<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:g="http://www.iochem-bd.org/dictionary/gaussian/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:compchem="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        convention="convention:compchem"
        id="gaussian.log">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2031</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000249296</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">3-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="-1.24631"
                        y3="-1.68169"
                        z3="-0.37556"/>
                  <atom elementType="O"
                        id="a2"
                        x3="1.2043"
                        y3="2.28506"
                        z3="-0.38714"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-1.07244"
                        y3="-0.23239"
                        z3="1.35152"/>
                  <atom elementType="O"
                        id="a4"
                        x3="1.89528"
                        y3="0.71508"
                        z3="1.07669"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.28512"
                        y3="0.09979"
                        z3="-0.68994"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.18456"
                        y3="-0.94214"
                        z3="-1.39961"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.91421"
                        y3="-1.88749"
                        z3="-0.43782"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.53682"
                        y3="0.87641"
                        z3="-1.75009"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.71857"
                        y3="-0.57802"
                        z3="0.25208"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.20017"
                        y3="1.01593"
                        z3="0.1364"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.86667"
                        y3="-2.82151"
                        z3="-1.19595"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.56227"
                        y3="1.7877"
                        z3="-1.14403"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.59306"
                        y3="-3.76976"
                        z3="-0.24463"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.85333"
                        y3="1.76749"
                        z3="-1.48818"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.24078"
                        y3="-2.46788"
                        z3="0.35825"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.01369"
                        y3="3.2994"
                        z3="0.2955"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-3.87222"
                        y3="2.68752"
                        z3="-0.90601"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-1.5475"
                        y3="-3.34847"
                        z3="1.37618"/>
                  <atom elementType="C"
                        id="a19"
                        x3="1.29899"
                        y3="3.76542"
                        z3="1.54551"/>
                  <atom elementType="H"
                        id="a20"
                        x3="1.91423"
                        y3="-0.41149"
                        z3="-2.0424"/>
                  <atom elementType="H"
                        id="a21"
                        x3="0.54785"
                        y3="-1.54497"
                        z3="-2.0830"/>
                  <atom elementType="H"
                        id="a22"
                        x3="2.47976"
                        y3="-1.3101"
                        z3="0.32528"/>
                  <atom elementType="H"
                        id="a23"
                        x3="1.17528"
                        y3="-2.48521"
                        z3="0.13316"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-1.00765"
                        y3="0.14473"
                        z3="-2.44038"/>
                  <atom elementType="H"
                        id="a25"
                        x3="0.1582"
                        y3="1.48675"
                        z3="-2.37035"/>
                  <atom elementType="H"
                        id="a26"
                        x3="2.30383"
                        y3="-3.40699"
                        z3="-1.94912"/>
                  <atom elementType="H"
                        id="a27"
                        x3="3.60784"
                        y3="-2.22564"
                        z3="-1.76409"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-1.16413"
                        y3="2.48825"
                        z3="-0.4059"/>
                  <atom elementType="H"
                        id="a29"
                        x3="2.89151"
                        y3="-4.40789"
                        z3="0.3045"/>
                  <atom elementType="H"
                        id="a30"
                        x3="4.2807"
                        y3="-4.42718"
                        z3="-0.78778"/>
                  <atom elementType="H"
                        id="a31"
                        x3="4.18249"
                        y3="-3.22002"
                        z3="0.49925"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-3.2443"
                        y3="1.06507"
                        z3="-2.22594"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-2.96709"
                        y3="-1.77457"
                        z3="0.81899"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-2.70422"
                        y3="-3.03517"
                        z3="-0.46906"/>
                  <atom elementType="H"
                        id="a35"
                        x3="3.00886"
                        y3="2.87012"
                        z3="0.50811"/>
                  <atom elementType="H"
                        id="a36"
                        x3="2.0745"
                        y3="4.07349"
                        z3="-0.49072"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-3.45088"
                        y3="3.38112"
                        z3="-0.16595"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-4.34906"
                        y3="3.29526"
                        z3="-1.68755"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-4.66703"
                        y3="2.12188"
                        z3="-0.39864"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-0.74803"
                        y3="-3.9450"
                        z3="0.91852"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-1.08615"
                        y3="-2.74477"
                        z3="2.1736"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-2.25056"
                        y3="-4.04007"
                        z3="1.85468"/>
                  <atom elementType="H"
                        id="a43"
                        x3="0.26862"
                        y3="4.07726"
                        z3="1.33208"/>
                  <atom elementType="H"
                        id="a44"
                        x3="1.23966"
                        y3="2.95759"
                        z3="2.29294"/>
                  <atom elementType="H"
                        id="a45"
                        x3="1.81648"
                        y3="4.60962"
                        z3="2.0151"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a16" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a7 a23" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a25" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a11 a26" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a28" order="S"/>
                  <bond atomRefs2="a13 a31" order="S"/>
                  <bond atomRefs2="a13 a29" order="S"/>
                  <bond atomRefs2="a13 a30" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a32" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a34" order="S"/>
                  <bond atomRefs2="a15 a33" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a16 a36" order="S"/>
                  <bond atomRefs2="a16 a35" order="S"/>
                  <bond atomRefs2="a17 a39" order="S"/>
                  <bond atomRefs2="a17 a38" order="S"/>
                  <bond atomRefs2="a17 a37" order="S"/>
                  <bond atomRefs2="a18 a41" order="S"/>
                  <bond atomRefs2="a18 a40" order="S"/>
                  <bond atomRefs2="a18 a42" order="S"/>
                  <bond atomRefs2="a19 a44" order="S"/>
                  <bond atomRefs2="a19 a43" order="S"/>
                  <bond atomRefs2="a19 a45" order="S"/>
               </bondArray>
               <formula concise="C15H26O4"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">244.15809999999988</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/C15H26O4/c1-5-9-11-15(12-10-6-2,13(16)18-7-3)14(17)19-8-4/h5,9H,6-8,10-12H2,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,13,18,19,14,11,15,16,12,7,8,6,9,10,5,3,4,1,2/E:(3,4)(7,8)(13,14)(16,17)(18,19)/CRV:5.3,9.3,13.3,14.3,16.1,17.1/rA:45OOO1O1CCCCC3C3CC3CC3CCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s5;s1s3s5;s2s4s5;s7;s8;s11;s12;s1;s2;s14;s15;s16;s6;s6;s7;s7;s8;s8;s11;s11;s12;s13;s13;s13;s14;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;/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-31543.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=000249296.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">000249296</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="45">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="45">16 16 16 16 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="45">15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="45">0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="45">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="44">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="44">1 1 2 2 3 4 5 5 5 5 6 6 6 7 7 7 8 8 8 11 11 11 12 12 13 13 13 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="44">9 15 10 16 9 10 6 8 9 10 7 20 21 11 22 23 12 24 25 13 26 27 14 28 29 30 31 17 32 18 33 34 19 35 36 37 38 39 40 41 42 43 44 45</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="44">1.375 1.4648 1.3729 1.4663 1.2056 1.2074 1.5486 1.5501 1.5343 1.5361 1.5333 1.1078 1.1117 1.5344 1.1116 1.1087 1.4998 1.1106 1.1137 1.527 1.1076 1.1078 1.3363 1.0928 1.0959 1.0955 1.0968 1.4912 1.0911 1.514 1.1048 1.105 1.5134 1.1045 1.105 1.0983 1.0989 1.0996 1.0975 1.1014 1.0962 1.0975 1.1022 1.0959</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="80">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="80">9 10 6 6 6 8 8 9 5 5 5 7 7 20 6 6 6 11 11 22 5 5 5 12 12 24 1 1 3 2 2 4 7 7 7 13 13 26 8 8 14 11 11 11 29 29 30 12 12 17 1 1 1 18 18 33 2 2 2 19 19 35 14 14 14 37 37 38 15 15 15 40 40 41 16 16 16 43 43 44</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="80">1 2 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="80">15 16 8 9 10 9 10 10 7 20 21 20 21 21 11 22 23 22 23 23 12 24 25 24 25 25 3 5 5 4 5 5 13 26 27 26 27 27 14 28 28 29 30 31 30 31 31 17 32 32 18 33 34 33 34 34 19 35 36 35 36 36 37 38 39 38 39 39 40 41 42 41 42 42 43 44 45 44 45 45</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="80">117.5633 117.6207 109.3687 111.3499 107.5664 107.1201 112.6438 108.8371 113.8119 109.0363 108.2941 110.2347 108.8942 106.2791 111.147 110.6392 109.771 109.8505 109.876 105.4013 112.9925 108.6512 108.94 111.1983 108.5884 106.2279 122.2587 108.9907 128.7012 121.708 110.3644 127.8279 111.4366 110.0173 109.9551 109.7007 109.5892 105.9953 123.1839 114.4174 122.3894 111.6692 111.2455 111.5255 107.5078 107.2206 107.4414 123.3865 122.0102 114.6033 109.7619 108.5697 100.6736 112.6847 113.3796 111.0197 109.6858 108.5491 100.5877 112.7176 113.4494 111.0791 112.9902 111.1046 110.8949 107.244 106.9321 107.3981 111.6749 111.0861 111.5157 107.1399 107.8371 107.3632 111.7299 111.0908 111.5999 106.8343 107.9256 107.4238</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="80">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="101">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="101">15 15 9 9 9 16 16 10 10 10 8 8 8 9 9 9 10 10 10 6 6 6 9 9 9 10 10 10 6 6 8 8 10 10 6 6 8 8 9 9 5 5 5 20 20 20 21 21 21 6 6 6 22 22 22 23 23 23 5 5 24 24 25 25 7 7 7 26 26 26 27 27 27 8 8 28 28 12 12 12 32 32 32 1 1 1 33 33 33 34 34 34 2 2 2 35 35 35 36 36 36</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="101">1 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 14 14 14 14 14 14 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:atom3" size="101">9 9 15 15 15 10 10 16 16 16 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="101">3 5 18 33 34 4 5 19 35 36 7 20 21 7 20 21 7 20 21 12 24 25 12 24 25 12 24 25 1 3 1 3 1 3 2 4 2 4 2 4 11 22 23 11 22 23 11 22 23 13 26 27 13 26 27 13 26 27 14 28 14 28 14 28 29 30 31 29 30 31 29 30 31 17 32 17 32 37 38 39 37 38 39 40 41 42 40 41 42 40 41 42 43 44 45 43 44 45 43 44 45</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="101">-1.8962 -179.5464 -78.085 45.488 162.127 -4.3118 179.051 -76.9823 46.5692 163.2267 -172.8285 63.6547 -51.584 -54.6356 -178.1525 66.6088 64.5323 -58.9846 -174.2233 172.7781 48.8745 -66.4445 51.9756 -71.928 172.7531 -67.6652 168.4312 53.1123 -42.9331 139.6131 76.6045 -100.8492 -161.3406 21.2057 112.3887 -63.9891 -8.2075 175.4148 -126.8489 56.7734 -175.6915 -53.3644 62.5455 -52.8282 69.4988 -174.5912 63.3991 -174.2739 -58.364 -179.7829 -57.8797 58.4979 57.4345 179.3377 -64.2848 -58.081 63.8222 -179.8002 -127.3205 53.766 -4.8281 176.2583 111.7023 -67.2112 60.5392 -179.3422 -59.4055 -61.5471 58.5715 178.5083 -177.5297 -57.4111 62.5256 -178.8883 1.1833 -0.0599 -179.9883 -0.045 120.5471 -120.0852 179.8881 -59.5197 59.848 -52.1505 67.3965 -172.8803 -173.2773 -53.7303 65.993 59.5483 179.0953 -61.1815 -52.1287 67.0711 -173.0692 -173.1977 -53.9978 65.8618 59.4575 178.6574 -61.4829</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="101">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">235</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">270</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301.basis" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="ernie">
                     <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                     <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                     <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                  <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                  <module cmlx:templateRef="natoms">
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">45</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</scalar>
                     <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                     <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l302.basis" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 13861 NPrTT= 69112 LenC2= 12514 LenP2D= 39168.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 2 Len= 12</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 242 RedAO= T EigKep= 1.33D-03 NBF= 242</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242</array>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Using GEDIIS/GDIIS optimizer.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.localminsaddle">
                     <scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">local minimum</scalar>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Step number 13 out of a maximum of 235</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
                            size="129">0.00200 0.00224 0.00302 0.00315 0.00340 0.00410 0.00512 0.00581 0.00610 0.00744 0.00796 0.00832 0.00881 0.01666 0.01724 0.02010 0.02076 0.02921 0.03321 0.03520 0.03588 0.03934 0.04174 0.04632 0.04742 0.04802 0.04824 0.05045 0.05121 0.05379 0.05471 0.05490 0.05559 0.05571 0.05589 0.05654 0.05707 0.05807 0.05853 0.06133 0.07061 0.07200 0.07299 0.08166 0.08345 0.08996 0.09620 0.11583 0.11626 0.12063 0.12212 0.12698 0.12997 0.13743 0.13752 0.14681 0.15864 0.15958 0.15985 0.15996 0.16000 0.16000 0.16000 0.16000 0.16001 0.16003 0.16005 0.16028 0.16168 0.16399 0.17689 0.21253 0.21858 0.21925 0.21972 0.22113 0.22148 0.22899 0.23124 0.24740 0.25048 0.25472 0.25964 0.26708 0.27193 0.28032 0.28777 0.29004 0.29256 0.29660 0.30391 0.30939 0.31005 0.32187 0.32417 0.32508 0.32558 0.32811 0.32838 0.32844 0.32857 0.32935 0.33124 0.33137 0.33166 0.33209 0.33395 0.33502 0.33712 0.33770 0.33891 0.33923 0.33957 0.33968 0.34038 0.34121 0.34136 0.34180 0.34474 0.34672 0.35328 0.35718 0.36296 0.38501 0.48738 0.50635 0.59998 0.88307 1.01762</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-5.48990844D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00147460 0.00000112 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000075 0.00000001 0.00000001</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="225">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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="225">2.64319 2.82756 2.64318 2.83058 2.35886 2.36260 2.97211 2.97888 2.91168 2.91202 2.91698 2.09716 2.09070 2.92229 2.08903 2.09392 2.85998 2.08960 2.09096 2.91734 2.09663 2.09733 2.56720 2.07659 2.09064 2.08940 2.09046 2.85712 2.08314 2.89355 2.08658 2.08240 2.89304 2.08664 2.08219 2.08664 2.09340 2.09320 2.08613 2.08389 2.08999 2.08604 2.08361 2.08990 2.02718 2.02569 1.88326 1.96106 1.88071 1.86839 1.98183 1.89041 2.04107 1.87307 1.86181 1.91473 1.89782 1.86766 1.94674 1.93108 1.90851 1.91357 1.90406 1.85755 2.01587 1.86613 1.86023 1.91281 1.91938 1.88445 2.14988 1.92402 2.20598 2.14108 1.95483 2.18456 1.96546 1.90955 1.90792 1.91182 1.91073 1.85508 2.16397 2.03139 2.08778 1.93659 1.94704 1.93610 1.88177 1.87649 1.88309 2.18374 2.06969 2.02975 1.93112 1.89265 1.80793 1.94237 1.95839 1.92604 1.92956 1.89296 1.80691 1.94140 1.96057 1.92705 1.94375 1.94271 1.93893 1.88746 1.88438 1.86344 1.93721 1.93090 1.91477 1.90243 1.88883 1.88854 1.93752 1.93187 1.91398 1.90138 1.88840 1.88952 -0.02097 -3.08027 -1.49306 0.64181 2.68811 -0.03580 -3.10205 -1.48780 0.64508 2.69217 -3.03396 1.09039 -0.90644 -0.97830 -3.13714 1.14922 1.10283 -1.05600 -3.05284 3.05128 0.91773 -1.09434 0.93685 -1.19670 3.07441 -1.14854 3.00109 0.98902 -0.74684 2.48031 1.31760 -1.73842 -2.82230 0.40486 1.81015 -1.25386 -0.27466 2.94451 -2.34745 0.87172 3.12684 -1.02124 1.01927 -1.01893 1.11618 -3.12650 1.01819 -3.12989 -1.08938 -3.13329 -1.00284 1.02199 1.00475 3.13520 -1.12315 -1.02312 1.10732 3.13216 -2.09013 1.06141 0.01832 -3.11334 2.08731 -1.04434 1.04975 -3.13485 -1.03491 -1.07941 1.01918 3.11912 -3.10712 -1.00853 1.09141 -3.12946 0.01245 0.00189 -3.13939 -0.00420 2.10357 -2.10548 3.13708 -1.03833 1.03580 -0.99136 1.12293 -3.07796 -3.09689 -0.98260 1.09970 1.01836 3.13265 -1.06824 -0.99488 1.11894 -3.08063 -3.09910 -0.98528 1.09833 1.01393 3.12775 -1.07183</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">0.000052 0.000010 0.008000 0.001475</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.410567e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="44">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="44">1 1 2 2 3 4 5 5 5 5 6 6 6 7 7 7 8 8 8 11 11 11 12 12 13 13 13 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="44">9 15 10 16 9 10 6 8 9 10 7 20 21 11 22 23 12 24 25 13 26 27 14 28 29 30 31 17 32 18 33 34 19 35 36 37 38 39 40 41 42 43 44 45</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="44">1.3987 1.4963 1.3987 1.4979 1.2483 1.2502 1.5728 1.5764 1.5408 1.541 1.5436 1.1098 1.1064 1.5464 1.1055 1.1081 1.5134 1.1058 1.1065 1.5438 1.1095 1.1099 1.3585 1.0989 1.1063 1.1057 1.1062 1.5119 1.1023 1.5312 1.1042 1.102 1.5309 1.1042 1.1018 1.1042 1.1078 1.1077 1.1039 1.1027 1.106 1.1039 1.1026 1.1059</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="80">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="80">9 10 6 6 6 8 8 9 5 5 5 7 7 20 6 6 6 11 11 22 5 5 5 12 12 24 1 1 3 2 2 4 7 7 7 13 13 26 8 8 14 11 11 11 29 29 30 12 12 17 1 1 1 18 18 33 2 2 2 19 19 35 14 14 14 37 37 38 15 15 15 40 40 41 16 16 16 43 43 44</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="80">1 2 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="80">15 16 8 9 10 9 10 10 7 20 21 20 21 21 11 22 23 22 23 23 12 24 25 24 25 25 3 5 5 4 5 5 13 26 27 26 27 27 14 28 28 29 30 31 30 31 31 17 32 32 18 33 34 33 34 34 19 35 36 35 36 36 37 38 39 38 39 39 40 41 42 41 42 42 43 44 45 44 45 45</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="80">116.1491 116.0637 107.9026 112.3607 107.7568 107.0511 113.5502 108.3122 116.945 107.319 106.6737 109.7062 108.7369 107.0092 111.5403 110.643 109.3497 109.6395 109.0948 106.4295 115.5009 106.9216 106.5831 109.5958 109.9725 107.9711 123.179 110.2385 126.3931 122.6747 112.0036 125.1663 112.6127 109.4092 109.316 109.5393 109.4768 106.2881 123.9864 116.3903 119.6209 110.9584 111.5572 110.9304 107.8173 107.515 107.8934 125.1193 118.5845 116.2963 110.6451 108.441 103.5867 111.2894 112.2074 110.3537 110.5555 108.4588 103.5286 111.2339 112.3322 110.4117 111.3688 111.309 111.0924 108.1436 107.9673 106.7673 110.9942 110.6323 109.7081 109.0014 108.2218 108.2056 111.0117 110.688 109.6631 108.9409 108.1975 108.2614</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="80">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="100">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="100">15 15 9 9 9 16 16 10 10 10 8 8 8 9 9 9 10 10 10 6 6 6 9 9 9 10 10 10 6 6 8 8 10 10 6 6 8 8 9 9 5 5 5 20 20 20 21 21 21 6 6 6 22 22 22 23 23 23 5 5 24 24 25 25 7 7 7 26 26 26 27 27 27 8 8 28 28 12 12 12 32 32 32 1 1 1 33 33 33 34 34 34 2 2 2 35 35 35 36 36</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="100">1 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="100">9 9 15 15 15 10 10 16 16 16 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="100">3 5 18 33 34 4 5 19 35 36 7 20 21 7 20 21 7 20 21 12 24 25 12 24 25 12 24 25 1 3 1 3 1 3 2 4 2 4 2 4 11 22 23 11 22 23 11 22 23 13 26 27 13 26 27 13 26 27 14 28 14 28 14 28 29 30 31 29 30 31 29 30 31 17 32 17 32 37 38 39 37 38 39 40 41 42 40 41 42 40 41 42 43 44 45 43 44 45 43 44</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="100">-1.2013 -176.4866 -85.5459 36.7731 154.0175 -2.0512 -177.7346 -85.2449 36.9602 154.2497 -173.8331 62.4747 -51.9354 -56.0525 -179.7447 65.8452 63.1876 -60.5046 -174.9147 174.8255 52.5821 -62.7013 53.6773 -68.5661 176.1505 -65.8066 171.95 56.6666 -42.791 142.1115 75.4931 -99.6043 -161.7059 23.1966 103.7141 -71.8409 -15.737 168.7081 -134.4992 49.9458 179.1546 -58.5128 58.3999 -58.3804 63.9521 -179.1352 58.3379 -179.3296 -62.4169 -179.5244 -57.4587 58.556 57.568 179.6337 -64.3516 -58.6207 63.445 179.4597 -119.7555 60.8141 1.0494 -178.381 119.5941 -59.8363 60.1464 -179.6134 -59.2957 -61.8457 58.3944 178.7121 -178.025 -57.7848 62.5329 -179.3047 0.7133 0.1083 -179.8736 -0.2409 120.5259 -120.6353 179.7415 -59.4917 59.347 -56.8007 64.3393 -176.354 -177.4387 -56.2987 63.008 58.3478 179.4878 -61.2054 -57.0022 64.1107 -176.5074 -177.5651 -56.4523 62.9297 58.0938 179.2066</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="100">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-1.246307"
                                 y3="-1.681694"
                                 z3="-0.375563">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.204299"
                                 y3="2.285058"
                                 z3="-0.387142">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-1.072441"
                                 y3="-0.232392"
                                 z3="1.351523">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="1.895278"
                                 y3="0.715081"
                                 z3="1.076687">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.285116"
                                 y3="0.099787"
                                 z3="-0.689936">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.184564"
                                 y3="-0.942144"
                                 z3="-1.399614">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.914209"
                                 y3="-1.88749"
                                 z3="-0.43782">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.536822"
                                 y3="0.876408"
                                 z3="-1.750094">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.718568"
                                 y3="-0.578019"
                                 z3="0.252076">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.200172"
                                 y3="1.015929"
                                 z3="0.136404">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.866674"
                                 y3="-2.821512"
                                 z3="-1.195945">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.562272"
                                 y3="1.787698"
                                 z3="-1.14403">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.593058"
                                 y3="-3.769757"
                                 z3="-0.244626">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.853327"
                                 y3="1.767486"
                                 z3="-1.488181">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.240778"
                                 y3="-2.467876"
                                 z3="0.358253">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.013686"
                                 y3="3.299398"
                                 z3="0.295498">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.872222"
                                 y3="2.687522"
                                 z3="-0.906014">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-1.547497"
                                 y3="-3.348465"
                                 z3="1.376181">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="1.298989"
                                 y3="3.765415"
                                 z3="1.545508">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="1.914227"
                                 y3="-0.411487"
                                 z3="-2.042399">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="0.547848"
                                 y3="-1.54497"
                                 z3="-2.083004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="2.479764"
                                 y3="-1.310099"
                                 z3="0.32528">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="1.175283"
                                 y3="-2.48521"
                                 z3="0.133163">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-1.007652"
                                 y3="0.144727"
                                 z3="-2.440376">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="0.158203"
                                 y3="1.486752"
                                 z3="-2.37035">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="2.30383"
                                 y3="-3.406987"
                                 z3="-1.949118">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="3.607839"
                                 y3="-2.225638"
                                 z3="-1.764094">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-1.164131"
                                 y3="2.488249"
                                 z3="-0.405899">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="2.891511"
                                 y3="-4.407889"
                                 z3="0.304497">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="4.280697"
                                 y3="-4.427177"
                                 z3="-0.787782">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="4.182486"
                                 y3="-3.220022"
                                 z3="0.499246">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-3.244301"
                                 y3="1.065075"
                                 z3="-2.225936">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-2.967094"
                                 y3="-1.774571"
                                 z3="0.818989">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-2.704221"
                                 y3="-3.035172"
                                 z3="-0.469059">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="3.008858"
                                 y3="2.870118"
                                 z3="0.508109">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="2.074496"
                                 y3="4.073492"
                                 z3="-0.490721">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-3.450876"
                                 y3="3.381117"
                                 z3="-0.165951">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-4.349063"
                                 y3="3.295258"
                                 z3="-1.687548">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-4.667027"
                                 y3="2.121882"
                                 z3="-0.398642">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-0.748032"
                                 y3="-3.944999"
                                 z3="0.918524">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-1.086155"
                                 y3="-2.744774"
                                 z3="2.173599">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-2.250564"
                                 y3="-4.040073"
                                 z3="1.85468">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="0.268619"
                                 y3="4.077255"
                                 z3="1.332082">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="1.239662"
                                 y3="2.957592"
                                 z3="2.292943">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="1.816483"
                                 y3="4.609618"
                                 z3="2.015102">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a7 a23" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a28" order="S"/>
                           <bond atomRefs2="a13 a31" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                           <bond atomRefs2="a13 a30" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a32" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a34" order="S"/>
                           <bond atomRefs2="a15 a33" order="S"/>
                           <bond atomRefs2="a16 a19" order="S"/>
                           <bond atomRefs2="a16 a36" order="S"/>
                           <bond atomRefs2="a16 a35" order="S"/>
                           <bond atomRefs2="a17 a39" order="S"/>
                           <bond atomRefs2="a17 a38" order="S"/>
                           <bond atomRefs2="a17 a37" order="S"/>
                           <bond atomRefs2="a18 a41" order="S"/>
                           <bond atomRefs2="a18 a40" order="S"/>
                           <bond atomRefs2="a18 a42" order="S"/>
                           <bond atomRefs2="a19 a44" order="S"/>
                           <bond atomRefs2="a19 a43" order="S"/>
                           <bond atomRefs2="a19 a45" order="S"/>
                        </bondArray>
                        <formula concise="C15H26O4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">244.15809999999988</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H26O4/c1-5-9-11-15(12-10-6-2,13(16)18-7-3)14(17)19-8-4/h5,9H,6-8,10-12H2,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,13,18,19,14,11,15,16,12,7,8,6,9,10,5,3,4,1,2/E:(3,4)(7,8)(13,14)(16,17)(18,19)/CRV:5.3,9.3,13.3,14.3,16.1,17.1/rA:45OOO1O1CCCCC3C3CC3CC3CCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s5;s1s3s5;s2s4s5;s7;s8;s11;s12;s1;s2;s14;s15;s16;s6;s6;s7;s7;s8;s8;s11;s11;s12;s13;s13;s13;s14;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="1035">0.000000 4.662695 0.000000 2.261312 3.813667 0.000000 4.209883 2.255011 3.127394 0.000000 2.370182 2.389977 2.474037 2.468231 0.000000 2.739480 3.382354 3.628577 3.063262 1.548635 0.000000 3.167821 4.232812 3.855020 3.011223 2.582010 1.533333 0.000000 2.989413 2.621724 3.337117 3.732536 1.550051 2.528465 3.920299 0.000000 1.374968 3.507596 1.205599 3.030558 1.534337 2.546091 3.020296 2.481345 0.000000 3.677573 1.372882 2.863493 1.207400 1.536060 2.488703 3.044573 2.568168 2.497121 0.000000 4.346128 5.430903 5.358149 4.314621 3.931218 2.530415 1.534386 5.056232 4.470345 4.390710 0.000000 3.567500 2.911041 3.247843 4.246969 2.543243 3.881040 5.108000 1.499770 2.873598 3.141056 6.392423 0.000000 5.272249 6.510550 6.068569 4.974143 5.110201 3.889760 2.529582 6.396029 5.387395 5.364129 1.527027 7.633588 0.000000 3.964502 4.236094 3.903202 5.498668 3.642559 4.863589 6.098484 2.495759 3.617608 4.431136 7.339122 1.336290 8.588560 0.000000 1.464766 5.917309 2.710901 5.268237 3.751231 4.141367 4.270187 4.304977 2.428983 4.901658 5.350388 4.563676 6.007662 4.660775 0.000000 5.990756 1.466285 4.807589 2.702401 3.767830 4.642362 5.239414 4.069449 4.743570 2.429269 6.357478 4.140646 7.263546 5.405190 7.166997 0.000000 5.125120 5.118815 4.632617 6.409811 4.901686 6.244133 7.391395 3.888123 4.685132 5.441511 8.708974 2.490422 9.892638 1.491151 5.553207 6.038372 0.000000 2.436688 6.512931 3.152173 5.334304 4.417890 4.578163 4.172344 5.352066 3.102597 5.304212 5.135992 5.721176 5.406460 6.006889 1.514019 7.618660 6.859001 0.000000 6.311897 2.436300 4.652287 3.143229 4.411573 5.554093 6.022244 4.751585 4.960738 3.091118 7.304848 4.396794 8.077509 5.516948 7.265910 1.513436 5.823507 7.664101 0.000000 3.792195 3.242719 4.524485 3.316355 2.178201 1.107780 2.180197 2.784198 3.496278 2.700847 2.726144 4.210644 4.162744 5.271115 5.220721 4.387063 6.661698 5.682962 5.540587 0.000000 2.480532 4.239810 4.017981 4.111818 2.171380 1.111678 2.165847 2.674025 2.826907 3.451015 2.791664 4.054745 4.195547 4.784785 3.819414 5.592303 6.231879 4.428208 6.475377 1.775788 0.000000 3.809576 3.880658 3.851336 2.237765 2.799093 2.188194 1.111555 4.264713 3.281863 2.661473 2.179035 5.300309 2.759372 6.418881 4.860561 4.633096 7.605576 4.634454 5.352012 2.594849 3.096336 0.000000 2.601641 4.798647 3.407617 3.413282 2.855188 2.174981 1.108739 4.216448 2.690388 3.501229 2.177253 5.232893 2.763769 6.078148 3.423513 5.847304 7.301668 3.115098 6.409394 3.095066 2.487795 1.766201 0.000000 2.766988 3.699934 3.811157 4.595872 2.176536 2.659001 4.083798 1.110643 2.802718 3.503323 5.035631 2.165057 6.427366 2.635629 4.022265 5.154167 4.126237 5.201916 5.858092 3.000856 2.324300 4.682675 4.278420 0.000000 3.998859 2.380068 4.280453 3.936365 2.182560 2.809854 4.266584 1.113686 3.450960 2.755211 5.222660 2.134119 6.629315 3.150611 5.370239 3.719576 4.453140 6.350215 4.672006 2.606623 3.070135 4.525311 4.804010 1.779088 0.000000 4.249257 6.004008 5.689595 5.129703 4.237713 2.762275 2.178233 5.143577 4.688625 5.012948 1.107630 6.525309 2.167719 7.320103 5.182601 7.078000 8.739263 5.088591 8.041484 3.022170 2.562910 3.098512 2.541493 4.880770 5.360022 0.000000 5.078053 5.293334 5.965326 4.432914 4.195462 2.766309 2.177551 5.176978 5.049494 4.462792 1.107784 6.574298 2.166404 7.600515 6.226504 6.108131 8.990370 6.139996 7.223363 2.497382 3.150961 2.544847 3.095851 5.232470 5.103859 1.769254 0.000000 4.170863 2.377204 3.240189 3.834341 2.808157 4.274510 5.350167 2.190527 3.167563 2.837560 6.713056 1.092760 7.862537 2.131717 5.128964 3.353870 2.761083 6.114737 3.392065 4.534632 4.691525 5.314136 5.522566 3.107359 2.571115 7.011568 6.843765 0.000000 5.001616 6.936900 5.851833 5.275754 5.301069 4.222446 2.803313 6.625602 5.263395 5.683897 2.183698 7.766577 1.095863 8.622767 5.486978 7.757121 9.877159 4.687822 8.418975 4.736479 4.403319 3.125103 2.582922 6.592732 7.026562 2.534947 3.091022 8.031788 0.000000 6.185093 7.394514 7.129441 5.967352 6.038845 4.701684 3.488947 7.229284 6.394527 6.322275 2.178123 8.537674 1.095476 9.474107 6.905208 8.124826 10.821414 6.309850 9.025153 4.827008 4.890693 3.768082 3.776635 7.183315 7.380653 2.509480 2.500539 8.809943 1.767281 0.000000 5.709951 6.321486 6.104635 4.588005 5.255928 4.216863 2.792636 6.641697 5.573294 5.193181 2.182623 7.796144 1.096804 8.850298 6.468688 6.873721 10.087227 5.798122 7.629256 4.415068 4.762815 2.564631 3.117248 6.848390 6.825185 3.091729 2.538056 7.873370 1.765098 1.767289 0.000000 3.867894 4.965840 4.381622 6.119239 3.968358 4.932198 6.206869 2.755443 3.901234 5.033528 7.315084 2.126482 8.605270 1.091112 4.490750 6.244698 2.183761 5.944218 6.492851 5.368830 4.605774 6.701871 6.140244 2.428091 3.431574 7.131460 7.615373 3.108869 8.602594 9.426490 8.996991 0.000000 2.096828 5.944397 2.500324 5.468769 4.045608 4.780314 5.041769 4.419740 2.609405 5.061513 6.260103 4.303107 6.938850 4.228728 1.104755 7.129332 4.868795 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6.606940 3.606785 8.557670 8.787317 7.656305 6.352255 7.831527 8.565612 1.821758 0.000000 5.525949 4.787580 4.584444 6.101906 4.999932 6.457539 7.524378 4.156295 4.828562 5.226641 8.913189 2.657527 10.037838 2.170060 5.995819 5.484619 1.098317 7.161585 5.063398 6.832952 6.628063 7.577685 7.476938 4.649363 4.633945 9.076050 9.155065 2.466575 10.055636 11.006060 10.113641 3.106487 5.271174 6.466694 6.514878 5.578046 0.000000 6.009863 5.792356 5.693551 7.300007 5.716807 6.975637 8.225039 4.515299 5.651983 6.270259 9.472244 3.214709 10.727243 2.147338 6.468685 6.664613 1.098870 7.834173 6.524890 7.286610 6.896661 8.479013 8.200439 4.653775 4.904320 9.447195 9.684960 3.526709 10.757910 11.615435 10.955285 2.546385 5.822004 6.653162 7.690296 6.580285 1.769002 0.000000 5.115569 5.873604 4.639691 6.871647 5.356999 6.680667 7.706443 4.520644 4.827342 5.994450 9.045965 3.210418 10.147124 2.145274 5.246471 6.819113 1.099586 6.542642 6.486468 7.241050 6.593770 7.961104 7.459269 4.633449 5.251082 9.031346 9.446629 3.522010 10.013182 11.095196 10.375742 2.545583 4.422075 5.518403 7.765389 7.018931 1.766024 1.771776 0.000000 2.654334 6.658076 3.751824 5.359893 4.473794 4.257444 3.627746 5.514716 3.432430 5.386837 4.335816 6.146619 4.497632 6.546524 2.173496 7.777952 7.555120 1.097473 8.002118 5.323570 4.055689 4.208718 2.539078 5.298629 6.414193 4.222166 5.396874 6.581331 3.719888 5.332175 5.001139 6.420267 3.105624 2.565121 7.792848 8.616776 7.883745 8.495902 7.341696 0.000000 2.766589 6.091205 2.643494 4.697101 4.262833 4.601466 4.068984 5.367503 2.919280 4.849777 5.194668 5.637078 5.365952 6.073880 2.169172 7.047574 6.837838 1.101433 6.961751 5.676369 4.714675 4.265015 3.056935 5.444644 6.332591 5.378412 6.148862 5.834760 4.699077 6.356364 5.548684 6.207129 2.512806 3.112252 7.146328 7.973523 6.970792 7.876358 6.566842 1.769203 0.000000 3.397715 7.547790 4.017409 6.356475 5.481166 5.655767 5.218669 6.332700 4.111103 6.357925 6.080899 6.590062 6.215149 6.727985 2.170528 8.630337 7.450620 1.096169 8.580242 6.760129 5.437095 5.671669 4.137348 6.124123 7.361986 5.967594 7.120996 6.993536 5.383242 7.056191 6.625241 6.610709 2.592021 2.572041 8.787805 9.488782 7.784456 8.411787 6.991884 1.772859 1.770694 0.000000 6.194881 2.653902 4.513522 3.743723 4.461959 5.787528 6.435736 4.515968 4.879808 3.416014 7.793189 3.837364 8.666804 4.799527 7.077016 2.173667 4.907850 7.644707 1.097478 5.851833 6.584087 5.909856 6.732414 5.596882 4.520055 8.421534 7.775806 2.756500 8.940535 9.639292 8.322393 5.837236 6.706487 7.916344 3.105643 2.565895 4.069810 5.572492 5.583860 8.096985 7.005972 8.515304 0.000000 5.901181 2.763405 4.050690 2.634002 4.239785 5.370843 5.602401 4.881943 4.527731 2.902116 6.943886 4.586095 7.565379 5.697878 6.729947 2.169270 6.036358 6.955218 1.102160 5.531810 6.316691 4.860323 5.856013 5.947011 5.007916 7.722396 6.995262 3.644482 7.805949 8.559998 7.073929 6.641371 6.500977 7.687398 2.514625 3.113032 5.312879 6.869656 6.544617 7.313393 6.159598 7.832054 1.766302 0.000000 7.394361 3.398400 5.677260 4.006775 5.477307 6.548410 6.945415 5.801000 6.037079 4.101700 8.163052 5.418425 8.858697 6.492906 8.324508 2.170853 6.677480 8.663467 1.095900 6.456343 7.502190 6.191808 7.368135 6.911026 5.633327 8.956478 8.013239 4.386971 9.241065 9.777125 8.318597 7.494113 8.066670 9.222290 2.592035 2.575490 5.831919 7.311027 7.351931 8.997816 7.908066 9.559485 1.773643 1.771753 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3889921 0.2819262 0.2017157</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="69">-10.02163 -9.95464 -9.95320 -9.93461 -9.89702 -9.89616 -9.88870 -9.88761 -9.88753 -9.88321 -9.88161 -9.87838 -9.87472 -9.86994 -1.02989 -1.02344 -0.94561 -0.94257 -0.77011 -0.71898 -0.70752 -0.70457 -0.68870 -0.65252 -0.62435 -0.60727 -0.58855 -0.56287 -0.55379 -0.51387 -0.51231 -0.48994 -0.48471 -0.46870 -0.42639 -0.42605 -0.42184 -0.41622 -0.41110 -0.40354 -0.39631 -0.39405 -0.38315 -0.37685 -0.37192 -0.36367 -0.35860 -0.35527 -0.34848 -0.34524 -0.34171 -0.33403 -0.32722 -0.32412 -0.31901 -0.31478 -0.31121 -0.30177 -0.29669 -0.29095 -0.28596 -0.28197 -0.27131 -0.26645 -0.25687 -0.25132 -0.22643 -0.22048 -0.20493</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="168">-0.03733 -0.03232 -0.00323 0.05621 0.07467 0.08610 0.09137 0.09270 0.09569 0.10500 0.10906 0.11082 0.12327 0.12692 0.13221 0.13491 0.13807 0.14613 0.14732 0.15604 0.15738 0.16487 0.16705 0.17266 0.17562 0.17773 0.17953 0.18498 0.18805 0.19149 0.19394 0.19759 0.20094 0.20278 0.20770 0.21142 0.21602 0.22189 0.22413 0.23185 0.23884 0.24753 0.25122 0.25217 0.25788 0.26365 0.27137 0.27557 0.27606 0.28396 0.28769 0.29207 0.29798 0.30339 0.30643 0.31446 0.32576 0.33140 0.33705 0.34476 0.34888 0.35829 0.36252 0.37154 0.38254 0.38396 0.39298 0.40442 0.41109 0.42150 0.43030 0.43423 0.44098 0.45326 0.46615 0.47093 0.48957 0.49589 0.50458 0.50967 0.51224 0.53667 0.54623 0.57053 0.57815 0.59694 0.59836 0.60921 0.63252 0.63573 0.66285 0.67589 0.71177 0.75470 0.78439 0.79826 0.80841 0.81375 0.82527 0.83875 0.86491 0.86930 0.87927 0.88329 0.89156 0.90588 0.91375 0.93508 0.93885 0.95206 0.96156 0.97384 0.99562 1.00708 1.02025 1.03055 1.05289 1.05796 1.08091 1.08182 1.08471 1.09713 1.09995 1.10173 1.10881 1.11812 1.12913 1.14680 1.15540 1.15844 1.16906 1.18992 1.19617 1.20878 1.23076 1.24890 1.26359 1.27779 1.33706 1.35186 1.36707 1.38552 1.40973 1.53980 1.54311 1.71792 1.74181 1.79430 1.83306 22.39562 22.46817 22.49262 22.49848 22.52988 22.55620 22.62163 22.62471 22.62508 22.63641 22.66374 22.68640 22.71133 22.72793 22.77302 41.52563 41.53907 41.58126 41.60606</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="242">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242</array>
                     <array dataType="xsd:string"
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                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">17  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">18  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">19  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">34  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">35  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">36  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">37  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">38  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">39  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">40  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">41  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">42  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">43  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">44  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">45  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                     </list>
                  </module>
                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="242">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="242">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S|38  H  1S|2S|39  H  1S|2S|40  H  1S|2S|41  H  1S|2S|42  H  1S|2S|43  H  1S|2S|44  H  1S|2S|45  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
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                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-0.6800 0.1194 -1.8032</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.9309</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-110.4526 -102.6397 -120.2987</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">8.1829 -1.3789 1.0523</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">0.6777 8.4906 -9.1684 8.1829 -1.3789 1.0523</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-60.1694 26.3067 59.8762 -10.8190 7.1655 11.8620 -14.1198 -1.7159 42.8625 6.3988</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-3107.2766 -3805.9452 -970.0014 391.0569 -62.2365 479.0982 34.8331 -59.6133 11.8939 -1116.7271 -690.7860 -814.0709 -5.7946 -27.4340 129.9824</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-1.262753"
                                 y3="-1.72411"
                                 z3="-0.330848">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.306036"
                                 y3="2.30406"
                                 z3="-0.319509">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-1.140445"
                                 y3="-0.191157"
                                 z3="1.418613">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="1.727237"
                                 y3="0.704434"
                                 z3="1.314941">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.277011"
                                 y3="0.112459"
                                 z3="-0.609465">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.234445"
                                 y3="-0.903288"
                                 z3="-1.334172">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.037729"
                                 y3="-1.869133"
                                 z3="-0.437185">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.547049"
                                 y3="0.875315"
                                 z3="-1.715748">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.741478"
                                 y3="-0.593305"
                                 z3="0.306297">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.147546"
                                 y3="1.040722"
                                 z3="0.259498">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.919104"
                                 y3="-2.823057"
                                 z3="-1.276579">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.615781"
                                 y3="1.814772"
                                 z3="-1.200272">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.72522"
                                 y3="-3.808661"
                                 z3="-0.403624">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.938115"
                                 y3="1.690516"
                                 z3="-1.485807">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.329237"
                                 y3="-2.46626"
                                 z3="0.411232">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.181783"
                                 y3="3.264218"
                                 z3="0.425346">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-4.024615"
                                 y3="2.621657"
                                 z3="-0.997543">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-1.709119"
                                 y3="-3.471753"
                                 z3="1.385407">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="1.378822"
                                 y3="4.001042"
                                 z3="1.500567">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="1.930536"
                                 y3="-0.310156"
                                 z3="-1.96285">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="0.604231"
                                 y3="-1.49816"
                                 z3="-2.021904">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="2.671196"
                                 y3="-1.306026"
                                 z3="0.272526">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="1.336733"
                                 y3="-2.469086"
                                 z3="0.176367">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-1.009719"
                                 y3="0.105389"
                                 z3="-2.36063">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="0.18655"
                                 y3="1.435715"
                                 z3="-2.32575">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="2.278896"
                                 y3="-3.390898"
                                 z3="-1.982734">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="3.616217"
                                 y3="-2.225478"
                                 z3="-1.900051">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-1.272625"
                                 y3="2.644129"
                                 z3="-0.566275">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="3.051237"
                                 y3="-4.442339"
                                 z3="0.20312">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="4.353817"
                                 y3="-4.477174"
                                 z3="-1.020427">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="4.389772"
                                 y3="-3.26578"
                                 z3="0.294508">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-3.263772"
                                 y3="0.851005"
                                 z3="-2.121685">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-2.961376"
                                 y3="-1.732222"
                                 z3="0.941126">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-2.904279"
                                 y3="-2.96103"
                                 z3="-0.388043">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="3.020845"
                                 y3="2.700051"
                                 z3="0.869145">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="2.548454"
                                 y3="3.942505"
                                 z3="-0.361768">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-3.610318"
                                 y3="3.427367"
                                 z3="-0.36631">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-4.564187"
                                 y3="3.089716"
                                 z3="-1.844274">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-4.780206"
                                 y3="2.074229"
                                 z3="-0.400593">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-1.042318"
                                 y3="-4.175003"
                                 z3="0.856749">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-1.133109"
                                 y3="-2.950174"
                                 z3="2.167849">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-2.508779"
                                 y3="-4.056628"
                                 z3="1.876983">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="0.515783"
                                 y3="4.52838"
                                 z3="1.058251">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="1.013698"
                                 y3="3.29602"
                                 z3="2.265649">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="2.022882"
                                 y3="4.749675"
                                 z3="1.998374">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a23" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a28" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                           <bond atomRefs2="a13 a31" order="S"/>
                           <bond atomRefs2="a13 a30" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a32" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a33" order="S"/>
                           <bond atomRefs2="a15 a34" order="S"/>
                           <bond atomRefs2="a16 a19" order="S"/>
                           <bond atomRefs2="a16 a35" order="S"/>
                           <bond atomRefs2="a16 a36" order="S"/>
                           <bond atomRefs2="a17 a38" order="S"/>
                           <bond atomRefs2="a17 a39" order="S"/>
                           <bond atomRefs2="a17 a37" order="S"/>
                           <bond atomRefs2="a18 a42" order="S"/>
                           <bond atomRefs2="a18 a40" order="S"/>
                           <bond atomRefs2="a18 a41" order="S"/>
                           <bond atomRefs2="a19 a45" order="S"/>
                           <bond atomRefs2="a19 a43" order="S"/>
                           <bond atomRefs2="a19 a44" order="S"/>
                        </bondArray>
                        <formula concise="C15H26O4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">244.15809999999988</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H26O4/c1-5-9-11-15(12-10-6-2,13(16)18-7-3)14(17)19-8-4/h5,9H,6-8,10-12H2,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,13,18,19,14,11,15,16,12,7,8,6,9,10,5,3,4,1,2/E:(3,4)(7,8)(13,14)(16,17)(18,19)/CRV:5.3,9.3,13.3,14.3,16.1,17.1/rA:45OOO1O1CCCCC3C3CC3CC3CCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s5;s1s3s5;s2s4s5;s7;s8;s11;s12;s1;s2;s14;s15;s16;s6;s6;s7;s7;s8;s8;s11;s11;s12;s13;s13;s13;s14;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="1035">0.000000 4.777547 0.000000 2.329274 3.902877 0.000000 4.188853 2.325434 3.006066 0.000000 2.412775 2.438459 2.492883 2.481316 0.000000 2.813610 3.364780 3.704734 3.137740 1.572775 0.000000 3.305377 4.238486 4.044796 3.128833 2.656409 1.543602 0.000000 3.031038 2.724834 3.363585 3.792975 1.576353 2.546125 3.980929 0.000000 1.398714 3.602592 1.248256 2.965812 1.540793 2.586793 3.147140 2.506654 0.000000 3.715150 1.398711 2.845343 1.250236 1.540974 2.515256 3.121706 2.607798 2.498128 0.000000 4.426062 5.459423 5.538131 4.536488 4.005365 2.554781 1.546408 5.087735 4.569153 4.519596 0.000000 3.661176 3.090657 3.332905 4.328385 2.613348 3.940757 5.244196 1.513434 2.972035 3.219636 6.486946 0.000000 5.406526 6.574563 6.331001 5.226225 5.225676 3.938410 2.571093 6.474070 5.549224 5.531786 1.543790 7.796405 0.000000 3.974977 4.444041 3.899740 5.530105 3.687177 4.915391 6.207232 2.536655 3.640425 4.490094 7.397509 1.358505 8.707014 0.000000 1.496282 6.041949 2.757559 5.227329 3.805804 4.264873 4.488515 4.343543 2.457631 4.940644 5.524591 4.629600 6.254797 4.609585 0.000000 6.109015 1.497880 4.895242 2.747814 3.825255 4.621846 5.207303 4.211611 4.841499 2.457862 6.363577 4.377787 7.286632 5.687038 7.293002 0.000000 5.192114 5.382976 4.697677 6.489000 4.995064 6.340052 7.565263 3.957144 4.776501 5.552544 8.828251 2.548459 10.087698 1.511922 5.544894 6.399756 0.000000 2.489785 6.734829 3.329685 5.408702 4.557500 4.760010 4.464203 5.464849 3.222774 5.458080 5.378423 5.885728 5.731159 6.033517 1.531202 7.837994 6.940433 0.000000 6.565772 2.489523 4.891622 3.320162 4.559309 5.666484 6.216751 4.880967 5.199036 3.218266 7.526841 4.587151 8.373947 5.735234 7.534079 1.530933 6.110678 8.086490 0.000000 3.854840 3.150348 4.569396 3.437243 2.178164 1.109768 2.183931 2.757686 3.516939 2.716022 2.786200 4.203951 4.229848 5.285264 5.332046 4.306130 6.707545 5.869720 5.557524 0.000000 2.529101 4.224636 4.072997 4.152962 2.167060 1.106353 2.168841 2.655666 2.837290 3.456285 2.769386 4.071738 4.206877 4.796172 3.932252 5.581930 6.280798 4.566884 6.576398 1.781551 0.000000 4.001850 3.904727 4.133407 2.453495 2.919268 2.192699 1.105468 4.366760 3.486467 2.798019 2.182331 5.503334 2.798450 6.598134 5.135145 4.598914 7.865981 5.011591 5.598508 2.556803 3.094134 0.000000 2.751287 4.798933 3.587275 3.394123 2.899123 2.178052 1.108055 4.279457 2.802569 3.515886 2.177211 5.381813 2.799236 6.191884 3.673487 5.800592 7.485838 3.427001 6.604380 3.096745 2.512300 1.772779 0.000000 2.744286 3.789861 3.793113 4.621645 2.173086 2.665956 4.109175 1.105767 2.769951 3.520470 5.018627 2.153074 6.447426 2.645118 4.004713 5.284463 4.156826 5.226653 5.982481 2.995999 2.300204 4.740753 4.309305 0.000000 4.008068 2.456068 4.292772 4.020338 2.169061 2.748135 4.232677 1.106490 3.450483 2.786223 5.167664 2.158421 6.612127 3.245606 5.389403 3.859133 4.572145 6.438128 4.758478 2.494243 2.978993 4.521244 4.778177 1.789426 0.000000 4.248551 6.012098 5.787866 5.286846 4.262267 2.774836 2.182351 5.124239 4.710504 5.093802 1.109489 6.548264 2.181735 7.299651 5.274554 7.078054 8.766737 5.220649 8.220967 3.100440 2.527547 3.096254 2.529650 4.814750 5.271790 0.000000 5.149574 5.324638 6.146367 4.742236 4.275729 2.782309 2.181418 5.194389 5.149900 4.628829 1.109857 6.647339 2.181202 7.646298 6.383450 6.132033 9.093489 6.380176 7.439065 2.552239 3.100951 2.541367 3.093041 5.200420 5.034697 1.775801 0.000000 4.374590 2.612668 3.463539 4.037395 2.968601 4.411262 5.598628 2.230796 3.394772 3.018284 6.925695 1.098882 8.163541 2.128092 5.309240 3.647020 2.785668 6.434564 3.625358 4.575856 4.774935 5.644559 5.788370 3.119941 2.585577 7.144313 7.028002 0.000000 5.126831 6.988045 6.092632 5.429401 5.394702 4.264843 2.838764 6.701281 5.404664 5.804411 2.197508 7.931078 1.106318 8.737089 5.735652 7.758631 10.070219 5.000083 8.704656 4.798160 4.427952 3.160017 2.614186 6.614077 7.010930 2.545584 3.107572 8.337013 0.000000 6.292912 7.467623 7.382803 6.261145 6.152558 4.754112 3.536427 7.290481 6.542681 6.508884 2.204568 8.675081 1.105663 9.561865 7.124370 8.169280 10.981441 6.599857 9.331997 4.911670 4.892533 3.815641 3.816744 7.180777 7.350663 2.532060 2.527435 9.087138 1.787455 0.000000 5.892270 6.396058 6.426524 4.888044 5.398561 4.264980 2.831625 6.749963 5.785497 5.390660 2.197084 8.007061 1.106226 9.023985 6.767417 6.894433 10.350517 6.199109 7.957832 4.458612 4.777087 2.606649 3.157487 6.897031 6.829120 3.107617 2.548863 8.229867 1.784466 1.788246 0.000000 3.720537 5.122729 4.257737 6.061522 3.920383 4.892001 6.192140 2.746990 3.787228 5.016547 7.241608 2.119840 8.573810 1.102348 4.277063 6.478042 2.231095 5.779522 6.678108 5.324881 4.526586 6.753434 6.121167 2.386166 3.505460 6.980990 7.539769 3.098267 8.561749 9.361086 9.020124 0.000000 2.122099 6.007626 2.432830 5.297180 4.036623 4.844483 5.187440 4.437026 2.574507 5.003705 6.378729 4.356303 7.129552 4.195912 1.104173 7.189055 4.883152 2.188950 7.212531 5.863970 4.641970 5.688104 4.427365 4.252924 5.533330 6.225802 7.181944 4.927127 6.636332 8.055713 7.537193 4.018123 0.000000 2.056174 6.741856 3.747974 6.147090 4.428992 4.717891 5.061432 4.694345 3.281149 5.731545 5.892396 5.012806 6.683486 4.779447 1.101958 8.079811 5.726520 2.198720 8.389413 5.734334 4.137528 5.853316 4.306594 4.108939 5.713082 5.439957 6.733801 5.840537 6.165381 7.441678 7.332252 4.203137 1.811055 0.000000 6.273945 2.123742 5.096796 2.419636 4.050993 4.585835 4.852881 4.768774 5.031706 2.575712 5.926146 5.154077 6.669288 6.486460 7.451431 1.104204 7.288976 7.792962 2.188038 4.274379 5.641202 4.065324 5.480524 5.780066 4.454114 6.766340 5.681879 4.527410 7.173440 7.540547 6.147788 7.201419 7.445615 8.290684 0.000000 6.829112 2.056669 5.819355 3.737760 4.459827 5.114088 5.834523 4.563229 5.643007 3.281594 6.837184 4.750914 7.840096 6.036336 8.090838 1.101848 6.734544 8.726441 2.199944 4.585892 6.011396 5.288145 6.547240 5.601741 3.964821 7.515251 6.445964 4.040822 8.418878 8.636212 7.468636 6.814444 8.016126 8.797260 1.811628 0.000000 5.661275 5.043267 4.730744 6.223380 5.114594 6.569860 7.743279 4.209224 4.984822 5.359568 9.084588 2.697060 10.303961 2.172966 6.081165 5.848228 1.104203 7.367559 5.357784 6.871614 6.690607 7.891169 7.715955 4.666472 4.714053 9.153382 9.302141 2.473511 10.326318 11.239977 10.451618 3.136730 5.362077 6.427330 6.784369 6.180280 0.000000 6.030161 6.115691 5.756090 7.433184 5.816014 7.058924 8.375880 4.588843 5.727364 6.422470 9.554204 3.276174 10.880135 2.174941 6.399310 7.119673 1.107778 7.850804 6.880249 7.331753 6.913226 8.726635 8.354886 4.669804 5.053419 9.425779 9.755686 3.558962 10.904969 11.724647 11.186603 2.603817 5.794699 6.441073 8.065184 7.315376 1.791159 0.000000 5.177328 6.091120 4.657183 6.867767 5.428409 6.775928 7.876273 4.592020 4.891499 6.053272 9.166796 3.274201 10.341696 2.172148 5.223251 7.111086 1.107675 6.586296 6.727604 7.291090 6.662040 8.209910 7.641435 4.683444 5.364942 9.066516 9.551742 3.557438 10.205961 11.257685 10.634254 2.599617 4.426898 5.373369 7.928448 7.563149 1.789077 1.778227 0.000000 2.732371 6.991181 4.024468 5.629323 4.719400 4.548395 4.059309 5.689354 3.636215 5.688233 4.698054 6.359056 4.944913 6.594386 2.185051 8.119294 7.650299 1.103931 8.551265 5.632499 4.261837 4.728904 3.005488 5.354843 6.566474 4.439364 5.753481 6.969835 4.154021 5.721309 5.536280 6.250334 3.107585 2.547574 7.985976 8.959484 8.117051 8.513238 7.389561 0.000000 2.786311 6.304234 2.858948 4.718601 4.368253 4.696723 4.243709 5.482715 3.028793 4.976992 5.319839 5.855077 5.563528 6.176023 2.179586 7.255584 7.030349 1.102746 7.421219 5.780856 4.762429 4.557216 3.208982 5.464322 6.416383 5.391045 6.295165 6.228253 4.857517 6.527113 5.840482 6.114637 2.516111 3.109621 7.132111 8.213519 7.295996 8.021826 6.718842 1.796505 0.000000 3.444958 7.735357 4.126052 6.397455 5.596815 5.853784 5.550787 6.409381 4.193449 6.478267 6.397544 6.688818 6.642695 6.672507 2.170238 8.814953 7.426987 1.105975 8.954395 6.963324 5.606952 6.080479 4.494479 6.125922 7.422506 6.185664 7.425272 7.238628 5.819310 7.461037 7.121774 6.375282 2.546279 2.546978 8.788924 9.724903 7.890243 8.315208 6.923449 1.790362 1.789220 0.000000 6.647286 2.733189 5.014677 4.019462 4.726378 5.978560 6.743947 4.708457 5.327082 3.633303 8.079048 4.124095 9.052282 5.143454 7.578770 2.185001 5.336393 8.310196 1.103886 5.877075 6.768631 6.269248 7.100437 5.794718 4.596133 8.664360 7.998678 3.063966 9.361281 10.007568 8.737278 6.157931 7.162366 8.359417 3.107070 2.547833 4.501812 6.024990 6.016526 8.844047 7.738142 9.138964 0.000000 6.093088 2.784329 4.185476 2.851193 4.352476 5.535488 5.918847 4.913987 4.695375 3.021411 7.322640 4.595744 8.059396 5.680483 6.915052 2.179942 6.040511 7.347878 1.102599 5.632521 6.444760 5.281919 6.140512 5.973005 5.022534 8.022740 7.390068 3.697570 8.263643 9.076191 7.638094 6.597237 6.545134 7.844953 2.516752 3.110746 5.322215 6.931581 6.493916 7.875810 6.605550 8.162128 1.795673 0.000000 7.624340 3.444922 5.895303 4.113206 5.599345 6.609349 7.052715 5.950624 6.249180 4.188823 8.299085 5.664351 9.050562 6.790395 8.574945 2.169389 7.076454 9.049611 1.105928 6.426641 7.563772 6.330118 7.476699 7.054572 5.749130 9.065523 8.147957 4.676657 9.421974 9.984046 8.529528 7.753917 8.244731 9.456578 2.544022 2.549122 6.250854 7.804543 7.693833 9.505190 8.323262 9.904628 1.790014 1.789694 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3610789 0.2745902 0.1928080</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= 236 236 236 236 236 MxSgAt= 45 MxSgA2= 45.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 13861 NPrTT= 69112 LenC2= 12432 LenP2D= 38666.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 2 Len= 12</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 242 RedAO= T EigKep= 1.44D-03 NBF= 242</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 238 238 238 238 238 MxSgAt= 45 MxSgA2= 45.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-886.391497311600</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-886.387313941714</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.004183369886</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-886.719540217199</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.332226275485</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-886.595833769403</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.123706447797</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-886.881823436577</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.285989667175</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-886.918954377302</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.037130940725</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-886.919438772363</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000484395061</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-886.919599023299</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000160250936</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-886.919620168952</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000021145654</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-886.919795225445</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000175056492</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-886.919792900142</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000002325302</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-886.919796268759</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003368616</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-886.919796214407</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000054352</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-886.919796294243</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000079837</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-886.919796299112</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004869</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-886.919796299429</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000317</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-886.919796299442</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000013</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-886.919796299460</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000019</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">-886.919796299</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.834817861734e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.258683027491e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.894124204312e+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=439654474.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      197236 IEndB=      197236 NGot=   939524096 MDV=   507043955</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   507043955 LenY=   506984950</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  29403 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">-2.67533465e-01 4.69911930e-02 -7.09441162e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="45">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="45">8 8 8 8 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">0.003935906 -0.003802580 -0.018788479</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007583464 0.007008316 -0.014893633</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.015709814 0.026384847 0.061656754</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.035449373 -0.022332848 0.053607171</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002382718 0.001210447 -0.000273625</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000079942 -0.006889273 -0.002763252</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005068910 0.000797882 0.002208757</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002750796 0.002153090 -0.012770671</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.019917607 -0.014817906 -0.047913657</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.033446802 0.009887660 -0.042168107</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001064044 -0.000489689 -0.000617190</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.014871968 -0.004798615 -0.003291638</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004334774 -0.003458482 -0.000734966</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.014839433 0.005764220 0.001834515</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008168587 -0.002096006 -0.007033410</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005416620 0.005813561 -0.008043407</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007787723 0.006035360 0.004504873</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004181231 -0.002915635 0.010030572</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003215460 -0.000814747 0.011491516</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001118826 0.001772569 0.000658330</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000922461 0.002633019 0.002712220</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000785784 -0.002408731 -0.004191195</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000421109 -0.000803561 -0.002135209</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000618102 0.001069207 0.004147512</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000368994 -0.004062124 0.003608574</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001188528 -0.000551934 -0.000870744</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000385595 0.001519793 -0.000118243</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003775973 0.003630249 0.001808835</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005114464 -0.003512555 0.002983149</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004577680 -0.004796899 -0.002855979</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002899601 0.003848726 0.003745337</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002348134 -0.005966651 -0.004909191</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001248585 -0.002174348 0.001297791</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004143918 -0.002215424 0.005995519</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000926395 0.002318108 0.001474829</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004502366 0.002844840 0.005478500</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003789559 0.001562763 0.002188172</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004233592 0.002714988 -0.003840704</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005442138 -0.002146950 0.001375691</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001689069 -0.002861666 -0.004289698</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000839800 0.001899882 0.000685477</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005115510 -0.003459257 0.001478609</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003360983 0.002682117 -0.003485426</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001640052 -0.001147038 -0.000135120</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003862904 0.004971270 0.001150844</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.061656754</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.011597215</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">-886.936197652107</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-886.936215553056</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000017900949</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-886.936215223707</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000329348</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-886.936215651625</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000427917</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-886.936215672082</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000020458</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-886.936215675471</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003388</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-886.936215675684</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000213</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-886.936215675709</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000025</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-886.936215675712</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000004</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-886.936215676</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">9</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.824775485438e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.196920417840e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.863927225301e+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=439654474.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      197236 IEndB=      197236 NGot=   939524096 MDV=   507043955</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   507043955 LenY=   506984950</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  29403 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="242">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242</array>
                     <array dataType="xsd:string" dictRef="x:label" size="242">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
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                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">8.824775485438D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT5258S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Sat Feb  3 19:18:31 2018</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="45">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="45">O O O O 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="45">-0.265665 -0.266099 -0.185797 -0.200015 0.123092 -0.454109 -0.380485 -0.508487 0.191962 0.185933 -0.362480 -0.148895 -0.715269 -0.214702 -0.261666 -0.258626 -0.746759 -0.687268 -0.684802 0.205897 0.225764 0.250130 0.204238 0.216774 0.229315 0.194500 0.194222 0.261125 0.211785 0.216989 0.220142 0.226095 0.229006 0.216675 0.227707 0.218208 0.227511 0.219469 0.221753 0.224298 0.262509 0.222138 0.224731 0.266762 0.222395</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                     <module cmlx:templateRef="l601.orbital.closedshell">
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                               delimiter="|"
                               dictRef="cc:occupation"
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                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">40  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">41  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">42  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">43  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">44  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">45  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </list>
                     </module>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                     <module cmlx:templateRef="l601.grossorbpop">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="242">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="242">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S|38  H  1S|2S|39  H  1S|2S|40  H  1S|2S|41  H  1S|2S|42  H  1S|2S|43  H  1S|2S|44  H  1S|2S|45  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="242">1.13240 0.85927 0.94806 0.91103 1.12766 1.08767 1.19926 0.33067 0.27677 0.40659 1.13241 0.85926 0.94999 0.90680 1.18797 1.02087 1.20340 0.40319 0.19897 0.41250 1.13253 0.85912 0.97618 0.86006 1.13856 1.18861 1.04995 0.37304 0.40140 0.23654 1.13253 0.85912 0.97513 0.86279 1.07318 1.25887 1.04597 0.34442 0.42391 0.25141 1.17435 0.81372 0.72140 0.62071 0.85620 0.86719 0.86457 -0.03392 0.05590 -0.04358 1.17432 0.81408 0.72201 0.67419 0.89115 0.87763 0.87981 0.11648 0.10335 0.16188 1.17427 0.81419 0.72144 0.63793 0.89659 0.88295 0.88541 0.13869 0.09821 0.12693 1.17428 0.81408 0.72465 0.68389 0.90406 0.90198 0.86127 0.14670 0.11851 0.15307 1.17464 0.81380 0.80059 0.28764 0.81228 0.77561 0.84022 0.13122 0.08824 0.06872 1.17464 0.81376 0.80107 0.29495 0.79639 0.80322 0.82850 0.14985 0.05834 0.08011 1.17431 0.81428 0.72344 0.61190 0.88913 0.88043 0.87980 0.13016 0.10593 0.14148 1.17445 0.81402 0.75572 0.47537 0.90979 0.85810 0.81649 -0.00213 0.16848 0.19244 1.17426 0.81436 0.72471 0.68597 0.90376 0.89690 0.89896 0.20957 0.19819 0.19575 1.17448 0.81414 0.75626 0.48831 0.91334 0.85237 0.80479 0.02991 0.13600 0.21236 1.17445 0.81419 0.75071 0.60718 0.79555 0.88046 0.89657 0.11221 0.09849 0.13229 1.17445 0.81419 0.75106 0.60557 0.85050 0.83052 0.89116 0.12452 0.09481 0.12366 1.17423 0.81436 0.72660 0.70785 0.90444 0.90183 0.91417 0.19525 0.19132 0.20739 1.17423 0.81439 0.72773 0.67648 0.91671 0.89785 0.90389 0.20187 0.17263 0.18129 1.17423 0.81440 0.72759 0.67750 0.90726 0.91502 0.89671 0.18324 0.19786 0.17116 0.51225 0.28646 0.51069 0.27047 0.51181 0.25436 0.51380 0.28356 0.51176 0.27632 0.50811 0.26446 0.51439 0.29139 0.51413 0.29416 0.51416 0.23995 0.51096 0.27854 0.51156 0.27443 0.51072 0.27370 0.51609 0.27299 0.50997 0.25382 0.51635 0.26430 0.51026 0.25594 0.51618 0.26256 0.51038 0.26401 0.50737 0.27342 0.50730 0.27012 0.50886 0.26859 0.50784 0.23510 0.50708 0.27673 0.50890 0.26896 0.50743 0.23088 0.50706 0.27703</matrix>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="45">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="45">O O O O 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="45">-0.279380 -0.275358 -0.216003 -0.227322 0.103461 -0.414887 -0.376612 -0.482497 0.207028 0.199168 -0.350867 -0.162723 -0.702428 -0.181957 -0.262101 -0.260441 -0.737444 -0.667061 -0.664973 0.201292 0.218849 0.233829 0.202645 0.211927 0.227433 0.194220 0.191715 0.245897 0.210493 0.214008 0.215579 0.210925 0.236215 0.219354 0.233804 0.221263 0.225607 0.219213 0.222581 0.222554 0.257064 0.216187 0.222139 0.261693 0.215911</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-2.07690740e-01 8.12526429e-03 -8.23566327e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-0.5279 0.0207 -2.0933</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.1589</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-107.4952 -101.5771 -122.1643</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">9.0469 -1.2165 1.2667</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">2.9170 8.8351 -11.7521 9.0469 -1.2165 1.2667</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-57.7328 27.6043 51.7428 -8.8494 8.5993 11.5134 -12.9045 -3.5946 42.3061 9.0657</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-3289.7543 -3885.8329 -1014.1589 382.0542 -52.3896 466.4719 18.5150 -66.0030 -9.8124 -1144.6160 -735.5567 -839.9730 -11.7255 -24.2458 126.7124</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">-886.9362157</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">4.454E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.012E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">2.1687398,6.5686736,-8.7374134,6.7261623,-0.9044061,0.9417324</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C15H26O4)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.2076907 0.0081253 -0.8235663</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="-1.26275264"
                        y3="-1.72410991"
                        z3="-0.33084788">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000005480 0.000009834 -0.000007174</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000018271 0.000004560 0.000025128</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000012097 -0.000017515 -0.000001991</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000011170 0.000023319 -0.000002087</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000010691 0.000036010 0.000009895</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000011292 -0.000021790 0.000003608</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000005868 0.000008046 0.000013379</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000015241 -0.000018788 -0.000030652</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000003084 -0.000003252 0.000012714</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000020872 -0.000019183 -0.000038005</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000001575 -0.000007296 -0.000012856</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000019250 0.000008806 0.000024880</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000009536 -0.000006219 0.000007009</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000029164 -0.000018315 -0.000004390</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000010600 0.000002645 -0.000002012</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000007734 -0.000003494 -0.000013234</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000002396 0.000001052 0.000000901</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000011021 0.000007032 0.000018893</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000002331 -0.000006107 0.000014986</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000000548 -0.000003478 -0.000000985</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000010063 0.000003077 0.000000447</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000004672 0.000005484 -0.000000742</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000000625 -0.000000823 0.000004227</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000003769 0.000006075 -0.000001860</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000000253 -0.000009579 -0.000000801</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000000344 0.000000637 0.000002067</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000000544 0.000002093 0.000003907</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000007211 -0.000001415 -0.000011127</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">-0.000002241 0.000000621 0.000003457</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">-0.000001421 0.000000419 0.000001088</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">-0.000000402 0.000003467 -0.000000750</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">0.000004481 -0.000000683 0.000000498</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">0.000005115 0.000003441 0.000005032</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">0.000004299 -0.000002394 0.000003047</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">-0.000002622 -0.000004061 -0.000000995</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.35" size="3">-0.000003100 0.000001418 -0.000004273</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.36" size="3">-0.000001778 0.000001125 -0.000001959</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.37" size="3">-0.000007631 0.000000140 -0.000000397</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.38" size="3">-0.000001814 0.000002428 0.000000706</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.39" size="3">-0.000002537 -0.000000282 0.000002935</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.40" size="3">-0.000003984 0.000001296 0.000000190</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.41" size="3">-0.000004915 -0.000006193 0.000002262</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.42" size="3">0.000002632 0.000003370 -0.000006874</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.43" size="3">0.000003317 0.000002278 -0.000009182</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.44" size="3">0.000002387 0.000012198 -0.000008914</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="1.30603597"
                        y3="2.30406012"
                        z3="-0.31950944"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-1.14044514"
                        y3="-0.19115746"
                        z3="1.41861298"/>
                  <atom elementType="O"
                        id="a4"
                        x3="1.72723714"
                        y3="0.70443423"
                        z3="1.31494085"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.27701146"
                        y3="0.11245877"
                        z3="-0.60946493"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.23444485"
                        y3="-0.903288"
                        z3="-1.33417177"/>
                  <atom elementType="C"
                        id="a7"
                        x3="2.03772883"
                        y3="-1.86913266"
                        z3="-0.43718517"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.54704947"
                        y3="0.87531517"
                        z3="-1.71574838"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.7414778"
                        y3="-0.59330501"
                        z3="0.30629732"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.14754553"
                        y3="1.0407223"
                        z3="0.25949845"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.91910445"
                        y3="-2.82305703"
                        z3="-1.27657939"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.61578088"
                        y3="1.81477187"
                        z3="-1.20027234"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.7252201"
                        y3="-3.80866054"
                        z3="-0.40362433"/>
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                        id="a14"
                        x3="-2.93811476"
                        y3="1.69051595"
                        z3="-1.48580739"/>
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                        id="a15"
                        x3="-2.32923715"
                        y3="-2.46625977"
                        z3="0.41123235"/>
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                        id="a16"
                        x3="2.18178312"
                        y3="3.26421789"
                        z3="0.42534617"/>
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                        x3="-4.02461481"
                        y3="2.62165676"
                        z3="-0.99754257"/>
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                        x3="-1.70911936"
                        y3="-3.47175338"
                        z3="1.38540666"/>
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                        x3="1.3788224"
                        y3="4.00104243"
                        z3="1.50056653"/>
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                        z3="-1.9628501"/>
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                        id="a21"
                        x3="0.60423112"
                        y3="-1.49815973"
                        z3="-2.02190375"/>
                  <atom elementType="H"
                        id="a22"
                        x3="2.67119611"
                        y3="-1.30602641"
                        z3="0.27252588"/>
                  <atom elementType="H"
                        id="a23"
                        x3="1.33673273"
                        y3="-2.46908562"
                        z3="0.17636682"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-1.00971942"
                        y3="0.10538906"
                        z3="-2.36062979"/>
                  <atom elementType="H"
                        id="a25"
                        x3="0.18655048"
                        y3="1.4357152"
                        z3="-2.32575015"/>
                  <atom elementType="H"
                        id="a26"
                        x3="2.27889613"
                        y3="-3.39089815"
                        z3="-1.98273425"/>
                  <atom elementType="H"
                        id="a27"
                        x3="3.61621716"
                        y3="-2.22547816"
                        z3="-1.90005074"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-1.27262506"
                        y3="2.64412921"
                        z3="-0.56627486"/>
                  <atom elementType="H"
                        id="a29"
                        x3="3.05123718"
                        y3="-4.4423392"
                        z3="0.20311971"/>
                  <atom elementType="H"
                        id="a30"
                        x3="4.35381743"
                        y3="-4.47717409"
                        z3="-1.02042706"/>
                  <atom elementType="H"
                        id="a31"
                        x3="4.38977157"
                        y3="-3.26577971"
                        z3="0.29450774"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-3.26377167"
                        y3="0.85100511"
                        z3="-2.12168501"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-2.9613756"
                        y3="-1.73222153"
                        z3="0.94112604"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-2.90427906"
                        y3="-2.96102977"
                        z3="-0.38804261"/>
                  <atom elementType="H"
                        id="a35"
                        x3="3.02084503"
                        y3="2.70005056"
                        z3="0.8691454"/>
                  <atom elementType="H"
                        id="a36"
                        x3="2.54845368"
                        y3="3.94250501"
                        z3="-0.36176842"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-3.61031799"
                        y3="3.42736673"
                        z3="-0.36630979"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-4.56418678"
                        y3="3.08971579"
                        z3="-1.8442741"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-4.78020636"
                        y3="2.07422906"
                        z3="-0.40059344"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-1.04231804"
                        y3="-4.17500281"
                        z3="0.85674894"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-1.13310942"
                        y3="-2.95017449"
                        z3="2.16784908"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-2.50877865"
                        y3="-4.05662787"
                        z3="1.87698308"/>
                  <atom elementType="H"
                        id="a43"
                        x3="0.51578298"
                        y3="4.52838025"
                        z3="1.05825086"/>
                  <atom elementType="H"
                        id="a44"
                        x3="1.01369753"
                        y3="3.29601997"
                        z3="2.26564867"/>
                  <atom elementType="H"
                        id="a45"
                        x3="2.02288215"
                        y3="4.74967541"
                        z3="1.99837412"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a16" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a23" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a25" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a11 a26" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a28" order="S"/>
                  <bond atomRefs2="a13 a29" order="S"/>
                  <bond atomRefs2="a13 a31" order="S"/>
                  <bond atomRefs2="a13 a30" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a32" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a33" order="S"/>
                  <bond atomRefs2="a15 a34" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a16 a35" order="S"/>
                  <bond atomRefs2="a16 a36" order="S"/>
                  <bond atomRefs2="a17 a38" order="S"/>
                  <bond atomRefs2="a17 a39" order="S"/>
                  <bond atomRefs2="a17 a37" order="S"/>
                  <bond atomRefs2="a18 a42" order="S"/>
                  <bond atomRefs2="a18 a40" order="S"/>
                  <bond atomRefs2="a18 a41" order="S"/>
                  <bond atomRefs2="a19 a45" order="S"/>
                  <bond atomRefs2="a19 a43" order="S"/>
                  <bond atomRefs2="a19 a44" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">244.15809999999988</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C15H26O4/c1-5-9-11-15(12-10-6-2,13(16)18-7-3)14(17)19-8-4/h5,9H,6-8,10-12H2,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,13,18,19,14,11,15,16,12,7,8,6,9,10,5,3,4,1,2/E:(3,4)(7,8)(13,14)(16,17)(18,19)/CRV:5.3,9.3,13.3,14.3,16.1,17.1/rA:45OOO1O1CCCCC3C3CC3CC3CCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s5;s1s3s5;s2s4s5;s7;s8;s11;s12;s1;s2;s14;s15;s16;s6;s6;s7;s7;s8;s8;s11;s11;s12;s13;s13;s13;s14;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2031</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000249296</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">3-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">129</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C15H26O4)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#pfreq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-1.26275"
                        y3="-1.72411"
                        z3="-0.33085"/>
                  <atom elementType="O"
                        id="a2"
                        x3="1.30604"
                        y3="2.30406"
                        z3="-0.31951"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-1.14045"
                        y3="-0.19116"
                        z3="1.41861"/>
                  <atom elementType="O"
                        id="a4"
                        x3="1.72724"
                        y3="0.70443"
                        z3="1.31494"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.27701"
                        y3="0.11246"
                        z3="-0.60947"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.23445"
                        y3="-0.90329"
                        z3="-1.33417"/>
                  <atom elementType="C"
                        id="a7"
                        x3="2.03773"
                        y3="-1.86913"
                        z3="-0.43719"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.54705"
                        y3="0.87532"
                        z3="-1.71575"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.74148"
                        y3="-0.59331"
                        z3="0.3063"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.14755"
                        y3="1.04072"
                        z3="0.2595"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.9191"
                        y3="-2.82306"
                        z3="-1.27658"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.61578"
                        y3="1.81477"
                        z3="-1.20027"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.72522"
                        y3="-3.80866"
                        z3="-0.40362"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.93812"
                        y3="1.69052"
                        z3="-1.48581"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.32924"
                        y3="-2.46626"
                        z3="0.41123"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.18178"
                        y3="3.26422"
                        z3="0.42535"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-4.02461"
                        y3="2.62166"
                        z3="-0.99754"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-1.70912"
                        y3="-3.47175"
                        z3="1.38541"/>
                  <atom elementType="C"
                        id="a19"
                        x3="1.37882"
                        y3="4.00104"
                        z3="1.50057"/>
                  <atom elementType="H"
                        id="a20"
                        x3="1.93054"
                        y3="-0.31016"
                        z3="-1.96285"/>
                  <atom elementType="H"
                        id="a21"
                        x3="0.60423"
                        y3="-1.49816"
                        z3="-2.0219"/>
                  <atom elementType="H"
                        id="a22"
                        x3="2.6712"
                        y3="-1.30603"
                        z3="0.27253"/>
                  <atom elementType="H"
                        id="a23"
                        x3="1.33673"
                        y3="-2.46909"
                        z3="0.17637"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-1.00972"
                        y3="0.10539"
                        z3="-2.36063"/>
                  <atom elementType="H"
                        id="a25"
                        x3="0.18655"
                        y3="1.43572"
                        z3="-2.32575"/>
                  <atom elementType="H"
                        id="a26"
                        x3="2.2789"
                        y3="-3.3909"
                        z3="-1.98273"/>
                  <atom elementType="H"
                        id="a27"
                        x3="3.61622"
                        y3="-2.22548"
                        z3="-1.90005"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-1.27263"
                        y3="2.64413"
                        z3="-0.56628"/>
                  <atom elementType="H"
                        id="a29"
                        x3="3.05124"
                        y3="-4.44234"
                        z3="0.20312"/>
                  <atom elementType="H"
                        id="a30"
                        x3="4.35382"
                        y3="-4.47717"
                        z3="-1.02043"/>
                  <atom elementType="H"
                        id="a31"
                        x3="4.38977"
                        y3="-3.26578"
                        z3="0.29451"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-3.26377"
                        y3="0.85101"
                        z3="-2.12169"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-2.96138"
                        y3="-1.73222"
                        z3="0.94113"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-2.90428"
                        y3="-2.96103"
                        z3="-0.38804"/>
                  <atom elementType="H"
                        id="a35"
                        x3="3.02085"
                        y3="2.70005"
                        z3="0.86915"/>
                  <atom elementType="H"
                        id="a36"
                        x3="2.54845"
                        y3="3.94251"
                        z3="-0.36177"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-3.61032"
                        y3="3.42737"
                        z3="-0.36631"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-4.56419"
                        y3="3.08972"
                        z3="-1.84427"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-4.78021"
                        y3="2.07423"
                        z3="-0.40059"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-1.04232"
                        y3="-4.1750"
                        z3="0.85675"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-1.13311"
                        y3="-2.95017"
                        z3="2.16785"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-2.50878"
                        y3="-4.05663"
                        z3="1.87698"/>
                  <atom elementType="H"
                        id="a43"
                        x3="0.51578"
                        y3="4.52838"
                        z3="1.05825"/>
                  <atom elementType="H"
                        id="a44"
                        x3="1.0137"
                        y3="3.29602"
                        z3="2.26565"/>
                  <atom elementType="H"
                        id="a45"
                        x3="2.02288"
                        y3="4.74967"
                        z3="1.99837"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a16" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a23" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a25" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a11 a26" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a28" order="S"/>
                  <bond atomRefs2="a13 a29" order="S"/>
                  <bond atomRefs2="a13 a31" order="S"/>
                  <bond atomRefs2="a13 a30" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a32" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a33" order="S"/>
                  <bond atomRefs2="a15 a34" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a16 a35" order="S"/>
                  <bond atomRefs2="a16 a36" order="S"/>
                  <bond atomRefs2="a17 a38" order="S"/>
                  <bond atomRefs2="a17 a39" order="S"/>
                  <bond atomRefs2="a17 a37" order="S"/>
                  <bond atomRefs2="a18 a42" order="S"/>
                  <bond atomRefs2="a18 a40" order="S"/>
                  <bond atomRefs2="a18 a41" order="S"/>
                  <bond atomRefs2="a19 a45" order="S"/>
                  <bond atomRefs2="a19 a43" order="S"/>
                  <bond atomRefs2="a19 a44" order="S"/>
               </bondArray>
               <formula concise="C15H26O4"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">244.15809999999988</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/C15H26O4/c1-5-9-11-15(12-10-6-2,13(16)18-7-3)14(17)19-8-4/h5,9H,6-8,10-12H2,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,13,18,19,14,11,15,16,12,7,8,6,9,10,5,3,4,1,2/E:(3,4)(7,8)(13,14)(16,17)(18,19)/CRV:5.3,9.3,13.3,14.3,16.1,17.1/rA:45OOO1O1CCCCC3C3CC3CC3CCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s5;s1s3s5;s2s4s5;s7;s8;s11;s12;s1;s2;s14;s15;s16;s6;s6;s7;s7;s8;s8;s11;s11;s12;s13;s13;s13;s14;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;/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-32389.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=000249296-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">000249296</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="45">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="45">16 16 16 16 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="45">15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="45">0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="45">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000205 0.000064 0.123228 0.025789</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">-2.924921e-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">1563.5794258997</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">242</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">560</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">242</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">74</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">74</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-1.262753"
                                 y3="-1.72411"
                                 z3="-0.330848">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.306036"
                                 y3="2.30406"
                                 z3="-0.319509">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-1.140445"
                                 y3="-0.191157"
                                 z3="1.418613">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="1.727237"
                                 y3="0.704434"
                                 z3="1.314941">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.277011"
                                 y3="0.112459"
                                 z3="-0.609465">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.234445"
                                 y3="-0.903288"
                                 z3="-1.334172">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.037729"
                                 y3="-1.869133"
                                 z3="-0.437185">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.547049"
                                 y3="0.875315"
                                 z3="-1.715748">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.741478"
                                 y3="-0.593305"
                                 z3="0.306297">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.147546"
                                 y3="1.040722"
                                 z3="0.259498">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.919104"
                                 y3="-2.823057"
                                 z3="-1.276579">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.615781"
                                 y3="1.814772"
                                 z3="-1.200272">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.72522"
                                 y3="-3.808661"
                                 z3="-0.403624">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.938115"
                                 y3="1.690516"
                                 z3="-1.485807">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.329237"
                                 y3="-2.46626"
                                 z3="0.411232">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.181783"
                                 y3="3.264218"
                                 z3="0.425346">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-4.024615"
                                 y3="2.621657"
                                 z3="-0.997543">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-1.709119"
                                 y3="-3.471753"
                                 z3="1.385407">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="1.378822"
                                 y3="4.001042"
                                 z3="1.500567">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="1.930536"
                                 y3="-0.310156"
                                 z3="-1.96285">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="0.604231"
                                 y3="-1.49816"
                                 z3="-2.021904">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="2.671196"
                                 y3="-1.306026"
                                 z3="0.272526">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="1.336733"
                                 y3="-2.469086"
                                 z3="0.176367">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-1.009719"
                                 y3="0.105389"
                                 z3="-2.36063">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="0.18655"
                                 y3="1.435715"
                                 z3="-2.32575">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="2.278896"
                                 y3="-3.390898"
                                 z3="-1.982734">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="3.616217"
                                 y3="-2.225478"
                                 z3="-1.900051">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-1.272625"
                                 y3="2.644129"
                                 z3="-0.566275">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="3.051237"
                                 y3="-4.442339"
                                 z3="0.20312">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="4.353817"
                                 y3="-4.477174"
                                 z3="-1.020427">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="4.389772"
                                 y3="-3.26578"
                                 z3="0.294508">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-3.263772"
                                 y3="0.851005"
                                 z3="-2.121685">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-2.961376"
                                 y3="-1.732222"
                                 z3="0.941126">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-2.904279"
                                 y3="-2.96103"
                                 z3="-0.388043">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="3.020845"
                                 y3="2.700051"
                                 z3="0.869145">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="2.548454"
                                 y3="3.942505"
                                 z3="-0.361768">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-3.610318"
                                 y3="3.427367"
                                 z3="-0.36631">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-4.564187"
                                 y3="3.089716"
                                 z3="-1.844274">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-4.780206"
                                 y3="2.074229"
                                 z3="-0.400593">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-1.042318"
                                 y3="-4.175003"
                                 z3="0.856749">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-1.133109"
                                 y3="-2.950174"
                                 z3="2.167849">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-2.508779"
                                 y3="-4.056628"
                                 z3="1.876983">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="0.515783"
                                 y3="4.52838"
                                 z3="1.058251">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="1.013698"
                                 y3="3.29602"
                                 z3="2.265649">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="2.022882"
                                 y3="4.749675"
                                 z3="1.998374">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a23" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a28" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                           <bond atomRefs2="a13 a31" order="S"/>
                           <bond atomRefs2="a13 a30" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a32" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a33" order="S"/>
                           <bond atomRefs2="a15 a34" order="S"/>
                           <bond atomRefs2="a16 a19" order="S"/>
                           <bond atomRefs2="a16 a35" order="S"/>
                           <bond atomRefs2="a16 a36" order="S"/>
                           <bond atomRefs2="a17 a38" order="S"/>
                           <bond atomRefs2="a17 a39" order="S"/>
                           <bond atomRefs2="a17 a37" order="S"/>
                           <bond atomRefs2="a18 a42" order="S"/>
                           <bond atomRefs2="a18 a40" order="S"/>
                           <bond atomRefs2="a18 a41" order="S"/>
                           <bond atomRefs2="a19 a45" order="S"/>
                           <bond atomRefs2="a19 a43" order="S"/>
                           <bond atomRefs2="a19 a44" order="S"/>
                        </bondArray>
                        <formula concise="C15H26O4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">244.15809999999988</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H26O4/c1-5-9-11-15(12-10-6-2,13(16)18-7-3)14(17)19-8-4/h5,9H,6-8,10-12H2,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,13,18,19,14,11,15,16,12,7,8,6,9,10,5,3,4,1,2/E:(3,4)(7,8)(13,14)(16,17)(18,19)/CRV:5.3,9.3,13.3,14.3,16.1,17.1/rA:45OOO1O1CCCCC3C3CC3CC3CCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s5;s1s3s5;s2s4s5;s7;s8;s11;s12;s1;s2;s14;s15;s16;s6;s6;s7;s7;s8;s8;s11;s11;s12;s13;s13;s13;s14;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="1035">0.000000 4.777547 0.000000 2.329274 3.902877 0.000000 4.188853 2.325433 3.006066 0.000000 2.412776 2.438459 2.492883 2.481316 0.000000 2.813611 3.364780 3.704735 3.137740 1.572775 0.000000 3.305378 4.238486 4.044797 3.128833 2.656410 1.543602 0.000000 3.031038 2.724834 3.363584 3.792974 1.576352 2.546124 3.980929 0.000000 1.398714 3.602592 1.248257 2.965812 1.540793 2.586793 3.147141 2.506654 0.000000 3.715151 1.398711 2.845343 1.250236 1.540974 2.515256 3.121706 2.607798 2.498129 0.000000 4.426061 5.459423 5.538131 4.536487 4.005365 2.554781 1.546407 5.087734 4.569152 4.519595 0.000000 3.661176 3.090657 3.332905 4.328385 2.613347 3.940757 5.244196 1.513434 2.972035 3.219636 6.486946 0.000000 5.406526 6.574563 6.331001 5.226225 5.225677 3.938410 2.571093 6.474070 5.549225 5.531785 1.543790 7.796405 0.000000 3.974977 4.444042 3.899739 5.530105 3.687177 4.915391 6.207232 2.536656 3.640424 4.490094 7.397508 1.358505 8.707014 0.000000 1.496281 6.041949 2.757560 5.227329 3.805804 4.264874 4.488515 4.343543 2.457631 4.940644 5.524590 4.629600 6.254797 4.609585 0.000000 6.109016 1.497880 4.895242 2.747815 3.825255 4.621846 5.207303 4.211611 4.841499 2.457862 6.363577 4.377787 7.286632 5.687038 7.293002 0.000000 5.192115 5.382977 4.697677 6.489001 4.995064 6.340053 7.565263 3.957145 4.776502 5.552545 8.828250 2.548459 10.087699 1.511922 5.544894 6.399756 0.000000 2.489785 6.734828 3.329685 5.408701 4.557500 4.760010 4.464202 5.464849 3.222774 5.458080 5.378422 5.885728 5.731159 6.033517 1.531202 7.837993 6.940434 0.000000 6.565772 2.489523 4.891621 3.320162 4.559309 5.666484 6.216751 4.880966 5.199036 3.218266 7.526841 4.587151 8.373947 5.735234 7.534079 1.530933 6.110678 8.086489 0.000000 3.854840 3.150348 4.569396 3.437243 2.178164 1.109768 2.183931 2.757685 3.516939 2.716022 2.786199 4.203952 4.229848 5.285265 5.332046 4.306130 6.707546 5.869720 5.557524 0.000000 2.529101 4.224637 4.072997 4.152962 2.167060 1.106353 2.168841 2.655666 2.837290 3.456285 2.769386 4.071738 4.206877 4.796172 3.932252 5.581930 6.280798 4.566884 6.576398 1.781552 0.000000 4.001851 3.904726 4.133407 2.453495 2.919269 2.192699 1.105468 4.366759 3.486467 2.798018 2.182331 5.503334 2.798451 6.598134 5.135145 4.598914 7.865981 5.011590 5.598507 2.556803 3.094135 0.000000 2.751288 4.798933 3.587276 3.394123 2.899124 2.178053 1.108055 4.279457 2.802570 3.515886 2.177210 5.381813 2.799236 6.191885 3.673487 5.800593 7.485839 3.427001 6.604380 3.096745 2.512300 1.772779 0.000000 2.744286 3.789862 3.793113 4.621645 2.173086 2.665955 4.109175 1.105768 2.769951 3.520470 5.018627 2.153075 6.447426 2.645119 4.004713 5.284463 4.156827 5.226653 5.982481 2.995998 2.300204 4.740753 4.309305 0.000000 4.008068 2.456069 4.292771 4.020338 2.169061 2.748135 4.232678 1.106489 3.450483 2.786223 5.167664 2.158421 6.612128 3.245606 5.389403 3.859133 4.572144 6.438128 4.758478 2.494243 2.978994 4.521244 4.778178 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8.162128 1.795673 0.000000 7.624340 3.444921 5.895302 4.113206 5.599345 6.609348 7.052715 5.950623 6.249180 4.188823 8.299084 5.664350 9.050562 6.790395 8.574945 2.169389 7.076454 9.049610 1.105928 6.426641 7.563772 6.330117 7.476698 7.054571 5.749130 9.065522 8.147956 4.676656 9.421973 9.984045 8.529528 7.753917 8.244731 9.456578 2.544022 2.549121 6.250854 7.804543 7.693833 9.505190 8.323261 9.904628 1.790014 1.789693 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C15H26O4</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="-0.8275"
                                 y3="2.042633"
                                 z3="-0.060372">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.426082"
                                 y3="-2.162571"
                                 z3="-0.310557">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="0.436685"
                                 y3="1.071235"
                                 z3="1.637786">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-0.186341"
                                 y3="-1.854077"
                                 z3="1.336429">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.021463"
                                 y3="-0.176519"
                                 z3="-0.480035">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.327897"
                                 y3="-0.464653"
                                 z3="-1.234906">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.569709"
                                 y3="-0.749912"
                                 z3="-0.363563">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.09796"
                                 y3="0.239881"
                                 z3="-1.553651">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.101462"
                                 y3="0.994196"
                                 z3="0.514128">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.398221"
                                 y3="-1.444906"
                                 z3="0.309805">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.827107"
                                 y3="-0.994585"
                                 z3="-1.229854">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.4368"
                                 y3="0.675906"
                                 z3="-0.998786">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-5.087363"
                                 y3="-1.271059"
                                 z3="-0.382147">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.978148"
                                 y3="1.905542"
                                 z3="-1.199971">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-0.957412"
                                 y3="3.284323"
                                 z3="0.764361">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="1.828971"
                                 y3="-3.442919"
                                 z3="0.354298">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="4.318632"
                                 y3="2.36288"
                                 z3="-0.670961">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-2.144623"
                                 y3="3.172677"
                                 z3="1.724905">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="2.857027"
                                 y3="-3.175781"
                                 z3="1.456793">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-1.147289"
                                 y3="-1.318783"
                                 z3="-1.920053">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-1.532986"
                                 y3="0.419715"
                                 z3="-1.867243">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.394061"
                                 y3="-1.623018"
                                 z3="0.291336">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-2.753754"
                                 y3="0.112817"
                                 z3="0.306968">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="0.657893"
                                 y3="1.061337"
                                 z3="-2.148859">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.231529"
                                 y3="-0.63209"
                                 z3="-2.221591">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-4.003606"
                                 y3="-0.113534"
                                 z3="-1.880671">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.64316"
                                 y3="-1.852122"
                                 z3="-1.909985">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="2.987293"
                                 y3="-0.06996"
                                 z3="-0.408717">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-5.313993"
                                 y3="-0.41488"
                                 z3="0.280827">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-5.973701"
                                 y3="-1.45015"
                                 z3="-1.018402">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-4.944492"
                                 y3="-2.160545"
                                 z3="0.259834">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="2.410245"
                                 y3="2.64128"
                                 z3="-1.792717">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-0.011599"
                                 y3="3.440166"
                                 z3="1.312402">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-1.101466"
                                 y3="4.079087"
                                 z3="0.014755">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="0.923027"
                                 y3="-3.925931"
                                 z3="0.760784">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="2.246283"
                                 y3="-4.041768"
                                 z3="-0.471111">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="4.813686"
                                 y3="1.56689"
                                 z3="-0.087362">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="4.99695"
                                 y3="2.658962"
                                 z3="-1.495212">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="4.207236"
                                 y3="3.248492"
                                 z3="-0.015044">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-3.080581"
                                 y3="2.971548"
                                 z3="1.175183">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-1.977553"
                                 y3="2.365066"
                                 z3="2.456956">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-2.266338"
                                 y3="4.121872"
                                 z3="2.279339">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="3.742597"
                                 y3="-2.653999"
                                 z3="1.054208">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="2.415805"
                                 y3="-2.56375"
                                 z3="2.260823">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="3.190728"
                                 y3="-4.134895"
                                 z3="1.894765">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a23" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a28" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                           <bond atomRefs2="a13 a31" order="S"/>
                           <bond atomRefs2="a13 a30" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a32" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a33" order="S"/>
                           <bond atomRefs2="a15 a34" order="S"/>
                           <bond atomRefs2="a16 a19" order="S"/>
                           <bond atomRefs2="a16 a35" order="S"/>
                           <bond atomRefs2="a16 a36" order="S"/>
                           <bond atomRefs2="a17 a38" order="S"/>
                           <bond atomRefs2="a17 a39" order="S"/>
                           <bond atomRefs2="a17 a37" order="S"/>
                           <bond atomRefs2="a18 a42" order="S"/>
                           <bond atomRefs2="a18 a40" order="S"/>
                           <bond atomRefs2="a18 a41" order="S"/>
                           <bond atomRefs2="a19 a45" order="S"/>
                           <bond atomRefs2="a19 a43" order="S"/>
                           <bond atomRefs2="a19 a44" order="S"/>
                        </bondArray>
                        <formula concise="C15H26O4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">244.15809999999988</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H26O4/c1-5-9-11-15(12-10-6-2,13(16)18-7-3)14(17)19-8-4/h5,9H,6-8,10-12H2,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,13,18,19,14,11,15,16,12,7,8,6,9,10,5,3,4,1,2/E:(3,4)(7,8)(13,14)(16,17)(18,19)/CRV:5.3,9.3,13.3,14.3,16.1,17.1/rA:45OOO1O1CCCCC3C3CC3CC3CCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s5;s1s3s5;s2s4s5;s7;s8;s11;s12;s1;s2;s14;s15;s16;s6;s6;s7;s7;s8;s8;s11;s11;s12;s13;s13;s13;s14;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3610789 0.2745902 0.1928080</array>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 13861 NPrTT= 69112 LenC2= 12432 LenP2D= 38666.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 2 Len= 12</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 242 RedAO= T EigKep= 1.44D-03 NBF= 242</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 238 238 238 238 238 MxSgAt= 45 MxSgA2= 45.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-886.415060065845</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-886.309561081720</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.105498984125</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-886.678859104278</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.369298022558</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-886.603324130266</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.075534974012</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-886.883430076685</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.280105946419</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-886.935200214449</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.051770137764</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-886.935763833031</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000563618582</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-886.936211202215</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000447369184</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-886.936245986815</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000034784599</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-886.936248915005</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002928190</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-886.936262595722</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000013680718</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-886.936262822715</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000226993</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-886.936262844123</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000021407</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-886.936263122404</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000278282</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-886.936263155800</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000033396</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-886.936263157873</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002073</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-886.936263158065</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000192</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-886.936263158073</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000008</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-886.936263158094</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000021</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">-886.936263158</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">19</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.824771322927e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.196919670014e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.863926848664e+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=439654882.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      197644 IEndB=      197644 NGot=   939524096 MDV=   507043547</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   507043547 LenY=   506984542</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  29403 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    45.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     46 centers per pass.</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1002.minotr">
                  <list cmlx:templateRef="l1002">
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="4">Minotr: Closed shell wavefunction.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=111111111111111111111111111111111111111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="3">Direct CPHF calculation.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to electric field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">with respect to dipole field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to nuclear coordinates.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">MDV= 939523400 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=439470308.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 1 NMatS0= 29403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Symmetry not used in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">135 vectors produced by pass 0 Test12= 1.24D-14 1.00D-09 XBig12= 1.97D+02 6.82D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 135 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">135 vectors produced by pass 1 Test12= 1.24D-14 1.00D-09 XBig12= 1.27D+02 3.27D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">135 vectors produced by pass 2 Test12= 1.24D-14 1.00D-09 XBig12= 2.23D-01 4.16D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">135 vectors produced by pass 3 Test12= 1.24D-14 1.00D-09 XBig12= 5.13D-05 4.35D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">60 vectors produced by pass 4 Test12= 1.24D-14 1.00D-09 XBig12= 3.98D-09 5.54D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 5 Test12= 1.24D-14 1.00D-09 XBig12= 3.45D-13 5.04D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 2.13D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 603 with 138 vectors.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">FullF1: Do perturbations 1 to 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Isotropic polarizability for W= 0.000000 176.48 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">196.840 1.973 186.620 0.444 -2.195 145.971</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">278.288 1.579 298.011 0.981 -13.508 274.707</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">PT4140S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Sat Feb  3 19:36:06 2018</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="74">-18.80338 -18.80095 -18.75616 -18.75521 -10.02526 -10.02393 -9.95534 -9.95439 -9.94306 -9.90310 -9.90121 -9.89597 -9.89187 -9.89158 -9.89045 -9.88628 -9.88525 -9.88068 -9.87606 -1.00652 -1.00043 -0.92832 -0.92388 -0.76291 -0.71491 -0.70345 -0.69966 -0.68645 -0.65005 -0.62442 -0.60008 -0.58395 -0.56367 -0.55414 -0.51516 -0.51255 -0.48673 -0.48354 -0.46021 -0.42164 -0.42090 -0.41645 -0.41459 -0.40726 -0.40041 -0.39364 -0.39132 -0.37712 -0.37424 -0.36892 -0.36257 -0.35685 -0.35362 -0.34875 -0.34407 -0.33617 -0.33023 -0.32576 -0.32448 -0.31796 -0.31693 -0.31070 -0.30311 -0.29662 -0.29184 -0.28723 -0.28182 -0.27367 -0.27188 -0.25478 -0.24959 -0.22472 -0.21940 -0.20573</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="168">-0.04641 -0.04217 -0.01043 0.04224 0.06425 0.08561 0.08730 0.09079 0.09573 0.10089 0.10586 0.10738 0.12115 0.12339 0.12903 0.13092 0.13622 0.14044 0.14600 0.14926 0.15483 0.16202 0.16321 0.16822 0.16985 0.17328 0.17524 0.18147 0.18296 0.18582 0.18822 0.19016 0.19577 0.19793 0.19843 0.20246 0.20731 0.21398 0.22085 0.22473 0.23152 0.24035 0.24272 0.24387 0.25594 0.26074 0.26569 0.26956 0.27345 0.27779 0.28244 0.28527 0.29107 0.29818 0.30065 0.30476 0.31753 0.32423 0.32836 0.33690 0.34160 0.34816 0.35536 0.35934 0.36663 0.37012 0.38031 0.39029 0.40357 0.40710 0.41617 0.42014 0.42542 0.44762 0.45090 0.46152 0.47354 0.47772 0.49067 0.49553 0.50299 0.52140 0.53739 0.55179 0.56713 0.57540 0.58713 0.60350 0.60971 0.62398 0.65417 0.67487 0.70725 0.74488 0.75507 0.79136 0.80056 0.80316 0.82582 0.83763 0.85810 0.86490 0.86758 0.87596 0.88342 0.89224 0.90061 0.92512 0.93836 0.94959 0.96218 0.96638 0.98369 0.99830 1.01639 1.03014 1.04825 1.05875 1.06547 1.06844 1.07608 1.08388 1.08703 1.09063 1.09304 1.09851 1.10921 1.12321 1.13452 1.14766 1.15183 1.15402 1.19597 1.20172 1.22023 1.23621 1.25015 1.27703 1.29096 1.32856 1.34594 1.37311 1.38412 1.49834 1.53399 1.72259 1.72421 1.78845 1.82302 22.38450 22.45732 22.49016 22.49528 22.51439 22.54813 22.61212 22.61519 22.61692 22.62763 22.65663 22.67764 22.69905 22.71505 22.74550 41.51710 41.52744 41.58107 41.59657</array>
                     <module cmlx:templateRef="l601.state">
                        <scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
                     </module>
                     <module cmlx:templateRef="mulliken">
                        <module cmlx:templateRef="l601.mullik">
                           <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                           <list cmlx:templateRef="row">
                              <array dataType="xsd:integer" dictRef="cc:serial" size="45">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="45">O O O O 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="45">-0.279377 -0.275304 -0.215976 -0.227247 0.103094 -0.414751 -0.376460 -0.482625 0.207221 0.199030 -0.350888 -0.162664 -0.702365 -0.182001 -0.262227 -0.260727 -0.737449 -0.666963 -0.664673 0.201274 0.218864 0.233811 0.202588 0.211972 0.227497 0.194211 0.191698 0.245892 0.210474 0.213992 0.215552 0.210987 0.236245 0.219409 0.233884 0.221301 0.225598 0.219211 0.222583 0.222529 0.257041 0.216180 0.222077 0.261603 0.215879</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="19">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="19">O O O O C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="19">-0.279377 -0.275304 -0.215976 -0.227247 0.103094 0.005387 0.059938 -0.043156 0.207221 0.199030 0.035021 0.083228 -0.062347 0.028986 0.193427 0.194459 -0.070057 0.028787 0.034886</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">1.14532112e-01 2.31275892e-01 -8.09180424e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.96840105e+02 1.97260604e+00 1.86620095e+02 4.43637848e-01 -2.19494072e+00 1.45970844e+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">-8.0446 -0.0006 -0.0002 0.0005 2.6152 8.5935 25.0787 29.3546 34.6583</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="129">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="129">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="129">24.7394 29.0133 34.4870 40.9278 46.0276 47.6577 56.7835 77.3555 88.1231 97.7610 104.9358 127.8496 133.8087 158.7963 181.1070 186.9363 197.6274 208.5259 220.8687 226.4085 244.7281 248.7897 269.9860 276.9989 301.0640 318.2459 330.5962 357.1241 415.1620 422.9594 444.5404 498.3968 532.1151 577.9582 647.1145 703.6276 724.8335 727.9854 745.8606 758.8847 783.1344 795.4971 816.1046 820.2482 838.9021 868.5512 895.1765 903.0530 928.2931 974.7044 983.7026 991.3211 1010.9579 1018.9688 1041.0225 1045.6856 1064.3142 1078.7510 1085.3815 1096.1533 1098.1011 1099.3106 1111.7411 1122.1181 1143.0266 1156.1195 1156.8262 1179.5296 1209.9007 1254.1986 1261.6984 1277.0712 1278.5803 1279.2022 1290.5641 1294.5993 1313.0809 1325.9259 1340.2532 1354.1846 1355.7198 1363.1621 1388.8273 1389.7521 1392.9366 1393.3696 1444.3956 1455.7999 1456.1349 1460.6554 1461.0296 1462.0332 1463.4625 1467.1427 1470.5401 1476.8215 1477.0416 1484.2330 1484.7781 1487.4048 1617.5782 1648.7830 1689.7386 2959.0952 2964.5279 2971.7805 2972.9186 2990.3755 2991.7231 2992.5878 2993.8358 3004.6740 3028.0964 3028.3774 3034.0178 3038.2990 3055.9431 3060.9969 3064.3658 3070.7160 3071.9343 3085.7748 3086.1220 3086.5540 3092.3484 3093.7631 3110.4426 3117.7472 3118.5408</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="129">4.6957 2.8852 2.0409 2.7507 2.9646 3.2514 3.0194 3.0804 2.6814 2.6034 4.9907 2.2795 2.6179 3.1115 1.8060 2.5290 1.4586 1.6439 1.5919 1.2199 3.0043 1.8878 5.7912 3.2466 2.6290 2.5958 2.9271 6.2366 2.9083 3.0315 3.3756 3.3693 5.1460 3.4721 2.8344 4.6012 4.0195 1.1898 2.9456 2.1723 1.5390 1.4530 1.4736 1.4906 3.3660 2.2968 1.8224 1.7100 1.3816 1.6779 1.1758 4.2079 2.8088 3.0062 3.2108 1.5431 3.9046 2.3855 2.8583 2.1639 2.7096 2.5323 1.6751 2.9662 5.3585 1.6666 1.6772 1.9871 1.3849 1.2762 1.4474 1.2692 1.1156 1.1321 1.1916 1.1887 1.3480 1.3896 1.3873 1.3024 1.2934 1.4410 1.2327 1.2152 1.2298 1.2401 1.0898 1.0930 1.0903 1.0798 1.0512 1.0494 1.0450 1.0666 1.0573 1.0618 1.0514 1.0517 1.0516 1.0799 10.1913 10.5951 6.1364 1.0588 1.0366 1.0544 1.0438 1.0624 1.0361 1.0362 1.0589 1.0974 1.0593 1.0591 1.0979 1.0971 1.1019 1.1016 1.0917 1.0997 1.1009 1.0980 1.0982 1.0981 1.1029 1.1030 1.0898 1.1059 1.1056</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="129">0.0017 0.0014 0.0014 0.0027 0.0037 0.0044 0.0057 0.0109 0.0123 0.0147 0.0324 0.0220 0.0276 0.0462 0.0349 0.0521 0.0336 0.0421 0.0458 0.0368 0.1060 0.0688 0.2487 0.1468 0.1404 0.1549 0.1885 0.4686 0.2953 0.3195 0.3930 0.4931 0.8585 0.6833 0.6993 1.3422 1.2442 0.3715 0.9655 0.7371 0.5561 0.5418 0.5783 0.5909 1.3957 1.0208 0.8604 0.8216 0.7014 0.9392 0.6704 2.4364 1.6914 1.8390 2.0502 0.9941 2.6060 1.6356 1.9839 1.5319 1.9250 1.8030 1.2198 2.2006 4.1248 1.3125 1.3224 1.6289 1.1944 1.1827 1.3575 1.2196 1.0745 1.0914 1.1694 1.1738 1.3694 1.4394 1.4682 1.4071 1.4007 1.5776 1.4008 1.3828 1.4058 1.4185 1.3396 1.3648 1.3621 1.3573 1.3221 1.3216 1.3187 1.3527 1.3471 1.3645 1.3515 1.3651 1.3659 1.4077 15.7113 16.9700 10.3229 5.4625 5.3676 5.4862 5.4353 5.5974 5.4638 5.4673 5.5917 5.8373 5.7227 5.7229 5.9546 5.9669 6.0629 6.0813 6.0399 6.1096 6.1208 6.1602 6.1625 6.1634 6.2138 6.2204 6.2122 6.3335 6.3352</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="129">1.3698 0.3321 0.1747 0.0213 0.1985 1.1100 1.0194 1.2214 0.6779 0.3751 0.1923 1.3542 1.7137 0.1580 1.1367 2.0837 1.2858 1.1936 0.9722 0.1245 0.2954 0.2371 2.4902 1.5699 7.8265 4.9213 2.4788 15.1715 0.8769 1.6865 1.2771 5.1518 13.2703 10.2050 0.4384 3.2196 0.9674 10.4949 5.9349 5.7913 1.7673 1.0118 3.6161 2.2417 3.5642 1.5520 6.1004 3.9574 5.3555 85.9883 46.4926 21.9942 16.0614 249.4748 20.8784 0.6920 23.4019 339.5257 51.9751 11.8951 4.2974 13.8586 7.9161 4.9081 12.6465 21.2617 6.9388 50.2005 3.9622 4.1492 35.0798 2.8594 3.5152 0.8504 3.5562 2.8318 11.6602 15.8919 7.5935 1.0518 0.8898 0.5799 24.2879 11.8318 13.0577 23.4415 5.8685 8.3431 11.7555 25.2328 7.8726 8.2509 13.8911 1.3550 17.2905 7.5501 7.6132 16.9071 16.5739 13.3522 100.8670 170.1117 1.6868 29.0507 43.4667 28.7185 22.3322 22.6916 22.0366 18.2663 37.9178 15.1665 43.2929 19.8394 0.6533 27.3779 5.4134 9.8865 4.7757 67.0381 97.4198 26.1256 72.9824 9.3809 3.5426 4.2267 29.4267 30.0677 29.1474</array>
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            </propertyList>
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               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
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               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C15H26O4/c1-5-9-11-15(12-10-6-2,13(16)18-7-3)14(17)19-8-4/h5,9H,6-8,10-12H2,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,13,18,19,14,11,15,16,12,7,8,6,9,10,5,3,4,1,2/E:(3,4)(7,8)(13,14)(16,17)(18,19)/CRV:5.3,9.3,13.3,14.3,16.1,17.1/rA:45OOO1O1CCCCC3C3CC3CC3CCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s5;s1s3s5;s2s4s5;s7;s8;s11;s12;s1;s2;s14;s15;s16;s6;s6;s7;s7;s8;s8;s11;s11;s12;s13;s13;s13;s14;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
