<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:g="http://www.iochem-bd.org/dictionary/gaussian/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:compchem="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        convention="convention:compchem"
        id="gaussian.log">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2029</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000257281</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">16-Feb-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#popt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInputnosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-2.39041"
                        y3="-1.52581"
                        z3="0.13411"/>
                  <atom elementType="O"
                        id="a2"
                        x3="2.15446"
                        y3="2.52465"
                        z3="-0.73524"/>
                  <atom elementType="O"
                        id="a3"
                        x3="2.49057"
                        y3="-1.83586"
                        z3="-1.3380"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-4.10569"
                        y3="-0.64018"
                        z3="1.2657"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.85809"
                        y3="-0.96454"
                        z3="0.17733"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.92366"
                        y3="0.45975"
                        z3="-0.43618"/>
                  <atom elementType="C"
                        id="a7"
                        x3="2.07428"
                        y3="1.34923"
                        z3="0.11528"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.1324"
                        y3="-1.80079"
                        z3="-0.66984"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.4312"
                        y3="1.16376"
                        z3="-0.31469"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.26703"
                        y3="-1.63163"
                        z3="0.07761"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.55035"
                        y3="0.40888"
                        z3="-1.04999"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.46854"
                        y3="-1.14105"
                        z3="-0.95951"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.42837"
                        y3="0.61208"
                        z3="0.01004"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.38022"
                        y3="-0.76181"
                        z3="0.67588"/>
                  <atom elementType="C"
                        id="a15"
                        x3="0.41355"
                        y3="-0.99453"
                        z3="1.64466"/>
                  <atom elementType="C"
                        id="a16"
                        x3="1.84559"
                        y3="1.96703"
                        z3="1.49037"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-2.87831"
                        y3="0.7138"
                        z3="-0.39365"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-3.25109"
                        y3="-0.47791"
                        z3="0.4370"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-3.61282"
                        y3="1.81551"
                        z3="-0.49452"/>
                  <atom elementType="H"
                        id="a20"
                        x3="1.14883"
                        y3="0.31104"
                        z3="-1.52808"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-0.32589"
                        y3="-2.77185"
                        z3="-0.16364"/>
                  <atom elementType="H"
                        id="a22"
                        x3="0.35449"
                        y3="-2.06578"
                        z3="-1.63718"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-0.35006"
                        y3="2.19467"
                        z3="-0.71803"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-0.69618"
                        y3="1.28658"
                        z3="0.75533"/>
                  <atom elementType="H"
                        id="a25"
                        x3="2.25879"
                        y3="-2.64202"
                        z3="0.5443"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-1.54907"
                        y3="0.7076"
                        z3="-2.12362"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-1.93451"
                        y3="-1.6022"
                        z3="-1.86167"/>
                  <atom elementType="H"
                        id="a28"
                        x3="4.22727"
                        y3="1.23419"
                        z3="0.45562"/>
                  <atom elementType="H"
                        id="a29"
                        x3="3.70061"
                        y3="0.49893"
                        z3="-1.05825"/>
                  <atom elementType="H"
                        id="a30"
                        x3="4.35935"
                        y3="-1.26638"
                        z3="0.57006"/>
                  <atom elementType="H"
                        id="a31"
                        x3="3.2205"
                        y3="-0.65381"
                        z3="1.76755"/>
                  <atom elementType="H"
                        id="a32"
                        x3="0.93657"
                        y3="-0.24562"
                        z3="2.25593"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-0.66564"
                        y3="-0.79304"
                        z3="1.72782"/>
                  <atom elementType="H"
                        id="a34"
                        x3="0.57182"
                        y3="-1.97566"
                        z3="2.1042"/>
                  <atom elementType="H"
                        id="a35"
                        x3="2.74762"
                        y3="2.47237"
                        z3="1.8554"/>
                  <atom elementType="H"
                        id="a36"
                        x3="1.06237"
                        y3="2.73632"
                        z3="1.44574"/>
                  <atom elementType="H"
                        id="a37"
                        x3="1.54631"
                        y3="1.20999"
                        z3="2.22982"/>
                  <atom elementType="H"
                        id="a38"
                        x3="2.31424"
                        y3="2.28844"
                        z3="-1.66478"/>
                  <atom elementType="H"
                        id="a39"
                        x3="3.42417"
                        y3="-2.0512"
                        z3="-1.51112"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-3.32916"
                        y3="2.66812"
                        z3="-1.09864"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-4.55635"
                        y3="1.94192"
                        z3="0.02889"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a1 a18" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a2 a38" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a3 a39" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a25" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a17" order="S"/>
                  <bond atomRefs2="a11 a26" order="S"/>
                  <bond atomRefs2="a12 a27" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a29" order="S"/>
                  <bond atomRefs2="a13 a28" order="S"/>
                  <bond atomRefs2="a14 a31" order="S"/>
                  <bond atomRefs2="a14 a30" order="S"/>
                  <bond atomRefs2="a15 a33" order="S"/>
                  <bond atomRefs2="a15 a32" order="S"/>
                  <bond atomRefs2="a15 a34" order="S"/>
                  <bond atomRefs2="a16 a37" order="S"/>
                  <bond atomRefs2="a16 a36" order="S"/>
                  <bond atomRefs2="a16 a35" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a19 a41" order="S"/>
                  <bond atomRefs2="a19 a40" order="S"/>
               </bondArray>
               <formula concise="C15H22O4"/>
               <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/C15H22O4/c1-8-9-6-11-14(2,7-10(9)19-13(8)17)12(16)4-5-15(11,3)18/h9-12,16,18H,1,4-7H2,2-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,15,16,14,13,9,8,17,11,12,6,10,18,5,7,3,4,2,1/CRV:1.3,8.3,13.3,17.1/rA:41OOOO1CCCCCCCCCCCCC3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s2s6;s5;s6;s3s5;s9;s1s8s11;s7;s10s13;s5;s7;s11;s1s4s17;s17;s6;s8;s8;s9;s9;s10;s11;s12;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;s2;s3;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-16014.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=000257281.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">000257281</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="41">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="41">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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="41">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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="41">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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="41">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="43">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="43">1 1 2 2 3 3 4 5 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 11 11 11 12 13 13 13 14 14 15 15 15 16 16 16 17 17 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="43">12 18 7 38 10 39 18 6 8 10 15 7 9 20 13 16 12 21 22 11 23 24 14 25 12 17 26 27 14 28 29 30 31 32 33 34 35 36 37 18 19 40 41</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="43">1.4812 1.3895 1.4531 0.9723 1.4476 0.9736 1.2014 1.5522 1.5486 1.5621 1.5335 1.5554 1.5317 1.1248 1.5453 1.5247 1.518 1.112 1.1149 1.5372 1.11 1.1092 1.5342 1.113 1.5547 1.5124 1.1144 1.1152 1.5275 1.1063 1.1082 1.1066 1.1086 1.0991 1.101 1.0949 1.0965 1.0987 1.0998 1.4997 1.3279 1.0828 1.0864</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="43">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="84">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="84">12 7 10 6 6 6 8 8 10 5 5 5 7 7 9 2 2 2 6 6 13 5 5 5 12 12 21 6 6 6 11 11 23 3 3 3 5 5 14 9 9 9 12 12 17 1 1 1 8 8 11 7 7 7 14 14 28 10 10 10 13 13 30 5 5 5 32 32 33 7 7 7 35 35 36 11 11 18 1 1 4 17 17 40</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="84">1 2 3 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="84">18 38 39 8 10 15 10 15 15 7 9 20 9 20 20 6 13 16 13 16 16 12 21 22 21 22 22 11 23 24 23 24 24 5 14 25 14 25 25 12 17 26 17 26 26 8 11 27 11 27 27 14 28 29 28 29 29 13 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 18 19 19 4 17 17 40 41 41</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="84">110.5224 111.8472 110.6802 107.8367 109.1796 114.1039 108.1419 109.1163 108.3131 114.5734 110.6735 105.7143 111.3089 105.7661 108.3524 107.2107 107.3172 102.0279 110.5659 116.1363 112.7136 115.6373 109.5008 108.8853 108.2535 108.7907 105.2712 112.3545 109.4759 109.8003 109.6026 109.9928 105.3774 105.1865 110.4429 106.4461 112.7954 110.7465 110.8885 115.0501 109.4308 109.1695 102.8234 108.8589 111.4113 107.0991 105.6158 103.2863 119.3857 110.0245 110.0702 111.8235 109.7007 109.2448 110.6713 109.6398 105.5616 111.2746 110.2563 109.5552 109.9105 110.2531 105.431 112.3884 110.6614 112.1609 107.4417 107.9607 105.9013 111.3209 110.7305 111.6094 106.0967 108.4986 108.3784 107.3624 128.3148 124.3218 119.283 108.9401 131.7727 123.4197 122.7061 113.8738</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="84">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="142">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="142">18 18 18 12 12 38 38 38 39 39 39 8 8 8 10 10 10 15 15 15 6 6 6 10 10 10 15 15 15 6 6 6 8 8 8 15 15 15 6 6 6 8 8 8 10 10 10 5 5 5 9 9 9 20 20 20 5 5 5 7 7 7 20 20 20 2 2 2 6 6 6 16 16 16 2 2 2 6 6 6 13 13 13 5 5 5 21 21 21 22 22 22 6 6 6 23 23 23 24 24 24 3 3 3 5 5 5 25 25 25 9 9 9 17 17 17 26 26 26 9 9 12 12 26 26 7 7 7 28 28 28 29 29 29 11 11 19 19 11 11 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="142">1 1 1 1 1 2 2 2 3 3 3 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 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="142">12 12 12 18 18 7 7 7 10 10 10 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 15 15 15 15 15 15 15 15 15 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 17 17 17 17 17 17 14 14 14 14 14 14 14 14 14 18 18 18 18 19 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="142">8 11 27 4 17 6 13 16 5 14 25 7 9 20 7 9 20 7 9 20 12 21 22 12 21 22 12 21 22 3 14 25 3 14 25 3 14 25 32 33 34 32 33 34 32 33 34 2 13 16 2 13 16 2 13 16 11 23 24 11 23 24 11 23 24 14 28 29 14 28 29 14 28 29 35 36 37 35 36 37 35 36 37 1 11 27 1 11 27 1 11 27 12 17 26 12 17 26 12 17 26 13 30 31 13 30 31 13 30 31 1 8 27 1 8 27 1 8 27 18 19 18 19 18 19 10 30 31 10 30 31 10 30 31 1 4 1 4 40 41 40 41</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="142">144.4513 16.2055 -99.3969 176.8373 -3.8186 -58.2593 60.5432 179.2266 166.5632 44.5832 -75.8664 -168.5767 64.5794 -52.5347 -51.303 -178.1469 64.7389 70.0343 -56.8095 -173.9237 -48.4205 -171.0036 74.3851 -166.3642 71.0526 -43.5586 76.0219 -46.5612 -161.1725 -67.4439 52.9972 177.941 49.6367 170.0778 -64.9784 167.7651 -71.7938 53.15 -46.4919 73.6268 -168.3544 -167.1702 -47.0515 70.9673 75.324 -164.5573 -46.5386 169.053 52.3705 -77.6813 -64.4305 178.8871 48.8352 53.0409 -63.6415 166.3066 -60.4633 177.5174 62.2866 170.9071 48.8878 -66.3431 55.0151 -67.0042 177.765 -170.3849 66.4341 -48.8321 -53.7685 -176.9495 67.7843 78.0752 -45.1057 -160.3719 -70.8353 46.9367 167.7689 172.9631 -69.265 51.5672 43.9436 161.7156 -77.4522 -90.4806 29.2852 157.9252 32.7615 152.5273 -78.8327 146.6638 -93.5704 35.0695 37.8947 153.0238 -84.804 159.842 -85.0289 37.1433 -84.7466 30.3825 152.5547 60.4248 -61.8001 -177.3987 -56.9564 -179.1813 65.2201 178.1772 55.9523 -59.6463 97.4768 -23.0389 -151.6579 -21.4039 -141.9195 89.4614 -139.6583 99.8261 -28.793 -103.2941 76.3482 19.4416 -160.9161 135.8865 -44.4711 56.8005 179.2252 -64.9712 179.4299 -58.1454 57.6583 -64.5243 57.9004 173.704 -10.5746 168.6583 169.7652 -11.0019 0.3806 -179.3985 179.9673 0.1882</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="142">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">246</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">246</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">41</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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= 12561 NPrTT= 63300 LenC2= 11699 LenP2D= 38647.</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= 234 RedAO= T EigKep= 1.06D-03 NBF= 234</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234</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 14 out of a maximum of 246</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="117">0.00041 0.00189 0.00381 0.00489 0.00531 0.00588 0.00620 0.00904 0.00990 0.01014 0.01448 0.01728 0.01860 0.02515 0.02912 0.03010 0.03046 0.03687 0.03738 0.03895 0.03999 0.04160 0.04396 0.04617 0.04647 0.04729 0.04824 0.04869 0.05076 0.05212 0.05327 0.05401 0.05559 0.05599 0.05647 0.05770 0.05841 0.05990 0.06271 0.06455 0.06695 0.06985 0.07447 0.07995 0.08141 0.08175 0.08322 0.08496 0.08706 0.08997 0.09726 0.10054 0.11511 0.12449 0.13071 0.14295 0.14597 0.15373 0.15832 0.15994 0.16001 0.16005 0.16043 0.16098 0.16200 0.16350 0.16405 0.16797 0.18152 0.18547 0.20387 0.21927 0.23318 0.24731 0.25305 0.25617 0.26144 0.26788 0.26971 0.28346 0.28509 0.28780 0.28983 0.29238 0.29671 0.29999 0.30198 0.30999 0.31067 0.31674 0.32051 0.32137 0.32250 0.32292 0.32423 0.32627 0.32771 0.32904 0.32946 0.33020 0.33027 0.33727 0.33819 0.33963 0.34031 0.34150 0.34373 0.34922 0.35328 0.35833 0.37788 0.38531 0.44965 0.52185 0.52801 0.59763 0.96306</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-2.97479655D-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">0.00086784 0.00000128 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000127 0.00000012 0.00000012</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="269">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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142</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">0.000025 0.000006 0.006925 0.000868</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">-1.782715e-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="43">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="43">1 1 2 2 3 3 4 5 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 11 11 11 12 13 13 13 14 14 15 15 15 16 16 16 17 17 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="43">12 18 7 38 10 39 18 6 8 10 15 7 9 20 13 16 12 21 22 11 23 24 14 25 12 17 26 27 14 28 29 30 31 32 33 34 35 36 37 18 19 40 41</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="43">1.5179 1.4186 1.4963 0.9929 1.4851 0.9897 1.2448 1.5732 1.5606 1.5592 1.5545 1.5679 1.5426 1.1153 1.5513 1.5391 1.5298 1.1077 1.1057 1.5561 1.1055 1.1059 1.5449 1.1123 1.5569 1.5193 1.1049 1.1077 1.5452 1.1058 1.1093 1.1091 1.1062 1.1014 1.1009 1.1065 1.1037 1.1022 1.1018 1.506 1.3548 1.0956 1.0961</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="43">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="84">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="84">12 7 10 6 6 6 8 8 10 5 5 5 7 7 9 2 2 2 6 6 13 5 5 5 12 12 21 6 6 6 11 11 23 3 3 3 5 5 14 9 9 9 12 12 17 1 1 1 8 8 11 7 7 7 14 14 28 10 10 10 13 13 30 5 5 5 32 32 33 7 7 7 35 35 36 11 11 18 1 1 4 17 17 40</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="84">1 2 3 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="84">18 38 39 8 10 15 10 15 15 7 9 20 9 20 20 6 13 16 13 16 16 12 21 22 21 22 22 11 23 24 23 24 24 5 14 25 14 25 25 12 17 26 17 26 26 8 11 27 11 27 27 14 28 29 28 29 29 13 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 18 19 19 4 17 17 40 41 41</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="84">108.5315 107.843 108.6106 107.2018 108.9507 114.8586 108.7757 108.815 108.1074 116.3955 111.1129 104.1425 112.823 104.0519 107.2455 107.4824 108.3333 102.2727 109.6393 116.5829 111.918 116.2966 110.0376 107.9339 108.2182 107.2766 106.6354 111.6443 109.5392 110.6118 108.8833 109.388 106.632 107.5209 109.5601 108.9004 112.3334 108.5687 109.8737 112.3039 110.7427 109.4098 101.5628 110.0783 112.5966 111.1426 103.9436 104.7151 117.5192 109.0625 109.6452 113.042 109.1417 108.2195 110.7935 108.0897 107.3597 111.185 109.368 109.6221 109.7329 110.7604 106.0343 113.26 111.5174 109.5516 108.1439 107.7095 106.3589 108.2761 111.456 112.3211 107.7334 108.3423 108.5642 107.5606 130.0094 122.4106 122.3173 108.1228 129.5516 122.1024 119.9939 117.9036</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="84">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="141">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="141">18 18 18 12 12 38 38 38 39 39 39 8 8 8 10 10 10 15 15 15 6 6 6 10 10 10 15 15 15 6 6 6 8 8 8 15 15 15 6 6 6 8 8 8 10 10 10 5 5 5 9 9 9 20 20 20 5 5 5 7 7 7 20 20 20 2 2 2 6 6 6 16 16 16 2 2 2 6 6 6 13 13 13 5 5 5 21 21 21 22 22 22 6 6 6 23 23 23 24 24 24 3 3 3 5 5 5 25 25 25 9 9 9 17 17 17 26 26 26 9 9 12 12 26 26 7 7 7 28 28 28 29 29 29 11 11 19 19 11 11 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="141">1 1 1 1 1 2 2 2 3 3 3 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 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="141">12 12 12 18 18 7 7 7 10 10 10 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 15 15 15 15 15 15 15 15 15 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 17 17 17 17 17 17 14 14 14 14 14 14 14 14 14 18 18 18 18 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="141">8 11 27 4 17 6 13 16 5 14 25 7 9 20 7 9 20 7 9 20 12 21 22 12 21 22 12 21 22 3 14 25 3 14 25 3 14 25 32 33 34 32 33 34 32 33 34 2 13 16 2 13 16 2 13 16 11 23 24 11 23 24 11 23 24 14 28 29 14 28 29 14 28 29 35 36 37 35 36 37 35 36 37 1 11 27 1 11 27 1 11 27 12 17 26 12 17 26 12 17 26 13 30 31 13 30 31 13 30 31 1 8 27 1 8 27 1 8 27 18 19 18 19 18 19 10 30 31 10 30 31 10 30 31 1 4 1 4 40 41 40</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="141">154.0974 26.7642 -88.2824 170.6699 -10.2854 -60.923 57.4743 175.8024 -177.762 59.8903 -60.3068 -168.0728 60.9447 -54.2076 -50.5214 178.4962 63.3439 70.8947 -60.0877 -175.24 -48.9124 -172.3769 71.626 -166.5782 69.9573 -46.0398 75.865 -47.5995 -163.5966 -67.2665 53.3472 175.0627 49.2841 169.8979 -68.3866 167.2894 -72.0969 49.6186 -58.4846 63.7791 -178.7503 -178.6298 -56.3661 61.1044 63.3901 -174.3462 -56.8756 167.0896 49.5382 -78.9061 -62.7335 179.7152 51.2709 53.1729 -64.3784 167.1773 -62.7267 176.5897 59.3341 164.4664 43.7828 -73.4728 50.4837 -70.1999 172.5445 -168.352 67.869 -48.6664 -51.3338 -175.1128 68.3518 79.6418 -44.1371 -160.6726 -49.8044 68.5194 -169.398 -166.7172 -48.3934 73.6892 65.9497 -175.7265 -53.6439 -80.715 38.8096 164.3381 43.6874 163.212 -71.2595 158.3955 -82.0799 43.4486 47.9355 160.7049 -74.6095 169.0014 -78.2293 46.4564 -74.8268 37.9425 162.6282 61.3561 -59.9809 -175.84 -58.074 -179.4111 64.7299 -179.0424 59.6205 -56.2385 86.7759 -36.4819 -161.7222 -31.5619 -154.8197 79.94 -151.0578 85.6844 -39.5559 -93.184 85.2142 26.2694 -155.3325 143.9604 -37.6415 57.0395 178.1629 -65.1066 179.9055 -58.9711 57.7594 -62.7206 58.4028 175.1332 -10.8429 168.11 170.6104 -10.4367 1.6585 -178.2247 179.8494</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="141">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-2.390405"
                                 y3="-1.525807"
                                 z3="0.134111">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="2.154461"
                                 y3="2.524648"
                                 z3="-0.735244">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.490574"
                                 y3="-1.835862"
                                 z3="-1.338003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-4.105692"
                                 y3="-0.640175"
                                 z3="1.265699">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.85809"
                                 y3="-0.964541"
                                 z3="0.177332">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.92366"
                                 y3="0.459754"
                                 z3="-0.436181">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.074284"
                                 y3="1.349227"
                                 z3="0.11528">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.132403"
                                 y3="-1.800791"
                                 z3="-0.669838">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.431195"
                                 y3="1.163764"
                                 z3="-0.314687">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.267029"
                                 y3="-1.631633"
                                 z3="0.077606">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.550347"
                                 y3="0.408877"
                                 z3="-1.049994">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.468536"
                                 y3="-1.141048"
                                 z3="-0.959509">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.428367"
                                 y3="0.612076"
                                 z3="0.010043">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.380218"
                                 y3="-0.761812"
                                 z3="0.675875">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="0.413548"
                                 y3="-0.994527"
                                 z3="1.644662">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="1.845593"
                                 y3="1.967033"
                                 z3="1.490369">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-2.878313"
                                 y3="0.713803"
                                 z3="-0.393653">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.251086"
                                 y3="-0.477909"
                                 z3="0.437002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-3.612816"
                                 y3="1.815509"
                                 z3="-0.494522">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="1.148828"
                                 y3="0.311038"
                                 z3="-1.528081">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-0.325893"
                                 y3="-2.771851"
                                 z3="-0.16364">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="0.354492"
                                 y3="-2.06578"
                                 z3="-1.637183">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-0.350058"
                                 y3="2.194671"
                                 z3="-0.71803">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-0.696176"
                                 y3="1.286583"
                                 z3="0.755325">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="2.258785"
                                 y3="-2.642019"
                                 z3="0.544303">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-1.549071"
                                 y3="0.707599"
                                 z3="-2.123619">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-1.934511"
                                 y3="-1.602201"
                                 z3="-1.861666">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.227266"
                                 y3="1.234194"
                                 z3="0.455618">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="3.70061"
                                 y3="0.49893"
                                 z3="-1.058247">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="4.359348"
                                 y3="-1.266381"
                                 z3="0.570058">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="3.2205"
                                 y3="-0.653807"
                                 z3="1.767554">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="0.936569"
                                 y3="-0.245616"
                                 z3="2.255932">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-0.665635"
                                 y3="-0.793044"
                                 z3="1.727817">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="0.571824"
                                 y3="-1.975662"
                                 z3="2.104197">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="2.747616"
                                 y3="2.472368"
                                 z3="1.855404">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="1.062374"
                                 y3="2.736323"
                                 z3="1.445735">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="1.546306"
                                 y3="1.209989"
                                 z3="2.229821">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="2.31424"
                                 y3="2.288439"
                                 z3="-1.664777">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="3.424168"
                                 y3="-2.0512"
                                 z3="-1.511121">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-3.329156"
                                 y3="2.668123"
                                 z3="-1.098639">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-4.556354"
                                 y3="1.941917"
                                 z3="0.028891">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a38" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a39" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                           <bond atomRefs2="a12 a27" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                           <bond atomRefs2="a13 a28" order="S"/>
                           <bond atomRefs2="a14 a31" order="S"/>
                           <bond atomRefs2="a14 a30" order="S"/>
                           <bond atomRefs2="a15 a33" order="S"/>
                           <bond atomRefs2="a15 a32" order="S"/>
                           <bond atomRefs2="a15 a34" order="S"/>
                           <bond atomRefs2="a16 a37" order="S"/>
                           <bond atomRefs2="a16 a36" order="S"/>
                           <bond atomRefs2="a16 a35" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a19 a41" order="S"/>
                           <bond atomRefs2="a19 a40" order="S"/>
                        </bondArray>
                        <formula concise="C15H22O4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">244.15809999999988</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H22O4/c1-8-9-6-11-14(2,7-10(9)19-13(8)17)12(16)4-5-15(11,3)18/h9-12,16,18H,1,4-7H2,2-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,15,16,14,13,9,8,17,11,12,6,10,18,5,7,3,4,2,1/CRV:1.3,8.3,13.3,17.1/rA:41OOOO1CCCCCCCCCCCCC3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s2s6;s5;s6;s3s5;s9;s1s8s11;s7;s10s13;s5;s7;s11;s1s4s17;s17;s6;s8;s8;s9;s9;s10;s11;s12;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;s2;s3;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="861">0.000000 6.149615 0.000000 5.107564 4.414786 0.000000 2.237643 7.294477 7.191638 0.000000 3.296909 3.832468 2.391745 5.092042 0.000000 3.905216 2.422416 2.922046 5.422234 1.552196 0.000000 5.310332 1.453077 3.525638 6.593428 2.614670 1.555380 0.000000 2.412576 4.893204 2.706969 4.569503 1.548576 2.505979 3.925365 0.000000 3.357635 2.952032 4.310646 4.387909 2.536537 1.531673 2.548861 3.000666 0.000000 4.658979 4.236516 1.447629 6.557906 1.562071 2.538211 2.987323 2.518841 3.904939 0.000000 2.418844 4.277985 4.631506 3.604543 3.032025 2.549523 3.921743 2.652869 1.537216 4.472977 0.000000 1.481177 5.158850 4.037397 3.486691 2.595525 2.925584 4.461862 1.518032 2.608454 3.907778 1.554718 0.000000 6.200326 2.415827 2.947725 7.739952 3.019939 2.548701 1.545318 4.354681 3.912292 2.527351 5.094366 5.290854 0.000000 5.846134 3.780814 2.449644 7.510096 2.578909 2.960333 2.544841 3.902426 4.383597 1.534179 5.353467 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0.000000 3.285314 4.352632 4.837884 4.454243 3.726238 3.003876 4.307326 3.226832 2.174849 4.987987 1.114409 2.186123 5.416320 5.856127 4.577013 5.115743 2.181675 3.295309 2.853150 2.791162 4.176632 3.398794 2.371644 3.057936 5.730403 0.000000 2.048610 5.917719 4.462084 3.926822 3.516069 3.801685 5.356275 2.169674 3.507658 4.627589 2.202460 1.115205 6.096456 5.949093 4.263448 6.185851 2.899948 2.877721 4.045557 3.644001 2.615153 2.346238 4.270203 4.089889 4.945062 2.356345 0.000000 7.177363 2.716605 3.957072 8.579492 4.032769 3.508401 2.182749 5.429963 4.722244 3.492619 6.027340 6.331392 1.106258 2.179459 4.574436 2.698171 7.175048 7.671857 7.918812 3.776779 6.096157 5.501638 4.822018 4.932834 4.348311 6.347900 7.168154 0.000000 6.528533 2.568743 2.644561 8.224150 3.427583 2.846041 2.178327 4.486821 4.250494 2.807956 5.251736 5.423960 1.108225 2.167787 4.510090 3.477335 6.615896 7.177469 7.452340 2.601469 5.264129 4.255515 4.404452 4.820909 3.809539 5.360757 6.067522 1.763453 0.000000 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3.640503 4.270380 5.259134 4.031632 3.092605 3.939799 4.782992 1.754292 0.000000 5.232043 3.299968 4.785208 6.024759 3.068376 2.838681 2.183903 4.504540 3.222913 3.636796 4.581291 4.978802 2.971038 3.109016 2.546653 1.099763 5.167792 5.392418 5.865598 3.884318 5.008876 5.206227 3.640827 2.684908 4.264571 5.365277 6.063396 3.214954 3.994749 4.098832 2.547617 1.578368 3.026026 3.333732 1.782396 1.782884 0.000000 6.318082 0.972294 4.140982 7.640680 4.011934 2.605235 2.026894 4.868035 3.259609 4.290116 4.341169 5.154433 2.618491 3.989861 5.034171 3.205913 5.572956 6.560717 6.059963 2.299345 5.901716 4.774997 2.829065 3.990390 5.403011 4.199376 5.764350 3.044204 2.343553 4.670514 4.610750 4.867378 5.466707 5.951784 3.551523 3.382758 4.113474 0.000000 6.065648 4.811707 0.973621 8.148651 3.258291 3.703097 4.003782 3.663285 5.160550 2.009741 5.568700 5.007115 3.067083 2.539174 4.487689 5.258045 6.972463 7.129477 8.093458 3.279882 4.049444 3.072298 5.735956 5.766698 2.435560 5.720073 5.388870 3.912396 2.604741 2.412842 3.569860 4.861992 5.366578 4.605659 5.679250 6.102577 5.306257 4.481966 0.000000 4.471015 5.497517 7.362909 4.139799 5.688355 4.837581 5.693000 5.511288 3.357954 7.154631 2.875886 4.241586 7.149869 7.741386 5.911729 5.828595 2.125942 3.501686 1.082761 5.078643 6.283878 6.022386 3.040402 3.504058 7.881748 2.839532 4.556634 7.846743 7.356945 8.796475 7.883418 6.159499 5.202199 6.858611 6.759575 5.075828 6.080701 5.684416 8.249214 0.000000 4.089929 6.779271 8.111671 2.898274 6.147010 5.695933 6.657635 5.836731 4.211948 7.702674 3.542638 4.473950 8.094727 8.409394 5.994443 6.566694 2.121940 2.779539 1.086372 6.134577 6.336677 6.553918 4.279568 3.982228 8.229474 3.898794 4.796774 8.822412 8.452309 9.490826 8.380942 6.318007 5.050154 6.778830 7.547550 5.848815 6.528573 7.084748 9.055681 1.817887 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.6775487 0.2833507 0.2411846</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                            size="234">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</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="234">1.13241 0.85920 0.95469 0.89573 1.10555 1.17738 1.13821 0.28698 0.34198 0.31384 1.13229 0.85947 0.93974 0.91903 1.34169 1.12194 0.99997 0.52864 0.39586 0.20632 1.13227 0.85954 0.93743 0.91632 1.08250 1.33495 1.04943 0.31392 0.52497 0.32710 1.13245 0.85921 0.97634 0.82434 1.07620 1.28198 1.05252 0.27781 0.42048 0.27222 1.17433 0.81388 0.72066 0.52598 0.85625 0.86386 0.86915 -0.05453 -0.05475 -0.10485 1.17430 0.81392 0.71409 0.64324 0.86798 0.86707 0.89345 -0.00309 -0.00353 0.20306 1.17448 0.81383 0.74008 0.51037 0.89727 0.77978 0.82799 -0.01032 -0.01372 -0.02905 1.17422 0.81410 0.71776 0.67692 0.86962 0.89268 0.92618 0.06479 0.16712 0.24793 1.17424 0.81405 0.71786 0.68098 0.85686 0.90542 0.91462 0.08158 0.21760 0.18552 1.17446 0.81395 0.73872 0.61244 0.90162 0.92869 0.70892 0.08266 0.19849 -0.00408 1.17425 0.81399 0.71752 0.65700 0.87394 0.86080 0.91545 0.06026 0.03571 0.17787 1.17446 0.81391 0.74166 0.61150 0.84698 0.89503 0.80131 0.09479 0.06346 0.09219 1.17428 0.81412 0.72345 0.63116 0.88301 0.87734 0.90939 0.15418 0.11442 0.20990 1.17425 0.81416 0.72077 0.64654 0.89239 0.87499 0.91309 0.15295 0.06947 0.25667 1.17417 0.81414 0.71730 0.74704 0.93364 0.92916 0.87325 0.24704 0.24121 0.15430 1.17418 0.81417 0.72434 0.70995 0.93774 0.92057 0.87958 0.24984 0.22116 0.15891 1.17439 0.81391 0.75952 0.34581 0.88146 0.90396 0.81571 -0.08290 -0.03861 0.04810 1.17452 0.81385 0.80216 0.23845 0.80698 0.85513 0.83346 0.10988 0.18823 0.11751 1.17437 0.81412 0.75043 0.66521 0.90934 0.91344 0.81903 0.23785 0.17981 0.27140 0.50939 0.25552 0.50784 0.26029 0.50396 0.22155 0.50998 0.23552 0.51483 0.24006 0.51896 0.26004 0.51115 0.23567 0.51683 0.24302 0.51305 0.25797 0.51342 0.29076 0.51460 0.27672 0.51246 0.24957 0.52012 0.27432 0.51340 0.21872 0.51479 0.26168 0.51325 0.25548 0.51123 0.23450 0.51771 0.27283 0.49856 0.18149 0.49572 0.16201 0.51792 0.24476 0.51294 0.22855</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">5.1308 0.5160 -2.8060</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">5.8707</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-119.5632 -119.1451 -111.7584</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-16.7581 9.6300 0.0870</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-2.7410 -2.3228 5.0638 -16.7581 9.6300 0.0870</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">89.5307 -13.2005 -16.1361 -17.6217 14.3413 -51.6079 11.1635 12.4104 -4.6595 -7.4007</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-4180.8502 -1548.0093 -707.0657 -269.4450 63.6012 -135.7155 -12.5504 -32.4720 -21.6549 -904.8820 -818.7843 -344.3406 50.4912 6.1455 5.4509</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-2.398335"
                                 y3="-1.358301"
                                 z3="0.384641">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="2.105776"
                                 y3="2.614361"
                                 z3="-0.692536">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.519141"
                                 y3="-1.780203"
                                 z3="-1.451902">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-4.302557"
                                 y3="-0.321263"
                                 z3="1.249634">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.892072"
                                 y3="-0.995817"
                                 z3="0.211925">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.914286"
                                 y3="0.479094"
                                 z3="-0.335046">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.08365"
                                 y3="1.392709"
                                 z3="0.171159">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.144887"
                                 y3="-1.789427"
                                 z3="-0.642692">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.469804"
                                 y3="1.145211"
                                 z3="-0.19324">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.301056"
                                 y3="-1.632159"
                                 z3="0.009648">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.550131"
                                 y3="0.40937"
                                 z3="-1.037587">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.514183"
                                 y3="-1.133021"
                                 z3="-0.828387">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.435594"
                                 y3="0.650901"
                                 z3="0.001915">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.428393"
                                 y3="-0.7671"
                                 z3="0.615801">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="0.51221"
                                 y3="-1.130356"
                                 z3="1.713249">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="1.929296"
                                 y3="1.991286"
                                 z3="1.580629">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-2.945133"
                                 y3="0.751408"
                                 z3="-0.542465">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.344842"
                                 y3="-0.30401"
                                 z3="0.454708">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-3.746058"
                                 y3="1.79973"
                                 z3="-0.850617">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="1.114762"
                                 y3="0.362192"
                                 z3="-1.425913">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-0.299885"
                                 y3="-2.797808"
                                 z3="-0.211286">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="0.286881"
                                 y3="-1.938841"
                                 z3="-1.649527">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-0.4098"
                                 y3="2.197284"
                                 z3="-0.527482">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-0.784465"
                                 y3="1.16729"
                                 z3="0.866695">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="2.304787"
                                 y3="-2.640826"
                                 z3="0.478492">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-1.407976"
                                 y3="0.650602"
                                 z3="-2.106409">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-2.045713"
                                 y3="-1.634235"
                                 z3="-1.660959">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.243572"
                                 y3="1.264844"
                                 z3="0.441384">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="3.645353"
                                 y3="0.555412"
                                 z3="-1.083204">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="4.406292"
                                 y3="-1.258222"
                                 z3="0.435387">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="3.309143"
                                 y3="-0.718131"
                                 z3="1.714501">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="1.186473"
                                 y3="-0.574897"
                                 z3="2.383956">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-0.517049"
                                 y3="-0.788117"
                                 z3="1.901582">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="0.545462"
                                 y3="-2.195906"
                                 z3="2.009573">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="2.686535"
                                 y3="2.784614"
                                 z3="1.704584">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="0.936589"
                                 y3="2.450425"
                                 z3="1.717182">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="2.080594"
                                 y3="1.240731"
                                 z3="2.372861">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="2.272821"
                                 y3="2.323303"
                                 z3="-1.627016">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="3.395299"
                                 y3="-2.216738"
                                 z3="-1.597895">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-3.449138"
                                 y3="2.566052"
                                 z3="-1.57514">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-4.724979"
                                 y3="1.901757"
                                 z3="-0.368205">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a38" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a39" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                           <bond atomRefs2="a12 a27" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                           <bond atomRefs2="a13 a28" order="S"/>
                           <bond atomRefs2="a14 a30" order="S"/>
                           <bond atomRefs2="a14 a31" order="S"/>
                           <bond atomRefs2="a15 a34" order="S"/>
                           <bond atomRefs2="a15 a32" order="S"/>
                           <bond atomRefs2="a15 a33" order="S"/>
                           <bond atomRefs2="a16 a35" order="S"/>
                           <bond atomRefs2="a16 a36" order="S"/>
                           <bond atomRefs2="a16 a37" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a19 a41" order="S"/>
                           <bond atomRefs2="a19 a40" order="S"/>
                        </bondArray>
                        <formula concise="C15H22O4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">244.15809999999988</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H22O4/c1-8-9-6-11-14(2,7-10(9)19-13(8)17)12(16)4-5-15(11,3)18/h9-12,16,18H,1,4-7H2,2-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,15,16,14,13,9,8,17,11,12,6,10,18,5,7,3,4,2,1/CRV:1.3,8.3,13.3,17.1/rA:41OOOO1CCCCCCCCCCCCC3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s2s6;s5;s6;s3s5;s9;s1s8s11;s7;s10s13;s5;s7;s11;s1s4s17;s17;s6;s8;s8;s9;s9;s10;s11;s12;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;s2;s3;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="861">0.000000 6.101587 0.000000 5.266161 4.478806 0.000000 2.334464 7.311405 7.480799 0.000000 3.314815 3.914654 2.455796 5.340041 0.000000 3.855830 2.471196 2.987867 5.510647 1.573224 0.000000 5.263251 1.496293 3.590452 6.699586 2.669565 1.567912 0.000000 2.513824 4.945838 2.784232 4.798189 1.560599 2.522435 3.969221 0.000000 3.212592 3.006877 4.367616 4.349992 2.569605 1.542571 2.591172 2.986583 0.000000 4.722276 4.308611 1.485128 6.845708 1.559193 2.549379 3.036968 2.536320 3.928437 0.000000 2.422157 4.283305 4.639488 3.652541 3.082237 2.563547 3.953781 2.639196 1.556114 4.482876 0.000000 1.517864 5.212047 4.132229 3.571015 2.625097 2.956309 4.508082 1.529811 2.585437 3.937955 1.556929 0.000000 6.182079 2.471003 2.977203 7.898158 3.037317 2.549521 1.551346 4.380704 3.941391 2.549432 5.098662 5.326545 0.000000 5.861204 3.859448 2.475583 7.769692 2.578440 2.962743 2.582792 3.923938 4.416721 1.544875 5.376195 5.162232 1.545197 0.000000 3.207558 4.727595 3.803715 4.904238 1.554467 2.635812 3.348629 2.533103 3.126860 2.520720 3.767108 3.250567 3.827233 3.136953 0.000000 5.601652 2.363609 4.875273 6.655331 3.445573 2.643252 1.539067 4.851719 3.101312 3.966805 4.632917 5.236621 2.560841 3.284338 3.430797 0.000000 2.368414 5.385610 6.090518 2.490952 4.283228 3.874570 5.119490 3.782494 2.530670 5.788671 1.519266 2.383368 6.404696 6.653517 4.536794 5.459384 0.000000 1.418561 6.288266 6.340394 1.244758 4.299881 4.401947 5.694540 3.694653 3.284193 5.817063 2.440665 2.384304 6.862303 6.790959 4.140486 5.861110 1.505998 0.000000 3.649025 5.910379 7.240869 3.036339 5.518725 4.871211 5.932554 5.088586 3.405052 7.006105 2.605793 3.685484 7.322756 7.759623 5.769893 6.177159 1.354776 2.508101 0.000000 4.310459 2.567531 2.561798 6.080544 2.139227 1.115278 2.133388 2.613353 2.154867 2.728656 2.693451 3.082865 2.740129 3.285846 3.527761 3.515211 4.173095 4.885553 5.101476 0.000000 2.613580 5.942254 3.243694 4.928382 2.201599 3.496801 4.836107 1.107686 3.946720 2.858748 3.540039 2.151011 5.088502 4.325264 2.672776 5.578138 4.438913 3.991784 5.781194 3.669079 0.000000 3.418370 4.995584 2.246599 5.664330 2.172684 2.822748 4.200297 1.105652 3.493525 2.627512 3.043546 2.137159 4.398684 4.046454 3.465932 5.345777 4.348441 4.504430 5.556956 2.455635 1.775009 0.000000 4.174737 2.555253 5.025300 4.965358 3.526682 2.177707 2.711592 3.997163 1.105521 4.722487 2.181100 3.521525 4.178351 4.982609 4.116329 3.155620 2.918680 3.979402 3.375365 2.549319 5.006296 4.341874 0.000000 3.035715 3.588691 4.997741 3.839194 2.813989 2.191700 2.959842 3.380752 1.105876 4.253456 2.187917 2.949106 4.338595 4.642519 2.770775 2.924580 2.612887 2.981609 3.481405 3.084039 4.137495 4.138503 1.773413 0.000000 4.875759 5.387755 2.124392 7.045000 2.184691 3.511302 4.051266 2.825391 4.741693 1.112312 5.144179 4.308821 3.513022 2.189109 2.649429 4.776208 6.333345 6.113884 7.622191 3.749804 2.699028 3.015492 5.638109 4.918935 0.000000 3.349901 4.266361 4.664701 4.537196 3.657265 2.925755 4.234323 3.113134 2.187469 4.842067 1.104890 2.196801 5.282537 5.728069 4.631276 5.150637 2.195208 3.349934 2.892082 2.628776 4.087896 3.128337 2.425199 3.081409 5.594624 0.000000 2.094030 6.018577 4.571969 3.910088 3.542012 3.871149 5.437893 2.161964 3.516107 4.656751 2.193288 1.107662 6.166987 5.991778 4.264052 6.281161 2.784112 2.816608 3.916624 3.745607 2.550170 2.352426 4.317582 3.978483 4.951497 2.413631 0.000000 7.141361 2.770766 3.978757 8.729566 4.049172 3.507762 2.180513 5.455489 4.757413 3.514597 6.040379 6.365047 1.105842 2.196300 4.612774 2.679827 7.273861 7.748904 8.111077 3.753802 6.129773 5.503718 4.843760 5.046936 4.360565 6.229650 7.237376 0.000000 6.507152 2.600421 2.619043 8.329464 3.415293 2.832718 2.171038 4.478642 4.251402 2.790506 5.197736 5.434754 1.109324 2.163960 4.525322 3.478878 6.615536 7.208787 7.499025 2.560990 5.250640 4.221534 4.410083 4.878502 3.801572 5.156757 6.125078 1.784805 0.000000 6.805552 4.643434 2.719497 8.796871 3.531081 3.975669 3.534390 4.707193 5.472474 2.180161 6.358418 6.055148 2.185155 1.109069 4.100384 4.243393 7.683635 7.809672 8.801459 4.113921 4.993657 4.666868 6.005196 5.745702 2.515905 6.626466 6.794440 2.528314 2.484837 0.000000 5.895223 4.283390 3.431939 7.636203 2.859559 3.371845 2.887799 4.316754 4.625145 2.181333 5.697174 5.468354 2.196177 1.106238 2.827148 3.043492 6.809509 6.784843 7.918038 3.980528 4.588987 4.684111 5.230361 4.585981 2.496639 6.222861 6.395894 2.534990 3.092265 1.769623 0.000000 4.178736 4.525626 4.235867 5.610746 2.231942 2.928815 3.094005 3.522528 3.513398 2.827974 4.490517 4.233698 3.497892 2.861734 1.101369 2.789698 5.233851 4.932362 6.358552 3.924077 3.726376 4.351850 4.325454 3.036757 3.024811 5.328827 5.284937 4.062522 4.398282 3.825060 2.230339 0.000000 2.483033 5.018517 4.631256 3.869504 2.209909 2.942286 3.809724 2.759430 2.851012 3.497647 3.337656 2.926767 4.615506 4.149722 1.100895 3.716543 3.773472 3.213132 4.969714 3.880494 2.924077 3.818487 3.850256 2.228479 3.663396 4.350593 3.967924 5.386125 5.295243 5.158489 3.831402 1.783293 0.000000 3.465245 5.733641 4.006248 5.253102 2.189039 3.576157 4.315547 2.770617 4.128706 2.720225 4.523733 3.664134 4.526353 3.506477 1.106486 4.430752 5.232954 4.596884 6.524028 4.320941 2.451349 3.677222 5.162295 3.792883 2.374318 5.372136 4.527965 5.302078 5.171493 4.273561 3.147828 1.782899 1.767049 0.000000 6.690433 2.472337 5.552384 7.661649 4.442948 3.551954 2.156910 5.869285 4.031359 4.746502 5.577690 6.277726 2.830707 3.788202 4.478253 1.103696 6.395220 6.890523 6.991231 4.258944 6.614582 6.270520 3.861912 3.919902 5.575341 5.986877 7.297073 2.515897 3.696002 4.573067 3.557663 3.741396 4.802725 5.429806 0.000000 5.234862 2.683396 5.517769 5.945545 3.760900 2.845749 2.196520 4.971412 2.707626 4.630868 4.235379 5.032623 3.524976 4.215993 3.605843 1.102235 4.802127 5.245132 5.379980 3.777765 5.726413 5.569785 2.629708 2.309067 5.415455 4.832825 6.081974 3.737567 4.332510 5.237929 3.958380 3.107990 3.554606 4.671923 1.781615 0.000000 5.546962 3.359190 4.893585 6.666790 3.329321 3.045181 2.206944 4.819562 3.619189 3.726510 5.050196 5.367039 2.793799 2.989182 2.918384 1.101752 5.830651 5.958263 6.682303 4.016882 5.352970 5.432006 3.940691 3.237668 4.324971 5.708085 6.446979 2.899942 3.855194 3.925231 2.404145 2.023877 3.329576 3.781412 1.788110 1.789420 0.000000 6.278588 0.992911 4.114620 7.648819 4.037911 2.629811 2.033525 4.871216 3.311435 4.280788 4.315729 5.188967 2.608138 3.989506 5.117115 3.243028 5.556450 6.541749 6.091291 2.286372 5.903294 4.702162 2.901948 4.111198 5.392287 4.071364 5.857729 3.046715 2.303262 4.651078 4.635733 5.066321 5.469488 6.052421 3.388735 3.603517 4.148244 0.000000 6.183329 5.081542 0.989712 8.423671 3.321482 3.875271 4.228248 3.691602 5.311759 2.030590 5.627403 5.086216 3.283957 2.646318 4.522842 5.473541 7.079894 7.300768 8.227358 3.446927 3.989324 3.121242 5.925213 5.915765 2.383370 5.617088 5.472467 4.123063 2.830592 2.464772 3.636649 4.840423 5.440015 4.597373 6.035084 6.230362 5.426735 4.676834 0.000000 4.510596 5.624802 7.384137 4.128470 5.892930 4.993265 5.919294 5.545965 3.578389 7.293920 2.923435 4.240854 7.318091 7.950507 6.337919 6.262331 2.147876 3.516876 1.095602 5.070351 6.367801 5.852985 3.235917 3.875510 8.027244 2.849130 4.429377 8.058369 7.390297 8.965215 8.202559 6.857762 5.651123 7.175183 6.960664 5.485195 6.922509 5.727341 8.349965 0.000000 4.075295 6.875479 8.198079 2.781665 6.346948 5.816045 6.848903 5.888754 4.325447 7.873786 3.571408 4.441943 8.264175 8.635308 6.399556 6.934360 2.126387 2.728987 1.096092 6.131198 6.456934 6.442881 4.328219 4.194291 8.412465 3.948323 4.620922 9.027514 8.508016 9.695944 8.703368 6.975204 5.485803 7.086764 7.746382 6.058319 7.366561 7.122605 9.187658 1.877698 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.6638976 0.2707470 0.2337049</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= 229 229 229 229 229 MxSgAt= 41 MxSgA2= 41.</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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= 12561 NPrTT= 63300 LenC2= 11654 LenP2D= 38360.</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= 234 RedAO= T EigKep= 1.11D-03 NBF= 234</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234</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= 229 229 229 229 229 MxSgAt= 41 MxSgA2= 41.</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">-884.076274104291</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-884.097653934301</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.021379830010</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-884.394853849151</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.297199914850</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-884.371447418553</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.023406430598</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-884.510895116109</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.139447697556</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-884.525103935028</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.014208818919</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-884.525847307455</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000743372428</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-884.525940439227</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000093131772</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-884.525942866105</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002426878</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-884.526272156753</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000329290648</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-884.526272681085</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000524331</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-884.526272542331</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000138753</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-884.526272883619</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000341288</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-884.526272928835</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000045216</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-884.526272930398</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001563</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-884.526272930602</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000204</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-884.526272930613</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000011</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-884.526272930624</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000011</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-884.526272931</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">8.810838944562e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.323891427153e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.928933432563e+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=384675788.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      185708 IEndB=      185708 NGot=   939524096 MDV=   561337129</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   561337129 LenY=   561281932</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=  27495 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">2.01862359e+00 2.03025655e-01 -1.10395618e+00</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="41">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="41">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</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004653356 -0.007789132 0.003537601</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002128181 0.029769018 0.003077834</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003621336 0.002038938 -0.020552899</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.056027220 0.001253979 0.048334873</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005824559 -0.010714436 -0.001197799</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002771640 -0.000031186 -0.001297953</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006455350 -0.003383306 -0.006458613</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009864015 -0.010025392 -0.011675799</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003975097 0.007105909 0.005254331</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005094033 -0.003169126 0.005343278</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001352935 0.003388203 -0.012561670</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003450155 -0.008440758 -0.009319863</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003393785 0.001955740 0.001269049</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002631944 -0.003730048 0.008943377</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007691503 0.005890770 0.006859313</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003163255 -0.000426607 0.009979973</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011475775 -0.021872199 -0.003385593</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.031149447 0.006924619 -0.032567596</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.017967442 0.021073842 0.000803058</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000452483 0.000714196 0.006578068</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001481727 0.002881475 -0.001166116</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001701901 0.004048876 0.005463195</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000801299 -0.002742988 0.000002517</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000145011 -0.001648813 -0.002129352</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003019489 0.003045549 0.006283321</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000860614 -0.001627575 0.005317324</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005098780 0.004000005 0.001022821</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001569671 0.000852494 0.001119946</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002517626 -0.001031379 -0.001423278</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001056345 -0.002466399 -0.000724113</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000252073 -0.000290767 -0.000892791</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001575334 -0.005905511 0.002212999</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000199440 0.000131779 0.002171099</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002073125 -0.007000800 0.000434347</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005643281 0.000922786 -0.000735936</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003272701 0.000164683 -0.001463340</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002769767 0.006200968 0.001537100</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003625616 -0.007718511 -0.014933619</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013451784 -0.004067831 -0.002017445</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005683974 0.005302607 -0.007174036</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005263460 -0.003583669 0.006132388</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.056027220</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.010278310</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">-884.545630734388</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-884.545642330637</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000011596248</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-884.545642260268</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000070369</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-884.545642374713</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000114444</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-884.545642382224</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000007511</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-884.545642388599</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000006375</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-884.545642388633</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000034</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-884.545642388687</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000054</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">-884.545642389</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">8</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.802005917739e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.279639604952e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.907382364711e+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=384675788.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      185708 IEndB=      185708 NGot=   939524096 MDV=   561337129</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   561337129 LenY=   561281932</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=  27495 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="234">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="234">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="234">-18.796373 -18.770219 -18.755203 -18.754368 -10.020701 -9.966262 -9.960547 -9.958925 -9.932991 -9.926820 -9.923340 -9.916755 -9.908429 -9.906985 -9.899463 -9.899221 -9.898913 -9.883556 -9.882728 -0.995605 -0.936945 -0.931446 -0.922692 -0.781574 -0.754571 -0.724680 -0.700213 -0.682015 -0.665578 -0.631190 -0.613746 -0.597060 -0.574167 -0.555785 -0.529010 -0.514035 -0.490757 -0.475427 -0.461450 -0.450616 -0.446148 -0.430442 -0.426951 -0.419111 -0.406962 -0.388142 -0.385553 -0.378617 -0.371782 -0.366975 -0.358270 -0.357173 -0.353972 -0.342490 -0.338730 -0.333464 -0.326280 -0.322259 -0.317923 -0.314801 -0.308863 -0.297675 -0.291506 -0.286766 -0.281892 -0.270030 -0.255770 -0.246071 -0.240999 -0.229798 -0.220311 -0.215768 -0.087867 0.019214 0.025760 0.043343 0.051913 0.067696 0.075191 0.084867 0.088309 0.092783 0.094134 0.105581 0.115036 0.119623 0.124408 0.126379 0.130883 0.134258 0.140626 0.144900 0.148568 0.151529 0.158302 0.158581 0.165189 0.170490 0.179068 0.181442 0.185847 0.188557 0.200830 0.203417 0.209891 0.215324 0.217589 0.225270 0.226206 0.228654 0.239165 0.245218 0.248638 0.254422 0.264858 0.279861 0.286762 0.291663 0.297304 0.311864 0.319083 0.321100 0.325779 0.326830 0.347573 0.352686 0.364992 0.368477 0.378259 0.380987 0.389441 0.394961 0.399258 0.409259 0.421376 0.424889 0.433465 0.449797 0.458290 0.459783 0.466366 0.472008 0.483953 0.495636 0.499895 0.514195 0.522027 0.525691 0.534474 0.548340 0.554854 0.573285 0.581538 0.603818 0.611833 0.615989 0.632175 0.651391 0.681490 0.714591 0.723734 0.757756 0.775209 0.787570 0.798455 0.806788 0.815544 0.828393 0.843484 0.866723 0.869536 0.876151 0.891410 0.899050 0.914131 0.936558 0.947009 0.956135 0.970825 0.980600 0.990862 1.000994 1.023052 1.025162 1.048653 1.061658 1.088137 1.100370 1.111343 1.115677 1.127744 1.133609 1.145472 1.149603 1.175680 1.184499 1.190117 1.211525 1.214103 1.230990 1.246804 1.274378 1.284872 1.336960 1.351864 1.359663 1.415172 1.431711 1.460559 1.510132 1.545808 1.689374 1.740861 1.781346 1.814086 22.370124 22.461732 22.526867 22.555916 22.566250 22.602325 22.632621 22.641625 22.666653 22.682460 22.689722 22.692022 22.709886 22.730638 22.735486 41.515245 41.531844 41.557634 41.566113</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="234">29.115509 29.118394 29.117803 29.116956 15.955862 15.958666 15.961046 15.959613 15.953902 15.956318 15.958925 15.955014 15.956644 15.956652 15.956415 15.955998 15.955379 15.955218 15.954929 2.452387 2.500274 2.715171 2.478073 1.470940 1.557628 1.482163 1.557189 1.560403 1.506727 1.389459 1.491570 1.531722 1.546636 1.496527 1.451035 1.541864 1.598460 1.432702 1.406502 1.169803 1.266908 1.119127 1.317290 1.185008 1.227096 1.344878 1.644092 1.360139 1.417370 1.494392 1.242590 1.457455 1.143151 1.400676 1.400478 1.375182 1.254822 1.527969 1.458332 1.365154 1.667061 1.654495 1.464311 1.775641 1.486273 1.720108 1.765454 1.776069 1.898503 2.180852 2.361779 2.191165 1.758794 2.007448 1.461224 1.505063 2.028180 1.575176 1.344645 1.190438 1.407143 1.373731 1.316855 1.287046 1.309560 1.272930 1.565682 1.542522 1.388037 1.395001 1.259759 1.286333 1.415138 1.520950 1.304141 1.373035 1.127215 1.204159 1.326047 1.446077 1.356136 1.323563 1.525774 1.840597 1.449033 1.431356 1.755566 1.651580 1.377326 1.619845 1.633053 1.294371 1.565647 1.577821 1.341339 1.722206 1.542271 1.752304 1.692045 1.517748 1.725198 1.560668 1.925238 1.909155 1.831227 2.192513 1.760788 2.292484 2.000394 1.873615 2.388945 2.251411 2.259390 1.999388 2.255035 1.916745 1.992398 2.148540 2.021498 2.324597 1.950257 2.239963 2.398622 1.889340 2.338596 2.041283 2.073921 2.158390 2.189972 2.288467 2.219467 2.013181 1.898093 1.978900 2.175510 2.087115 2.105958 2.273000 2.443623 2.508223 2.051044 2.557865 2.652747 2.475681 2.676156 2.639293 2.528282 2.573863 2.447460 3.107249 2.779175 2.734953 2.605837 2.845307 2.840701 3.023170 2.849897 2.946447 2.777168 2.877158 2.979975 2.824790 2.957724 2.923969 2.986854 3.039729 3.021127 2.877478 2.866169 2.750874 2.698099 2.793859 2.721944 2.813197 2.750453 2.906134 2.822822 2.716893 2.768743 2.853509 2.788374 2.823053 2.758778 2.900354 2.857986 2.944103 3.150602 3.286705 3.329750 3.356697 3.127453 5.066922 4.889785 5.014539 5.245217 57.410098 57.418622 57.389375 57.416784 57.411184 57.409528 57.391316 57.398182 57.398879 57.385311 57.381221 57.399256 57.398358 57.392655 57.397708 105.848349 105.847366 105.845808 105.839853</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">8.802005917739D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT5723.900S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-02-16T11:12:55.000+01:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="41">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="41">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</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="41">-0.205971 -0.444942 -0.478427 -0.173548 0.390015 -0.170507 0.309290 -0.551310 -0.548735 -0.155874 -0.286786 -0.135295 -0.491256 -0.515311 -0.831263 -0.790444 0.378650 0.059838 -0.734997 0.235091 0.231877 0.274494 0.254504 0.245106 0.221003 0.253177 0.240156 0.228982 0.195819 0.208679 0.237962 0.205557 0.267879 0.223538 0.231272 0.254271 0.209460 0.319954 0.342269 0.237316 0.258506</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="67">-9.96626 -9.96055 -9.95893 -9.93299 -9.92682 -9.92334 -9.91676 -9.90843 -9.90698 -9.89946 -9.89922 -9.89891 -9.88356 -9.88273 -0.99561 -0.93695 -0.93145 -0.92269 -0.78157 -0.75457 -0.72468 -0.70021 -0.68201 -0.66558 -0.63119 -0.61375 -0.59706 -0.57417 -0.55579 -0.52901 -0.51403 -0.49076 -0.47543 -0.46145 -0.45062 -0.44615 -0.43044 -0.42695 -0.41911 -0.40696 -0.38814 -0.38555 -0.37862 -0.37178 -0.36698 -0.35827 -0.35717 -0.35397 -0.34249 -0.33873 -0.33346 -0.32628 -0.32226 -0.31792 -0.31480 -0.30886 -0.29768 -0.29151 -0.28677 -0.28189 -0.27003 -0.25577 -0.24607 -0.24100 -0.22980 -0.22031 -0.21577</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="162">-0.08787 0.01921 0.02576 0.04334 0.05191 0.06770 0.07519 0.08487 0.08831 0.09278 0.09413 0.10558 0.11504 0.11962 0.12441 0.12638 0.13088 0.13426 0.14063 0.14490 0.14857 0.15153 0.15830 0.15858 0.16519 0.17049 0.17907 0.18144 0.18585 0.18856 0.20083 0.20342 0.20989 0.21532 0.21759 0.22527 0.22621 0.22865 0.23917 0.24522 0.24864 0.25442 0.26486 0.27986 0.28676 0.29166 0.29730 0.31186 0.31908 0.32110 0.32578 0.32683 0.34757 0.35269 0.36499 0.36848 0.37826 0.38099 0.38944 0.39496 0.39926 0.40926 0.42138 0.42489 0.43346 0.44980 0.45829 0.45978 0.46637 0.47201 0.48395 0.49564 0.49989 0.51420 0.52203 0.52569 0.53447 0.54834 0.55485 0.57329 0.58154 0.60382 0.61183 0.61599 0.63218 0.65139 0.68149 0.71459 0.72373 0.75776 0.77521 0.78757 0.79846 0.80679 0.81554 0.82839 0.84348 0.86672 0.86954 0.87615 0.89141 0.89905 0.91413 0.93656 0.94701 0.95613 0.97082 0.98060 0.99086 1.00099 1.02305 1.02516 1.04865 1.06166 1.08814 1.10037 1.11134 1.11568 1.12774 1.13361 1.14547 1.14960 1.17568 1.18450 1.19012 1.21152 1.21410 1.23099 1.24680 1.27438 1.28487 1.33696 1.35186 1.35966 1.41517 1.43171 1.46056 1.51013 1.54581 1.68937 1.74086 1.78135 1.81409 22.37012 22.46173 22.52687 22.55592 22.56625 22.60233 22.63262 22.64163 22.66665 22.68246 22.68972 22.69202 22.70989 22.73064 22.73549 41.51524 41.53184 41.55763 41.56611</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="234">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
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                        <array dataType="xsd:double" dictRef="x:charge" size="41">-0.228665 -0.446995 -0.485354 -0.207182 0.354729 -0.112234 0.252836 -0.549582 -0.560639 -0.146071 -0.300586 -0.100654 -0.436511 -0.507251 -0.793141 -0.771203 0.382043 0.082319 -0.722588 0.215588 0.225092 0.272766 0.253213 0.236147 0.212098 0.259880 0.236110 0.219159 0.193294 0.206699 0.225078 0.212498 0.264785 0.214476 0.240377 0.247095 0.206600 0.318284 0.342815 0.236452 0.258220</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">2.08829122e+00 -2.53357644e-01 -1.19219290e+00</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">5.3079 -0.6440 -3.0303</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">6.1458</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-121.7199 -117.2770 -112.3873</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-15.8875 11.4848 0.0413</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-4.5918 -0.1489 4.7408 -15.8875 11.4848 0.0413</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">103.0688 -38.0746 -16.4961 -13.3519 0.9577 -57.7141 11.9928 9.3665 -9.2850 -1.6662</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-4444.3666 -1543.8430 -751.4302 -216.9997 80.9051 -103.6594 4.0354 -52.5486 -14.9109 -905.2531 -863.4765 -346.1378 41.4128 -5.5702 9.9050</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">-884.5456424</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">8.67E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.26E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-3.41392,-0.1107389,3.5246589,-11.8119601,8.5387023,0.0306767</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C15H22O4)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">2.0882912 -0.2533576 -1.1921929</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-2.39833478"
                        y3="-1.35830093"
                        z3="0.38464147">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000001015 -0.000020333 0.000008530</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000003267 0.000009433 0.000009802</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000021381 -0.000020398 0.000017373</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000014089 -0.000015728 -0.000013250</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000006652 0.000002969 0.000017003</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000018857 0.000005738 -0.000009665</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000019345 0.000019932 0.000003140</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000005380 0.000018995 -0.000000582</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000039139 0.000002848 0.000018904</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000031412 -0.000000809 -0.000017670</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000032749 -0.000020434 -0.000015083</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000007084 0.000002349 -0.000022971</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000002022 -0.000004262 0.000008501</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000019842 0.000005284 0.000007389</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000001020 0.000000144 -0.000028051</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000020352 0.000007088 -0.000009148</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000020236 -0.000009268 -0.000001472</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000018985 0.000010785 0.000022636</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000003237 -0.000041358 0.000003798</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000005548 0.000001141 0.000001745</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000007550 -0.000004407 -0.000000249</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000003485 -0.000003624 0.000003202</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000008746 -0.000004815 -0.000006133</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000003395 -0.000004948 0.000001425</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000000402 0.000003674 0.000007368</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000004101 -0.000002201 0.000004281</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000009273 -0.000011204 0.000005970</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000001192 0.000006670 0.000003262</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">0.000001010 0.000013430 -0.000004649</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">0.000011495 0.000006801 -0.000002062</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">0.000004066 0.000005215 -0.000002715</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">0.000010014 0.000011847 0.000003936</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">-0.000001197 0.000004198 0.000008878</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">0.000002551 0.000000197 -0.000001750</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">-0.000004239 0.000009479 -0.000008369</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.35" size="3">-0.000007424 -0.000002310 0.000009659</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.36" size="3">0.000001280 -0.000005056 0.000000124</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.37" size="3">-0.000005661 -0.000004145 -0.000012523</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.38" size="3">0.000033594 0.000030565 0.000002198</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.39" size="3">-0.000011069 -0.000002449 -0.000005887</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.40" size="3">-0.000005987 -0.000001033 -0.000006897</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="2.10577588"
                        y3="2.61436113"
                        z3="-0.69253592"/>
                  <atom elementType="O"
                        id="a3"
                        x3="2.5191406"
                        y3="-1.78020281"
                        z3="-1.4519016"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-4.30255706"
                        y3="-0.3212631"
                        z3="1.24963401"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.89207184"
                        y3="-0.99581726"
                        z3="0.21192499"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.91428592"
                        y3="0.47909415"
                        z3="-0.33504643"/>
                  <atom elementType="C"
                        id="a7"
                        x3="2.08365002"
                        y3="1.39270862"
                        z3="0.17115901"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.14488716"
                        y3="-1.78942662"
                        z3="-0.64269199"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.46980418"
                        y3="1.14521114"
                        z3="-0.19323997"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.3010559"
                        y3="-1.6321591"
                        z3="0.00964814"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.55013054"
                        y3="0.40936984"
                        z3="-1.03758736"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.51418307"
                        y3="-1.13302148"
                        z3="-0.82838665"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.43559445"
                        y3="0.65090126"
                        z3="0.00191472"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.42839348"
                        y3="-0.76709973"
                        z3="0.6158008"/>
                  <atom elementType="C"
                        id="a15"
                        x3="0.51221029"
                        y3="-1.1303556"
                        z3="1.71324884"/>
                  <atom elementType="C"
                        id="a16"
                        x3="1.92929588"
                        y3="1.99128592"
                        z3="1.58062912"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-2.94513276"
                        y3="0.75140829"
                        z3="-0.5424648"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-3.34484211"
                        y3="-0.30401"
                        z3="0.45470803"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-3.74605825"
                        y3="1.79972998"
                        z3="-0.85061715"/>
                  <atom elementType="H"
                        id="a20"
                        x3="1.11476242"
                        y3="0.36219183"
                        z3="-1.42591255"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-0.29988492"
                        y3="-2.7978079"
                        z3="-0.21128587"/>
                  <atom elementType="H"
                        id="a22"
                        x3="0.2868808"
                        y3="-1.93884056"
                        z3="-1.64952733"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-0.40979958"
                        y3="2.19728387"
                        z3="-0.5274824"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-0.78446469"
                        y3="1.16729036"
                        z3="0.86669533"/>
                  <atom elementType="H"
                        id="a25"
                        x3="2.30478654"
                        y3="-2.64082596"
                        z3="0.47849238"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-1.40797555"
                        y3="0.65060248"
                        z3="-2.10640939"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-2.04571289"
                        y3="-1.63423482"
                        z3="-1.66095888"/>
                  <atom elementType="H"
                        id="a28"
                        x3="4.24357228"
                        y3="1.26484397"
                        z3="0.44138385"/>
                  <atom elementType="H"
                        id="a29"
                        x3="3.64535289"
                        y3="0.55541161"
                        z3="-1.08320378"/>
                  <atom elementType="H"
                        id="a30"
                        x3="4.40629184"
                        y3="-1.25822172"
                        z3="0.43538745"/>
                  <atom elementType="H"
                        id="a31"
                        x3="3.30914344"
                        y3="-0.71813124"
                        z3="1.71450139"/>
                  <atom elementType="H"
                        id="a32"
                        x3="1.18647334"
                        y3="-0.5748969"
                        z3="2.38395624"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-0.51704877"
                        y3="-0.78811706"
                        z3="1.90158166"/>
                  <atom elementType="H"
                        id="a34"
                        x3="0.54546182"
                        y3="-2.19590602"
                        z3="2.00957337"/>
                  <atom elementType="H"
                        id="a35"
                        x3="2.68653529"
                        y3="2.7846141"
                        z3="1.70458354"/>
                  <atom elementType="H"
                        id="a36"
                        x3="0.93658883"
                        y3="2.45042521"
                        z3="1.71718234"/>
                  <atom elementType="H"
                        id="a37"
                        x3="2.08059408"
                        y3="1.24073053"
                        z3="2.37286136"/>
                  <atom elementType="H"
                        id="a38"
                        x3="2.27282056"
                        y3="2.32330255"
                        z3="-1.62701574"/>
                  <atom elementType="H"
                        id="a39"
                        x3="3.39529858"
                        y3="-2.21673846"
                        z3="-1.59789543"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-3.44913843"
                        y3="2.56605222"
                        z3="-1.57514019"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-4.72497924"
                        y3="1.90175722"
                        z3="-0.36820461"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a1 a18" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a2 a38" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a3 a39" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a25" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a17" order="S"/>
                  <bond atomRefs2="a11 a26" order="S"/>
                  <bond atomRefs2="a12 a27" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a29" order="S"/>
                  <bond atomRefs2="a13 a28" order="S"/>
                  <bond atomRefs2="a14 a30" order="S"/>
                  <bond atomRefs2="a14 a31" order="S"/>
                  <bond atomRefs2="a15 a34" order="S"/>
                  <bond atomRefs2="a15 a32" order="S"/>
                  <bond atomRefs2="a15 a33" order="S"/>
                  <bond atomRefs2="a16 a35" order="S"/>
                  <bond atomRefs2="a16 a36" order="S"/>
                  <bond atomRefs2="a16 a37" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a19 a41" order="S"/>
                  <bond atomRefs2="a19 a40" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">244.15809999999988</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C15H22O4/c1-8-9-6-11-14(2,7-10(9)19-13(8)17)12(16)4-5-15(11,3)18/h9-12,16,18H,1,4-7H2,2-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,15,16,14,13,9,8,17,11,12,6,10,18,5,7,3,4,2,1/CRV:1.3,8.3,13.3,17.1/rA:41OOOO1CCCCCCCCCCCCC3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s2s6;s5;s6;s3s5;s9;s1s8s11;s7;s10s13;s5;s7;s11;s1s4s17;s17;s6;s8;s8;s9;s9;s10;s11;s12;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;s2;s3;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-KIMIK2029</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000257281</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">16-Feb-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">117</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C15H22O4)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#pfreq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-2.39834"
                        y3="-1.3583"
                        z3="0.38464"/>
                  <atom elementType="O"
                        id="a2"
                        x3="2.10578"
                        y3="2.61436"
                        z3="-0.69254"/>
                  <atom elementType="O"
                        id="a3"
                        x3="2.51914"
                        y3="-1.7802"
                        z3="-1.4519"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-4.30256"
                        y3="-0.32126"
                        z3="1.24963"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.89207"
                        y3="-0.99582"
                        z3="0.21193"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.91429"
                        y3="0.47909"
                        z3="-0.33505"/>
                  <atom elementType="C"
                        id="a7"
                        x3="2.08365"
                        y3="1.39271"
                        z3="0.17116"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.14489"
                        y3="-1.78943"
                        z3="-0.64269"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.4698"
                        y3="1.14521"
                        z3="-0.19324"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.30106"
                        y3="-1.63216"
                        z3="0.00965"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.55013"
                        y3="0.40937"
                        z3="-1.03759"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.51418"
                        y3="-1.13302"
                        z3="-0.82839"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.43559"
                        y3="0.6509"
                        z3="0.00192"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.42839"
                        y3="-0.7671"
                        z3="0.6158"/>
                  <atom elementType="C"
                        id="a15"
                        x3="0.51221"
                        y3="-1.13036"
                        z3="1.71325"/>
                  <atom elementType="C"
                        id="a16"
                        x3="1.9293"
                        y3="1.99129"
                        z3="1.58063"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-2.94513"
                        y3="0.75141"
                        z3="-0.54247"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-3.34484"
                        y3="-0.30401"
                        z3="0.45471"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-3.74606"
                        y3="1.79973"
                        z3="-0.85062"/>
                  <atom elementType="H"
                        id="a20"
                        x3="1.11476"
                        y3="0.36219"
                        z3="-1.42591"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-0.29989"
                        y3="-2.79781"
                        z3="-0.21129"/>
                  <atom elementType="H"
                        id="a22"
                        x3="0.28688"
                        y3="-1.93884"
                        z3="-1.64953"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-0.4098"
                        y3="2.19728"
                        z3="-0.52748"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-0.78447"
                        y3="1.16729"
                        z3="0.8667"/>
                  <atom elementType="H"
                        id="a25"
                        x3="2.30479"
                        y3="-2.64083"
                        z3="0.47849"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-1.40798"
                        y3="0.6506"
                        z3="-2.10641"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-2.04571"
                        y3="-1.63424"
                        z3="-1.66096"/>
                  <atom elementType="H"
                        id="a28"
                        x3="4.24357"
                        y3="1.26484"
                        z3="0.44138"/>
                  <atom elementType="H"
                        id="a29"
                        x3="3.64535"
                        y3="0.55541"
                        z3="-1.0832"/>
                  <atom elementType="H"
                        id="a30"
                        x3="4.40629"
                        y3="-1.25822"
                        z3="0.43539"/>
                  <atom elementType="H"
                        id="a31"
                        x3="3.30914"
                        y3="-0.71813"
                        z3="1.7145"/>
                  <atom elementType="H"
                        id="a32"
                        x3="1.18647"
                        y3="-0.5749"
                        z3="2.38396"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-0.51705"
                        y3="-0.78812"
                        z3="1.90158"/>
                  <atom elementType="H"
                        id="a34"
                        x3="0.54546"
                        y3="-2.19591"
                        z3="2.00957"/>
                  <atom elementType="H"
                        id="a35"
                        x3="2.68654"
                        y3="2.78461"
                        z3="1.70458"/>
                  <atom elementType="H"
                        id="a36"
                        x3="0.93659"
                        y3="2.45043"
                        z3="1.71718"/>
                  <atom elementType="H"
                        id="a37"
                        x3="2.08059"
                        y3="1.24073"
                        z3="2.37286"/>
                  <atom elementType="H"
                        id="a38"
                        x3="2.27282"
                        y3="2.3233"
                        z3="-1.62702"/>
                  <atom elementType="H"
                        id="a39"
                        x3="3.3953"
                        y3="-2.21674"
                        z3="-1.5979"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-3.44914"
                        y3="2.56605"
                        z3="-1.57514"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-4.72498"
                        y3="1.90176"
                        z3="-0.36821"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a1 a18" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a2 a38" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a3 a39" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a25" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a17" order="S"/>
                  <bond atomRefs2="a11 a26" order="S"/>
                  <bond atomRefs2="a12 a27" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a29" order="S"/>
                  <bond atomRefs2="a13 a28" order="S"/>
                  <bond atomRefs2="a14 a30" order="S"/>
                  <bond atomRefs2="a14 a31" order="S"/>
                  <bond atomRefs2="a15 a34" order="S"/>
                  <bond atomRefs2="a15 a32" order="S"/>
                  <bond atomRefs2="a15 a33" order="S"/>
                  <bond atomRefs2="a16 a35" order="S"/>
                  <bond atomRefs2="a16 a36" order="S"/>
                  <bond atomRefs2="a16 a37" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a19 a41" order="S"/>
                  <bond atomRefs2="a19 a40" order="S"/>
               </bondArray>
               <formula concise="C15H22O4"/>
               <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/C15H22O4/c1-8-9-6-11-14(2,7-10(9)19-13(8)17)12(16)4-5-15(11,3)18/h9-12,16,18H,1,4-7H2,2-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,15,16,14,13,9,8,17,11,12,6,10,18,5,7,3,4,2,1/CRV:1.3,8.3,13.3,17.1/rA:41OOOO1CCCCCCCCCCCCC3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s2s6;s5;s6;s3s5;s9;s1s8s11;s7;s10s13;s5;s7;s11;s1s4s17;s17;s6;s8;s8;s9;s9;s10;s11;s12;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;s2;s3;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-16850.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=000257281-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">000257281</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="41">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="41">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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="41">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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="41">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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="41">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000077 0.000021 0.038667 0.007981</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">-1.355951e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">1607.5110230536</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">234</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">544</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">234</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">72</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">72</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-2.398335"
                                 y3="-1.358301"
                                 z3="0.384641">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="2.105776"
                                 y3="2.614361"
                                 z3="-0.692536">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.519141"
                                 y3="-1.780203"
                                 z3="-1.451902">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-4.302557"
                                 y3="-0.321263"
                                 z3="1.249634">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.892072"
                                 y3="-0.995817"
                                 z3="0.211925">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.914286"
                                 y3="0.479094"
                                 z3="-0.335046">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.08365"
                                 y3="1.392709"
                                 z3="0.171159">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.144887"
                                 y3="-1.789427"
                                 z3="-0.642692">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.469804"
                                 y3="1.145211"
                                 z3="-0.19324">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.301056"
                                 y3="-1.632159"
                                 z3="0.009648">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.550131"
                                 y3="0.40937"
                                 z3="-1.037587">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.514183"
                                 y3="-1.133021"
                                 z3="-0.828387">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.435594"
                                 y3="0.650901"
                                 z3="0.001915">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.428393"
                                 y3="-0.7671"
                                 z3="0.615801">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="0.51221"
                                 y3="-1.130356"
                                 z3="1.713249">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="1.929296"
                                 y3="1.991286"
                                 z3="1.580629">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-2.945133"
                                 y3="0.751408"
                                 z3="-0.542465">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.344842"
                                 y3="-0.30401"
                                 z3="0.454708">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-3.746058"
                                 y3="1.79973"
                                 z3="-0.850617">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="1.114762"
                                 y3="0.362192"
                                 z3="-1.425913">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-0.299885"
                                 y3="-2.797808"
                                 z3="-0.211286">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="0.286881"
                                 y3="-1.938841"
                                 z3="-1.649527">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-0.4098"
                                 y3="2.197284"
                                 z3="-0.527482">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-0.784465"
                                 y3="1.16729"
                                 z3="0.866695">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="2.304787"
                                 y3="-2.640826"
                                 z3="0.478492">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-1.407976"
                                 y3="0.650602"
                                 z3="-2.106409">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-2.045713"
                                 y3="-1.634235"
                                 z3="-1.660959">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.243572"
                                 y3="1.264844"
                                 z3="0.441384">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="3.645353"
                                 y3="0.555412"
                                 z3="-1.083204">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="4.406292"
                                 y3="-1.258222"
                                 z3="0.435387">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="3.309143"
                                 y3="-0.718131"
                                 z3="1.714501">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="1.186473"
                                 y3="-0.574897"
                                 z3="2.383956">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-0.517049"
                                 y3="-0.788117"
                                 z3="1.901582">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="0.545462"
                                 y3="-2.195906"
                                 z3="2.009573">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="2.686535"
                                 y3="2.784614"
                                 z3="1.704584">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="0.936589"
                                 y3="2.450425"
                                 z3="1.717182">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="2.080594"
                                 y3="1.240731"
                                 z3="2.372861">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="2.272821"
                                 y3="2.323303"
                                 z3="-1.627016">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="3.395299"
                                 y3="-2.216738"
                                 z3="-1.597895">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-3.449138"
                                 y3="2.566052"
                                 z3="-1.57514">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-4.724979"
                                 y3="1.901757"
                                 z3="-0.368205">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a38" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a39" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                           <bond atomRefs2="a12 a27" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                           <bond atomRefs2="a13 a28" order="S"/>
                           <bond atomRefs2="a14 a30" order="S"/>
                           <bond atomRefs2="a14 a31" order="S"/>
                           <bond atomRefs2="a15 a34" order="S"/>
                           <bond atomRefs2="a15 a32" order="S"/>
                           <bond atomRefs2="a15 a33" order="S"/>
                           <bond atomRefs2="a16 a35" order="S"/>
                           <bond atomRefs2="a16 a36" order="S"/>
                           <bond atomRefs2="a16 a37" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a19 a41" order="S"/>
                           <bond atomRefs2="a19 a40" order="S"/>
                        </bondArray>
                        <formula concise="C15H22O4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">244.15809999999988</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H22O4/c1-8-9-6-11-14(2,7-10(9)19-13(8)17)12(16)4-5-15(11,3)18/h9-12,16,18H,1,4-7H2,2-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,15,16,14,13,9,8,17,11,12,6,10,18,5,7,3,4,2,1/CRV:1.3,8.3,13.3,17.1/rA:41OOOO1CCCCCCCCCCCCC3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s2s6;s5;s6;s3s5;s9;s1s8s11;s7;s10s13;s5;s7;s11;s1s4s17;s17;s6;s8;s8;s9;s9;s10;s11;s12;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;s2;s3;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="861">0.000000 6.101587 0.000000 5.266162 4.478806 0.000000 2.334464 7.311405 7.480800 0.000000 3.314816 3.914654 2.455796 5.340041 0.000000 3.855830 2.471197 2.987867 5.510647 1.573224 0.000000 5.263252 1.496293 3.590453 6.699586 2.669565 1.567912 0.000000 2.513824 4.945838 2.784233 4.798190 1.560600 2.522436 3.969222 0.000000 3.212593 3.006877 4.367616 4.349992 2.569604 1.542571 2.591171 2.986583 0.000000 4.722276 4.308611 1.485128 6.845708 1.559193 2.549379 3.036968 2.536320 3.928436 0.000000 2.422157 4.283305 4.639489 3.652541 3.082237 2.563548 3.953781 2.639197 1.556114 4.482877 0.000000 1.517865 5.212047 4.132229 3.571016 2.625098 2.956309 4.508082 1.529811 2.585436 3.937955 1.556929 0.000000 6.182079 2.471002 2.977203 7.898157 3.037316 2.549520 1.551346 4.380703 3.941391 2.549431 5.098662 5.326544 0.000000 5.861204 3.859448 2.475583 7.769691 2.578440 2.962743 2.582792 3.923938 4.416721 1.544875 5.376195 5.162232 1.545197 0.000000 3.207558 4.727596 3.803716 4.904238 1.554468 2.635812 3.348630 2.533103 3.126861 2.520721 3.767108 3.250568 3.827233 3.136952 0.000000 5.601652 2.363609 4.875273 6.655331 3.445572 2.643252 1.539066 4.851720 3.101312 3.966805 4.632918 5.236621 2.560840 3.284338 3.430797 0.000000 2.368414 5.385610 6.090519 2.490952 4.283228 3.874570 5.119491 3.782495 2.530670 5.788672 1.519265 2.383368 6.404696 6.653516 4.536794 5.459385 0.000000 1.418561 6.288266 6.340395 1.244758 4.299881 4.401947 5.694540 3.694653 3.284193 5.817063 2.440664 2.384304 6.862302 6.790958 4.140486 5.861110 1.505997 0.000000 3.649024 5.910379 7.240869 3.036339 5.518725 4.871211 5.932553 5.088587 3.405052 7.006105 2.605792 3.685483 7.322755 7.759623 5.769892 6.177159 1.354776 2.508101 0.000000 4.310459 2.567531 2.561799 6.080543 2.139227 1.115279 2.133389 2.613353 2.154867 2.728656 2.693451 3.082864 2.740129 3.285846 3.527762 3.515211 4.173094 4.885553 5.101475 0.000000 2.613580 5.942254 3.243695 4.928382 2.201600 3.496801 4.836108 1.107686 3.946720 2.858749 3.540039 2.151011 5.088502 4.325264 2.672776 5.578138 4.438913 3.991784 5.781194 3.669080 0.000000 3.418370 4.995584 2.246599 5.664330 2.172684 2.822748 4.200298 1.105651 3.493526 2.627511 3.043547 2.137159 4.398684 4.046453 3.465932 5.345777 4.348441 4.504430 5.556957 2.455635 1.775009 0.000000 4.174736 2.555253 5.025301 4.965358 3.526682 2.177708 2.711592 3.997164 1.105521 4.722487 2.181100 3.521525 4.178351 4.982609 4.116329 3.155620 2.918680 3.979402 3.375364 2.549320 5.006297 4.341875 0.000000 3.035714 3.588692 4.997741 3.839193 2.813989 2.191700 2.959843 3.380752 1.105876 4.253456 2.187916 2.949105 4.338594 4.642519 2.770776 2.924580 2.612887 2.981608 3.481404 3.084039 4.137495 4.138503 1.773412 0.000000 4.875760 5.387755 2.124392 7.045000 2.184691 3.511301 4.051266 2.825391 4.741693 1.112312 5.144180 4.308821 3.513021 2.189108 2.649430 4.776208 6.333345 6.113884 7.622191 3.749805 2.699028 3.015492 5.638109 4.918936 0.000000 3.349900 4.266361 4.664702 4.537196 3.657265 2.925755 4.234323 3.113134 2.187469 4.842067 1.104890 2.196800 5.282537 5.728069 4.631276 5.150638 2.195207 3.349933 2.892082 2.628776 4.087895 3.128338 2.425199 3.081409 5.594624 0.000000 2.094030 6.018577 4.571969 3.910088 3.542013 3.871150 5.437893 2.161965 3.516107 4.656751 2.193289 1.107662 6.166987 5.991777 4.264053 6.281162 2.784112 2.816608 3.916624 3.745607 2.550170 2.352426 4.317583 3.978483 4.951497 2.413631 0.000000 7.141361 2.770766 3.978757 8.729566 4.049172 3.507762 2.180512 5.455489 4.757412 3.514597 6.040380 6.365047 1.105842 2.196300 4.612774 2.679827 7.273861 7.748904 8.111076 3.753802 6.129773 5.503718 4.843761 5.046936 4.360564 6.229650 7.237376 0.000000 6.507152 2.600421 2.619044 8.329464 3.415293 2.832718 2.171039 4.478643 4.251402 2.790507 5.197736 5.434754 1.109324 2.163961 4.525323 3.478878 6.615536 7.208787 7.499025 2.560991 5.250641 4.221535 4.410083 4.878503 3.801572 5.156757 6.125079 1.784805 0.000000 6.805552 4.643434 2.719497 8.796871 3.531081 3.975668 3.534391 4.707193 5.472474 2.180161 6.358419 6.055149 2.185155 1.109070 4.100385 4.243394 7.683636 7.809672 8.801459 4.113921 4.993657 4.666868 6.005196 5.745702 2.515904 6.626466 6.794440 2.528315 2.484837 0.000000 5.895223 4.283389 3.431939 7.636202 2.859559 3.371844 2.887799 4.316753 4.625144 2.181332 5.697174 5.468353 2.196176 1.106237 2.827148 3.043491 6.809509 6.784843 7.918037 3.980528 4.588986 4.684110 5.230360 4.585980 2.496639 6.222861 6.395894 2.534990 3.092265 1.769623 0.000000 4.178736 4.525626 4.235867 5.610746 2.231942 2.928815 3.094006 3.522528 3.513398 2.827974 4.490517 4.233697 3.497892 2.861734 1.101369 2.789698 5.233851 4.932362 6.358552 3.924077 3.726376 4.351850 4.325453 3.036757 3.024811 5.328826 5.284937 4.062522 4.398282 3.825061 2.230339 0.000000 2.483034 5.018517 4.631257 3.869504 2.209910 2.942286 3.809725 2.759430 2.851012 3.497647 3.337656 2.926767 4.615506 4.149721 1.100896 3.716544 3.773473 3.213132 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3.737566 4.332509 5.237929 3.958379 3.107990 3.554606 4.671923 1.781615 0.000000 5.546962 3.359189 4.893585 6.666789 3.329321 3.045181 2.206943 4.819563 3.619189 3.726510 5.050196 5.367039 2.793798 2.989182 2.918385 1.101751 5.830651 5.958262 6.682302 4.016883 5.352971 5.432006 3.940691 3.237668 4.324972 5.708085 6.446979 2.899941 3.855194 3.925232 2.404145 2.023878 3.329576 3.781413 1.788109 1.789419 0.000000 6.278588 0.992911 4.114620 7.648820 4.037912 2.629812 2.033525 4.871217 3.311436 4.280788 4.315730 5.188967 2.608138 3.989507 5.117117 3.243028 5.556451 6.541749 6.091291 2.286373 5.903294 4.702163 2.901950 4.111199 5.392287 4.071365 5.857730 3.046715 2.303262 4.651078 4.635733 5.066321 5.469489 6.052421 3.388735 3.603517 4.148244 0.000000 6.183329 5.081541 0.989712 8.423671 3.321482 3.875271 4.228248 3.691602 5.311758 2.030590 5.627403 5.086217 3.283956 2.646317 4.522842 5.473540 7.079894 7.300768 8.227358 3.446927 3.989325 3.121243 5.925213 5.915765 2.383369 5.617088 5.472467 4.123062 2.830592 2.464771 3.636649 4.840423 5.440015 4.597372 6.035084 6.230361 5.426734 4.676834 0.000000 4.510596 5.624802 7.384137 4.128469 5.892929 4.993265 5.919294 5.545965 3.578389 7.293919 2.923434 4.240853 7.318090 7.950507 6.337919 6.262331 2.147876 3.516876 1.095602 5.070350 6.367801 5.852985 3.235916 3.875510 8.027243 2.849129 4.429377 8.058368 7.390296 8.965214 8.202558 6.857761 5.651123 7.175182 6.960664 5.485194 6.922508 5.727341 8.349965 0.000000 4.075295 6.875479 8.198079 2.781665 6.346948 5.816045 6.848903 5.888754 4.325447 7.873786 3.571407 4.441943 8.264175 8.635308 6.399555 6.934360 2.126387 2.728987 1.096092 6.131197 6.456934 6.442881 4.328218 4.194290 8.412465 3.948323 4.620922 9.027513 8.508015 9.695944 8.703367 6.975204 5.485803 7.086764 7.746382 6.058319 7.366561 7.122606 9.187658 1.877698 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C15H22O4</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-2.477419"
                                 y3="-1.379006"
                                 z3="0.403872">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.997556"
                                 y3="2.617704"
                                 z3="-0.705305">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.42449"
                                 y3="-1.772903"
                                 z3="-1.4799">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-4.378288"
                                 y3="-0.353216"
                                 z3="1.289409">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.80947"
                                 y3="-1.00048"
                                 z3="0.201173">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.819574"
                                 y3="0.475907"
                                 z3="-0.342161">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.989326"
                                 y3="1.393767"
                                 z3="0.155393">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.23173"
                                 y3="-1.796822"
                                 z3="-0.64571">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.566248"
                                 y3="1.135088"
                                 z3="-0.185627">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.219475"
                                 y3="-1.629615"
                                 z3="-0.015986">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.65099"
                                 y3="0.396282"
                                 z3="-1.021684">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.605796"
                                 y3="-1.146448"
                                 z3="-0.816826">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.343103"
                                 y3="0.658813"
                                 z3="-0.028472">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.348372"
                                 y3="-0.760763"
                                 z3="0.581781">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="0.444394"
                                 y3="-1.140639"
                                 z3="1.705648">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="1.845422"
                                 y3="1.988017"
                                 z3="1.567797">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.042868"
                                 y3="0.730438"
                                 z3="-0.512587">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.428189"
                                 y3="-0.329398"
                                 z3="0.485563">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-3.851597"
                                 y3="1.77573"
                                 z3="-0.810481">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="1.010323"
                                 y3="0.362734"
                                 z3="-1.435164">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-0.377901"
                                 y3="-2.807022"
                                 z3="-0.215479">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="0.191242"
                                 y3="-1.941624"
                                 z3="-1.656943">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-0.514358"
                                 y3="2.188281"
                                 z3="-0.517693">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-0.87102"
                                 y3="1.152977"
                                 z3="0.877273">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="2.232378"
                                 y3="-2.639443"
                                 z3="0.450189">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-1.520041"
                                 y3="0.640905"
                                 z3="-2.091167">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-2.142767"
                                 y3="-1.648057"
                                 z3="-1.64566">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.152275"
                                 y3="1.275462"
                                 z3="0.404971">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="3.543088"
                                 y3="0.567082"
                                 z3="-1.115758">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="4.326836"
                                 y3="-1.246781"
                                 z3="0.390912">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="3.239239"
                                 y3="-0.715157"
                                 z3="1.681677">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="1.122311"
                                 y3="-0.583697"
                                 z3="2.371424">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-0.58465"
                                 y3="-0.803767"
                                 z3="1.904534">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="0.485462"
                                 y3="-2.20677"
                                 z3="1.998887">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="2.600042"
                                 y3="2.784609"
                                 z3="1.686682">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="0.851888"
                                 y3="2.442093"
                                 z3="1.714864">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="2.00771"
                                 y3="1.236174"
                                 z3="2.356626">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="2.15717"
                                 y3="2.329821"
                                 z3="-1.642065">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="3.301285"
                                 y3="-2.204904"
                                 z3="-1.635252">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-3.565129"
                                 y3="2.545293"
                                 z3="-1.535777">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-4.826404"
                                 y3="1.871885"
                                 z3="-0.318626">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a38" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a39" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                           <bond atomRefs2="a12 a27" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                           <bond atomRefs2="a13 a28" order="S"/>
                           <bond atomRefs2="a14 a30" order="S"/>
                           <bond atomRefs2="a14 a31" order="S"/>
                           <bond atomRefs2="a15 a34" order="S"/>
                           <bond atomRefs2="a15 a32" order="S"/>
                           <bond atomRefs2="a15 a33" order="S"/>
                           <bond atomRefs2="a16 a35" order="S"/>
                           <bond atomRefs2="a16 a36" order="S"/>
                           <bond atomRefs2="a16 a37" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a19 a41" order="S"/>
                           <bond atomRefs2="a19 a40" order="S"/>
                        </bondArray>
                        <formula concise="C15H22O4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">244.15809999999988</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H22O4/c1-8-9-6-11-14(2,7-10(9)19-13(8)17)12(16)4-5-15(11,3)18/h9-12,16,18H,1,4-7H2,2-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,15,16,14,13,9,8,17,11,12,6,10,18,5,7,3,4,2,1/CRV:1.3,8.3,13.3,17.1/rA:41OOOO1CCCCCCCCCCCCC3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s2s6;s5;s6;s3s5;s9;s1s8s11;s7;s10s13;s5;s7;s11;s1s4s17;s17;s6;s8;s8;s9;s9;s10;s11;s12;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;s2;s3;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.6638976 0.2707470 0.2337049</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= 12561 NPrTT= 63300 LenC2= 11654 LenP2D= 38360.</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= 234 RedAO= T EigKep= 1.11D-03 NBF= 234</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234</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= 229 229 229 229 229 MxSgAt= 41 MxSgA2= 41.</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">-884.107935296370</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-884.087417127654</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.020518168716</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-884.373474143549</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.286057015895</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-884.316456336043</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.057017807505</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-884.513517153809</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.197060817765</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-884.544333475135</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.030816321327</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-884.545460246347</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001126771212</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-884.545574583922</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000114337574</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-884.545586961512</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000012377590</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-884.545590033578</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003072066</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-884.545648699597</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000058666019</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-884.545649325540</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000625942</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-884.545649080859</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000244681</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-884.545649401820</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000320961</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-884.545649416071</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000014251</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-884.545649417584</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001513</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-884.545649417756</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000172</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-884.545649417774</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000018</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-884.545649417760</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000015</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">-884.545649418</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">8.802005473206e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.279639570136e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.907382350344e+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=384676180.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      186100 IEndB=      186100 NGot=   939524096 MDV=   561336737</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   561336737 LenY=   561281540</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=  27495 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=    41.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     42 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=11111111111111111111111111111111111111111</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= 939523448 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=384502040.</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= 27495 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 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">123 vectors produced by pass 0 Test12= 1.17D-14 1.00D-09 XBig12= 1.99D+02 6.06D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 123 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">123 vectors produced by pass 1 Test12= 1.17D-14 1.00D-09 XBig12= 5.82D+01 2.01D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">123 vectors produced by pass 2 Test12= 1.17D-14 1.00D-09 XBig12= 1.37D-01 3.98D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">123 vectors produced by pass 3 Test12= 1.17D-14 1.00D-09 XBig12= 4.74D-05 1.01D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">65 vectors produced by pass 4 Test12= 1.17D-14 1.00D-09 XBig12= 6.77D-09 9.04D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">5 vectors produced by pass 5 Test12= 1.17D-14 1.00D-09 XBig12= 8.76D-13 7.79D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 1.17D-14 1.00D-09 XBig12= 6.94D-16 2.32D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 8.88D-15</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 564 with 126 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 166.17 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">196.009 -16.583 161.179 -4.083 -6.645 141.336</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">294.103 -37.455 285.454 -21.487 -21.451 265.220</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">PT4229.700S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-02-16T11:30:43.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="72">-18.79637 -18.77022 -18.75520 -18.75437 -10.02070 -9.96626 -9.96055 -9.95893 -9.93299 -9.92682 -9.92334 -9.91676 -9.90843 -9.90699 -9.89946 -9.89922 -9.89891 -9.88355 -9.88273 -0.99561 -0.93694 -0.93145 -0.92269 -0.78158 -0.75457 -0.72468 -0.70021 -0.68201 -0.66558 -0.63119 -0.61375 -0.59706 -0.57417 -0.55579 -0.52901 -0.51404 -0.49076 -0.47543 -0.46145 -0.45062 -0.44615 -0.43044 -0.42695 -0.41911 -0.40696 -0.38814 -0.38555 -0.37862 -0.37178 -0.36698 -0.35827 -0.35717 -0.35397 -0.34249 -0.33873 -0.33347 -0.32628 -0.32226 -0.31792 -0.31480 -0.30886 -0.29768 -0.29151 -0.28677 -0.28189 -0.27003 -0.25577 -0.24607 -0.24100 -0.22980 -0.22031 -0.21577</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="162">-0.08787 0.01921 0.02576 0.04334 0.05191 0.06770 0.07519 0.08487 0.08831 0.09278 0.09413 0.10558 0.11504 0.11962 0.12441 0.12638 0.13088 0.13426 0.14062 0.14490 0.14857 0.15153 0.15830 0.15858 0.16519 0.17049 0.17907 0.18144 0.18585 0.18856 0.20083 0.20342 0.20989 0.21532 0.21759 0.22527 0.22621 0.22865 0.23917 0.24522 0.24864 0.25442 0.26486 0.27986 0.28676 0.29166 0.29730 0.31186 0.31908 0.32110 0.32578 0.32683 0.34757 0.35268 0.36499 0.36848 0.37826 0.38099 0.38944 0.39496 0.39926 0.40926 0.42138 0.42489 0.43346 0.44980 0.45829 0.45978 0.46636 0.47201 0.48395 0.49564 0.49989 0.51419 0.52203 0.52569 0.53447 0.54834 0.55485 0.57328 0.58154 0.60382 0.61183 0.61599 0.63218 0.65138 0.68149 0.71459 0.72374 0.75775 0.77521 0.78757 0.79846 0.80679 0.81554 0.82840 0.84348 0.86672 0.86953 0.87615 0.89141 0.89905 0.91413 0.93656 0.94701 0.95613 0.97083 0.98060 0.99087 1.00099 1.02305 1.02516 1.04865 1.06165 1.08814 1.10037 1.11134 1.11568 1.12775 1.13361 1.14547 1.14960 1.17568 1.18450 1.19012 1.21153 1.21410 1.23099 1.24680 1.27438 1.28487 1.33696 1.35186 1.35966 1.41517 1.43172 1.46056 1.51013 1.54581 1.68937 1.74086 1.78135 1.81409 22.37012 22.46173 22.52687 22.55592 22.56625 22.60232 22.63262 22.64162 22.66665 22.68246 22.68972 22.69202 22.70989 22.73064 22.73548 41.51524 41.53184 41.55764 41.56611</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="41">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="41">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</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="41">-0.228664 -0.447005 -0.485339 -0.207181 0.354743 -0.112330 0.252927 -0.549566 -0.560633 -0.146112 -0.300585 -0.100665 -0.436523 -0.507279 -0.793112 -0.771214 0.382023 0.082326 -0.722579 0.215616 0.225092 0.272765 0.253213 0.236151 0.212096 0.259885 0.236114 0.219161 0.193301 0.206707 0.225091 0.212493 0.264773 0.214467 0.240380 0.247093 0.206602 0.318282 0.342814 0.236451 0.258220</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">-0.228664 -0.128723 -0.142526 -0.207181 0.354743 0.103287 0.252927 -0.051709 -0.071268 0.065984 -0.040700 0.135449 -0.024062 -0.075481 -0.101379 -0.077139 0.382023 0.082326 -0.227907</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">2.07816793e+00 -2.40399234e-01 -1.21240791e+00</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.96008547e+02 -1.65828409e+01 1.61179264e+02 -4.08311242e+00 -6.64529528e+00 1.41336306e+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">-11.7163 -6.0731 -0.0005 -0.0002 0.0002 7.3573 51.1548 64.0571 97.2583</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="117">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="117">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="117">50.8234 63.9755 97.2497 103.2467 114.9821 132.9154 169.4886 197.1682 201.2247 215.6695 242.6426 249.9709 268.3860 279.6657 284.3995 302.4316 323.8616 347.8641 351.8101 357.2011 382.9862 420.0816 430.9922 452.8726 471.9681 489.1363 502.6866 525.4100 546.2006 600.4061 606.8430 649.3730 676.1410 699.7603 726.8216 743.7560 776.1558 788.5749 820.3297 837.0141 856.1567 870.3408 875.9730 907.8840 921.4676 936.2596 942.4204 946.7377 974.7483 986.7189 992.1612 1019.2206 1034.7209 1045.2258 1061.8687 1068.2628 1089.5005 1101.6385 1119.3541 1127.1583 1132.6094 1162.1624 1174.9124 1181.4496 1192.2150 1210.4556 1222.1981 1235.4365 1254.3143 1274.8526 1285.3040 1296.1234 1308.9811 1313.3673 1320.0516 1323.2423 1337.0522 1342.7273 1353.4720 1365.4893 1374.9700 1378.8860 1403.7441 1407.1357 1422.1774 1449.6054 1451.9698 1457.5812 1463.5683 1469.1217 1482.0736 1486.0833 1493.2882 1675.7646 1683.4551 2923.1886 2942.8727 2974.0197 2984.4125 2985.9873 2994.6507 2998.5213 3002.0434 3006.2535 3026.6482 3033.4820 3048.9535 3052.3434 3060.3916 3081.4827 3096.6023 3098.1696 3109.9806 3118.1517 3205.6472 3530.6613 3573.9256</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="117">3.6862 4.2839 2.2451 1.7112 3.2319 3.2452 4.1071 1.5173 3.0809 6.3007 2.5671 1.1463 2.9564 2.6164 3.1678 3.0401 2.6729 2.1502 1.2015 2.2992 3.2583 3.9224 2.5461 3.5421 3.0037 3.3046 3.1911 3.8055 3.1212 4.1214 5.8132 3.2327 2.5383 2.4291 3.2886 2.9131 2.8085 2.5131 3.3566 3.3699 3.3049 2.2719 2.3252 2.1949 2.0939 1.8693 2.4991 1.9061 1.8361 1.4210 1.9112 2.1278 2.0651 3.7056 2.2085 1.7478 2.1579 1.7611 1.9941 1.6724 1.6927 1.6517 1.5246 2.0987 1.7613 1.4557 1.3884 1.6982 2.4361 1.5976 1.5528 1.3326 1.4787 1.4615 1.5491 1.5878 1.4476 1.4570 1.4517 1.4044 1.4075 1.2711 1.4715 1.2021 1.1716 1.0719 1.0989 1.0659 1.0792 1.0730 1.0620 1.0592 1.0582 7.8128 9.4942 1.0812 1.0834 1.0624 1.0653 1.0668 1.0457 1.0636 1.0722 1.0380 1.0869 1.0969 1.1000 1.0989 1.1011 1.0926 1.0617 1.0988 1.0991 1.0979 1.1155 1.0654 1.0662</array>
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               <property dictRef="cml:molmass">
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               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C15H22O4/c1-8-9-6-11-14(2,7-10(9)19-13(8)17)12(16)4-5-15(11,3)18/h9-12,16,18H,1,4-7H2,2-3H3">
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               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
