<?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-KIMIK2065</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000288362</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">14-Apr-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#popt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInputnosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="3.6061"
                        y3="0.0544"
                        z3="2.06628"/>
                  <atom elementType="O"
                        id="a2"
                        x3="4.46928"
                        y3="1.36352"
                        z3="0.48465"/>
                  <atom elementType="C"
                        id="a3"
                        x3="0.69055"
                        y3="0.58761"
                        z3="0.08604"/>
                  <atom elementType="C"
                        id="a4"
                        x3="1.53246"
                        y3="-0.71742"
                        z3="0.27235"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.78706"
                        y3="0.32345"
                        z3="0.54908"/>
                  <atom elementType="C"
                        id="a6"
                        x3="3.0136"
                        y3="-0.54895"
                        z3="-0.18677"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.77635"
                        y3="1.02231"
                        z3="-1.39589"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.34368"
                        y3="-1.02352"
                        z3="0.15841"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.7291"
                        y3="1.4584"
                        z3="0.09532"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.89981"
                        y3="-1.89699"
                        z3="-0.49903"/>
                  <atom elementType="C"
                        id="a11"
                        x3="3.09121"
                        y3="-0.01679"
                        z3="-1.6345"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.73818"
                        y3="-0.10594"
                        z3="0.00037"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.22535"
                        y3="1.22718"
                        z3="-1.85309"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.80233"
                        y3="-1.25988"
                        z3="0.45203"/>
                  <atom elementType="C"
                        id="a15"
                        x3="1.2221"
                        y3="1.72076"
                        z3="0.9904"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.17421"
                        y3="1.22798"
                        z3="0.54314"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-0.57519"
                        y3="-2.01817"
                        z3="-0.3027"/>
                  <atom elementType="C"
                        id="a18"
                        x3="3.80661"
                        y3="-1.86437"
                        z3="-0.0722"/>
                  <atom elementType="C"
                        id="a19"
                        x3="3.76176"
                        y3="0.4168"
                        z3="0.74034"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-5.1434"
                        y3="-0.37295"
                        z3="0.61013"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-3.82234"
                        y3="-0.08741"
                        z3="-1.53465"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-6.19523"
                        y3="0.67132"
                        z3="0.24708"/>
                  <atom elementType="H"
                        id="a23"
                        x3="1.53647"
                        y3="-0.97236"
                        z3="1.36115"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-0.77405"
                        y3="0.3225"
                        z3="1.67409"/>
                  <atom elementType="H"
                        id="a25"
                        x3="0.21363"
                        y3="1.96173"
                        z3="-1.55266"/>
                  <atom elementType="H"
                        id="a26"
                        x3="0.27885"
                        y3="0.26136"
                        z3="-2.02744"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-1.70142"
                        y3="1.55627"
                        z3="-1.00802"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-1.36256"
                        y3="2.42344"
                        z3="0.49802"/>
                  <atom elementType="H"
                        id="a29"
                        x3="1.38396"
                        y3="-2.8437"
                        z3="-0.1811"/>
                  <atom elementType="H"
                        id="a30"
                        x3="1.10686"
                        y3="-1.79645"
                        z3="-1.58707"/>
                  <atom elementType="H"
                        id="a31"
                        x3="2.77178"
                        y3="-0.82019"
                        z3="-2.32734"/>
                  <atom elementType="H"
                        id="a32"
                        x3="4.14353"
                        y3="0.21511"
                        z3="-1.89477"/>
                  <atom elementType="H"
                        id="a33"
                        x3="2.67436"
                        y3="2.08593"
                        z3="-1.30822"/>
                  <atom elementType="H"
                        id="a34"
                        x3="2.24337"
                        y3="1.50766"
                        z3="-2.92318"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-3.14407"
                        y3="-2.2064"
                        z3="-0.01075"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-2.90475"
                        y3="-1.41273"
                        z3="1.5471"/>
                  <atom elementType="H"
                        id="a37"
                        x3="2.10293"
                        y3="2.21625"
                        z3="0.56216"/>
                  <atom elementType="H"
                        id="a38"
                        x3="0.47361"
                        y3="2.51199"
                        z3="1.12171"/>
                  <atom elementType="H"
                        id="a39"
                        x3="1.49013"
                        y3="1.35557"
                        z3="1.98743"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-3.23408"
                        y3="1.23335"
                        z3="1.64754"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-3.80595"
                        y3="2.06946"
                        z3="0.20246"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-0.98854"
                        y3="-2.99015"
                        z3="-0.56309"/>
                  <atom elementType="H"
                        id="a43"
                        x3="3.74192"
                        y3="-2.27922"
                        z3="0.94316"/>
                  <atom elementType="H"
                        id="a44"
                        x3="3.43343"
                        y3="-2.62715"
                        z3="-0.76436"/>
                  <atom elementType="H"
                        id="a45"
                        x3="4.8692"
                        y3="-1.72087"
                        z3="-0.30334"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-5.05833"
                        y3="-0.43446"
                        z3="1.71257"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-5.49498"
                        y3="-1.37063"
                        z3="0.28175"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-2.82162"
                        y3="-0.07234"
                        z3="-1.98299"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-4.33747"
                        y3="-0.97262"
                        z3="-1.91963"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-4.36064"
                        y3="0.79306"
                        z3="-1.89788"/>
                  <atom elementType="H"
                        id="a51"
                        x3="-5.90759"
                        y3="1.67362"
                        z3="0.58407"/>
                  <atom elementType="H"
                        id="a52"
                        x3="-6.35792"
                        y3="0.72292"
                        z3="-0.83569"/>
                  <atom elementType="H"
                        id="a53"
                        x3="-7.15904"
                        y3="0.4335"
                        z3="0.7116"/>
                  <atom elementType="H"
                        id="a54"
                        x3="4.11291"
                        y3="0.64516"
                        z3="2.68138"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a19" order="S"/>
                  <bond atomRefs2="a1 a54" order="S"/>
                  <bond atomRefs2="a2 a19" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a23" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a24" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a26" order="S"/>
                  <bond atomRefs2="a7 a25" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a9 a16" order="S"/>
                  <bond atomRefs2="a9 a28" order="S"/>
                  <bond atomRefs2="a9 a27" order="S"/>
                  <bond atomRefs2="a10 a17" order="S"/>
                  <bond atomRefs2="a10 a30" order="S"/>
                  <bond atomRefs2="a10 a29" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a32" order="S"/>
                  <bond atomRefs2="a11 a31" order="S"/>
                  <bond atomRefs2="a12 a20" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a21" order="S"/>
                  <bond atomRefs2="a13 a33" order="S"/>
                  <bond atomRefs2="a13 a34" order="S"/>
                  <bond atomRefs2="a14 a36" order="S"/>
                  <bond atomRefs2="a14 a35" order="S"/>
                  <bond atomRefs2="a15 a37" order="S"/>
                  <bond atomRefs2="a15 a38" order="S"/>
                  <bond atomRefs2="a15 a39" order="S"/>
                  <bond atomRefs2="a16 a40" order="S"/>
                  <bond atomRefs2="a16 a41" order="S"/>
                  <bond atomRefs2="a17 a42" order="S"/>
                  <bond atomRefs2="a18 a43" order="S"/>
                  <bond atomRefs2="a18 a45" order="S"/>
                  <bond atomRefs2="a18 a44" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a47" order="S"/>
                  <bond atomRefs2="a20 a46" order="S"/>
                  <bond atomRefs2="a21 a48" order="S"/>
                  <bond atomRefs2="a21 a49" order="S"/>
                  <bond atomRefs2="a21 a50" order="S"/>
                  <bond atomRefs2="a22 a52" order="S"/>
                  <bond atomRefs2="a22 a53" order="S"/>
                  <bond atomRefs2="a22 a51" order="S"/>
               </bondArray>
               <formula concise="C20H32O2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">272.21279999999985</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/C20H32O2/c1-5-18(2)12-9-15-14(13-18)7-8-16-19(15,3)10-6-11-20(16,4)17(21)22/h7,15-16,21H,5-6,8-13H2,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,21,15,18,20,13,17,10,9,7,11,16,14,8,5,4,19,12,3,6,1,2/CRV:7.3,14.3,17.3,22.1/rA:54OO1CCCCCC3CCCCCCCCC3CC3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s3;s5;s5;s4;s6;;s7s11;s8s12;s3;s9s12;s8s10;s6;s1s2s6;s12;s12;s20;s4;s5;s7;s7;s9;s9;s10;s10;s11;s11;s13;s13;s14;s14;s15;s15;s15;s16;s16;s17;s18;s18;s18;s20;s20;s21;s21;s21;s22;s22;s22;s1;/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-19416.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=000288362.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000288362</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="54">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="54">16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="54">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 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="54">0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="54">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="56">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="56">1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 13 13 14 14 15 15 15 16 16 17 18 18 18 20 20 20 21 21 21 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="56">19 54 19 4 5 7 15 6 10 23 8 9 24 11 18 19 13 25 26 14 17 16 27 28 17 29 30 13 31 32 14 16 20 21 33 34 35 36 37 38 39 40 41 42 43 44 45 22 46 47 48 49 50 51 52 53</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="56">1.3834 0.9921 1.2092 1.5642 1.5708 1.5468 1.5442 1.5598 1.5449 1.1183 1.5089 1.5432 1.1251 1.5444 1.5402 1.5336 1.5332 1.1062 1.107 1.5066 1.3389 1.5304 1.108 1.1081 1.4929 1.1098 1.1121 1.5313 1.1079 1.1086 1.5529 1.5466 1.5549 1.5374 1.1117 1.1064 1.1076 1.1104 1.0976 1.0971 1.0951 1.106 1.106 1.0878 1.0987 1.0955 1.0969 1.526 1.1074 1.1076 1.0967 1.0942 1.094 1.0959 1.0961 1.096</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="56">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="112">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="112">19 4 4 4 5 5 7 3 3 3 6 6 10 3 3 3 8 8 9 4 4 4 11 11 18 3 3 3 13 13 25 5 5 14 5 5 5 16 16 27 4 4 4 17 17 29 6 6 6 13 13 31 14 14 14 16 16 20 7 7 7 11 11 33 8 8 8 12 12 35 3 3 3 37 37 38 9 9 9 12 12 40 8 8 10 6 6 6 43 43 44 1 1 2 12 12 12 22 22 46 12 12 12 48 48 49 20 20 20 51 51 52</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="112">1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 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 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="112">54 5 7 15 7 15 15 6 10 23 10 23 23 8 9 24 9 24 24 11 18 19 18 19 19 13 25 26 25 26 26 14 17 17 16 27 28 27 28 28 17 29 30 29 30 30 13 31 32 31 32 32 16 20 21 20 21 21 11 33 34 33 34 34 12 35 36 35 36 36 37 38 39 38 39 39 12 40 41 40 41 41 10 42 42 43 44 45 44 45 45 2 6 6 22 46 47 46 47 47 48 49 50 49 50 50 51 52 53 52 53 53</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="112">112.3833 109.3228 108.5869 110.9294 112.4488 105.9363 109.6202 112.7016 110.9255 107.9456 108.9269 107.9272 108.2735 114.885 111.3383 106.4999 110.8061 105.2126 107.5598 111.1529 112.0099 110.6907 109.7635 108.977 103.9848 112.0671 110.2566 109.177 108.9671 110.2713 105.9194 116.5357 122.7254 120.4178 112.3131 110.0293 109.3737 109.1647 109.7036 106.0633 113.6349 109.2468 110.0736 108.91 108.659 106.0312 112.6634 108.7749 109.8694 109.6801 109.4693 106.1741 108.6076 107.6363 109.4111 109.8783 111.0976 110.129 112.5365 109.802 109.7367 109.2176 109.5602 105.7615 114.2185 110.5704 107.6437 109.1206 109.4834 105.4236 112.2725 111.3769 111.8851 105.5834 108.0196 107.3687 111.8083 110.0337 109.5528 109.5651 109.866 105.8406 123.51 121.8787 114.611 111.1544 111.8547 111.8003 107.5125 107.5282 106.7346 118.2688 111.0739 130.5891 114.3374 109.2996 108.9824 109.1354 109.0911 105.6338 111.0014 111.5504 111.5996 107.2706 107.5901 107.6155 111.8275 111.6865 110.9038 107.4381 107.3943 107.3586</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="112">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="183">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 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="183">54 54 5 5 5 7 7 7 15 15 15 4 4 4 7 7 7 15 15 15 4 4 4 5 5 5 15 15 15 4 4 4 5 5 5 7 7 7 3 3 3 10 10 10 23 23 23 3 3 3 6 6 6 23 23 23 3 3 9 9 24 24 3 3 3 8 8 8 24 24 24 4 4 4 18 18 18 19 19 19 4 4 4 11 11 11 19 19 19 4 4 11 11 18 18 3 3 3 25 25 25 26 26 26 5 5 5 17 17 17 5 5 14 14 5 5 5 27 27 27 28 28 28 4 4 29 29 30 30 6 6 6 31 31 31 32 32 32 16 16 16 20 20 20 21 21 21 14 14 14 20 20 20 21 21 21 14 14 14 16 16 16 21 21 21 14 14 14 16 16 16 20 20 20 12 12 12 46 46 46 47 47 47</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="183">1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 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 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 20 20 20 20 20 20 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="183">19 19 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 15 15 15 15 15 15 15 15 15 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 17 17 17 17 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="183">2 6 6 10 23 6 10 23 6 10 23 8 9 24 8 9 24 8 9 24 13 25 26 13 25 26 13 25 26 37 38 39 37 38 39 37 38 39 11 18 19 11 18 19 11 18 19 17 29 30 17 29 30 17 29 30 14 17 14 17 14 17 16 27 28 16 27 28 16 27 28 13 31 32 13 31 32 13 31 32 43 44 45 43 44 45 43 44 45 1 2 1 2 1 2 11 33 34 11 33 34 11 33 34 12 35 36 12 35 36 10 42 10 42 12 40 41 12 40 41 12 40 41 8 42 8 42 8 42 7 33 34 7 33 34 7 33 34 8 35 36 8 35 36 8 35 36 9 40 41 9 40 41 9 40 41 22 46 47 22 46 47 22 46 47 48 49 50 48 49 50 48 49 50 51 52 53 51 52 53 51 52 53</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="183">0.361 177.6754 179.0856 56.6473 -61.8227 56.0722 -66.366 175.1639 -64.4517 173.11 54.64 -40.1185 -167.1024 75.927 80.5679 -46.4161 -163.3866 -159.7087 73.3073 -43.6632 -56.7645 -178.3282 65.702 -177.8731 60.5631 -55.4066 64.5667 -56.9971 -172.9668 80.3949 -161.4367 -41.2575 -161.0744 -42.906 77.2732 -39.5146 78.6538 -161.167 -53.5335 -176.7275 67.7223 70.0207 -53.1734 -168.7236 -172.6359 64.1701 -51.3801 -46.2636 -168.0998 75.8589 -170.8686 67.2951 -48.7461 72.0078 -49.8284 -165.8696 -173.6269 12.864 -46.372 140.1189 69.5915 -103.9176 -179.6199 58.5562 -57.5718 51.2024 -70.6215 173.2505 -63.2963 174.8799 58.7518 50.6038 -71.2263 172.9448 175.0768 53.2467 -62.5822 -71.6506 166.5192 50.6903 -54.3499 65.8385 -174.5212 -178.3245 -58.1362 61.5042 65.2151 -174.5966 -54.9562 51.4239 -131.6912 173.9569 -9.1582 -69.0338 107.8511 56.0771 -65.8055 178.3516 178.3781 56.4955 -59.3473 -65.7653 172.3521 56.5092 47.7111 171.2453 -74.081 -138.6204 -15.0862 99.5874 -0.9866 178.8512 -174.2515 5.5863 -58.438 63.5558 179.521 63.8772 -174.129 -58.1638 179.7017 -58.3045 57.6607 18.2357 -161.6128 140.2589 -39.5896 -104.667 75.4845 -52.3381 69.8752 -174.7123 68.9783 -168.8084 -53.3959 -174.9039 -52.6906 62.7219 -50.4064 -174.7186 70.3689 -169.3213 66.3665 -48.546 71.0158 -53.2964 -168.2089 56.1103 -66.1522 177.9714 173.6054 51.343 -64.5334 -64.2722 173.4654 57.589 -179.3909 57.9536 -57.0335 62.5109 -60.1446 -175.1316 -60.1854 177.1591 62.1721 -52.1788 67.3935 -172.1885 67.727 -172.7007 -52.2827 -170.2963 -50.7241 69.6939 -59.6868 60.7568 -179.5347 63.0579 -176.4985 -56.7901 178.015 -61.5414 58.167</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="183">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">324</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">324</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">54</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</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= 19306 NPrTT= 95824 LenC2= 17290 LenP2D= 54825.</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= 284 RedAO= T EigKep= 7.97D-04 NBF= 284</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 284</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 11 out of a maximum of 324</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="156">0.00190 0.00233 0.00249 0.00269 0.00280 0.00416 0.00467 0.00504 0.00529 0.00572 0.00710 0.00778 0.01089 0.01135 0.01604 0.01914 0.02103 0.02189 0.02379 0.02560 0.03179 0.03258 0.03654 0.03764 0.03848 0.03889 0.04262 0.04368 0.04405 0.04495 0.04586 0.04679 0.04731 0.04745 0.04781 0.04815 0.04890 0.05154 0.05172 0.05334 0.05359 0.05414 0.05417 0.05482 0.05494 0.05531 0.05578 0.05591 0.05592 0.05770 0.06094 0.06336 0.06670 0.06822 0.07058 0.07199 0.07631 0.07935 0.08216 0.08346 0.08374 0.08407 0.08457 0.08912 0.09029 0.09106 0.09662 0.09698 0.10021 0.11067 0.11300 0.12361 0.12618 0.12930 0.13255 0.14667 0.14979 0.15229 0.15376 0.15882 0.15955 0.15999 0.16000 0.16000 0.16000 0.16001 0.16003 0.16004 0.16021 0.16032 0.16060 0.16366 0.16628 0.17927 0.20027 0.21705 0.22159 0.23038 0.24349 0.25057 0.25410 0.25692 0.26352 0.26717 0.26776 0.27058 0.27502 0.27785 0.28044 0.28119 0.28455 0.28481 0.28588 0.28933 0.29638 0.29727 0.29787 0.30331 0.30813 0.31256 0.31476 0.31833 0.32049 0.32410 0.32510 0.32562 0.32717 0.32752 0.32819 0.32851 0.32859 0.32863 0.32907 0.32974 0.32981 0.33009 0.33024 0.33100 0.33343 0.33830 0.33968 0.34015 0.34051 0.34111 0.34127 0.34148 0.34220 0.34286 0.34352 0.34444 0.34792 0.35025 0.48020 0.49060 0.54458 0.90944</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-2.29187382D-07.</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">0.00089018 0.00000135 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000135 0.00000057 0.00000057</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="351">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 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 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183</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">0.000087 0.000016 0.006930 0.000890</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">-5.452344e-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="56">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="56">1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 13 13 14 14 15 15 15 16 16 17 18 18 18 20 20 20 21 21 21 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="56">19 54 19 4 5 7 15 6 10 23 8 9 24 11 18 19 13 25 26 14 17 16 27 28 17 29 30 13 31 32 14 16 20 21 33 34 35 36 37 38 39 40 41 42 43 44 45 22 46 47 48 49 50 51 52 53</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="56">1.4076 0.9956 1.253 1.5793 1.5845 1.5613 1.5586 1.5812 1.5561 1.1087 1.5243 1.5608 1.1165 1.5552 1.5672 1.5346 1.5487 1.1062 1.1091 1.5218 1.3571 1.5444 1.1055 1.1075 1.5105 1.1067 1.1102 1.5451 1.1076 1.1057 1.5632 1.5584 1.5602 1.551 1.1059 1.1076 1.1082 1.1135 1.1018 1.1059 1.1054 1.1116 1.1075 1.1001 1.1036 1.1028 1.1059 1.5447 1.1105 1.1106 1.1045 1.1071 1.1057 1.1053 1.105 1.1058</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="56">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="112">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="112">19 4 4 4 5 5 7 3 3 3 6 6 10 3 3 3 8 8 9 4 4 4 11 11 18 3 3 3 13 13 25 5 5 14 5 5 5 16 16 27 4 4 4 17 17 29 6 6 6 13 13 31 14 14 14 16 16 20 7 7 7 11 11 33 8 8 8 12 12 35 3 3 3 37 37 38 9 9 9 12 12 40 8 8 10 6 6 6 43 43 44 1 1 2 12 12 12 22 22 46 12 12 12 48 48 49 20 20 20 51 51 52</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="112">1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 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 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="112">54 5 7 15 7 15 15 6 10 23 10 23 23 8 9 24 9 24 24 11 18 19 18 19 19 13 25 26 25 26 26 14 17 17 16 27 28 27 28 28 17 29 30 29 30 30 13 31 32 31 32 32 16 20 21 20 21 21 11 33 34 33 34 34 12 35 36 35 36 36 37 38 39 38 39 39 12 40 41 40 41 41 10 42 42 43 44 45 44 45 45 2 6 6 22 46 47 46 47 47 48 49 50 49 50 50 51 52 53 52 53 53</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="112">108.4037 109.7626 108.3886 111.3499 112.4874 105.2108 109.656 113.1272 111.4803 107.5635 109.7594 107.5989 107.0271 116.2685 113.3309 106.1305 108.6498 106.0564 105.5712 110.9053 111.3118 112.4287 109.0839 109.5612 103.2591 112.8878 109.7184 109.4322 108.557 109.5619 106.4784 115.5384 122.3844 121.9461 112.1526 109.5914 109.9638 109.1393 109.1523 106.686 112.789 109.1637 110.8533 108.0192 110.1385 105.5769 113.7298 107.8812 109.1294 109.2227 109.6976 106.9465 107.5865 107.7404 109.5057 110.4403 111.1254 110.3379 112.8474 110.2456 109.2612 109.1788 108.9707 106.1064 114.8104 109.9714 108.122 109.7094 107.3038 106.557 113.6124 110.037 110.5938 106.6081 107.9613 107.7899 113.1681 109.1282 109.2759 108.5177 109.803 106.7412 123.4757 119.3896 117.0737 111.2709 110.4042 110.3386 109.0466 108.3281 107.3426 120.4392 112.1167 127.2479 116.2443 108.1838 108.1166 108.8571 108.7803 106.2074 111.4551 110.5053 111.5988 107.3114 107.8985 107.8922 111.8074 111.6737 110.4448 107.8934 107.3934 107.4215</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="112">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="182">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 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="182">54 54 5 5 5 7 7 7 15 15 15 4 4 4 7 7 7 15 15 15 4 4 4 5 5 5 15 15 15 4 4 4 5 5 5 7 7 7 3 3 3 10 10 10 23 23 23 3 3 3 6 6 6 23 23 23 3 3 9 9 24 24 3 3 3 8 8 8 24 24 24 4 4 4 18 18 18 19 19 19 4 4 4 11 11 11 19 19 19 4 4 11 11 18 18 3 3 3 25 25 25 26 26 26 5 5 5 17 17 17 5 5 14 14 5 5 5 27 27 27 28 28 28 4 4 29 29 30 30 6 6 6 31 31 31 32 32 32 16 16 16 20 20 20 21 21 21 14 14 14 20 20 20 21 21 21 14 14 14 16 16 16 21 21 21 14 14 14 16 16 16 20 20 20 12 12 12 46 46 46 47 47</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="182">1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 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 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 20 20 20 20 20 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="182">19 19 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 15 15 15 15 15 15 15 15 15 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 17 17 17 17 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="182">2 6 6 10 23 6 10 23 6 10 23 8 9 24 8 9 24 8 9 24 13 25 26 13 25 26 13 25 26 37 38 39 37 38 39 37 38 39 11 18 19 11 18 19 11 18 19 17 29 30 17 29 30 17 29 30 14 17 14 17 14 17 16 27 28 16 27 28 16 27 28 13 31 32 13 31 32 13 31 32 43 44 45 43 44 45 43 44 45 1 2 1 2 1 2 11 33 34 11 33 34 11 33 34 12 35 36 12 35 36 10 42 10 42 12 40 41 12 40 41 12 40 41 8 42 8 42 8 42 7 33 34 7 33 34 7 33 34 8 35 36 8 35 36 8 35 36 9 40 41 9 40 41 9 40 41 22 46 47 22 46 47 22 46 47 48 49 50 48 49 50 48 49 50 51 52 53 51 52 53 51 52</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="182">1.0912 176.3597 179.2137 54.9418 -62.0987 56.0025 -68.2694 174.6901 -64.697 171.0311 53.9906 -32.8024 -159.7609 84.8312 87.9626 -38.996 -154.4038 -152.7085 80.333 -35.0749 -55.916 -177.1325 66.3823 -177.4667 61.3168 -55.1685 65.8286 -55.3879 -171.8732 71.6506 -168.9123 -49.9359 -169.5008 -50.0637 68.9127 -48.302 71.1351 -169.8885 -53.2162 -174.8641 69.8356 71.9896 -49.6583 -164.9586 -171.8832 66.4689 -48.8314 -48.8236 -168.9043 75.2087 -174.9703 64.9489 -50.938 68.5419 -51.5389 -167.4258 179.7263 3.8171 -51.024 133.0668 62.0519 -113.8573 -175.2419 63.382 -53.5893 53.8938 -67.4823 175.5464 -59.5022 179.1216 62.1503 49.2775 -72.0364 172.1096 172.2222 50.9083 -64.9458 -75.4139 163.2722 47.4181 -50.9189 70.3093 -171.1964 -173.6203 -52.3921 66.1022 69.9237 -168.848 -50.3538 50.309 -134.8166 174.1115 -11.0142 -69.7714 105.103 54.1417 -68.2268 175.5349 176.0147 53.6463 -62.5921 -68.0838 169.5477 53.3094 51.7606 176.0458 -67.9804 -132.3106 -8.0254 107.9484 3.8233 -179.1021 -171.8263 5.2483 -58.6164 62.3188 178.6964 63.0189 -176.0458 -59.6682 179.2675 -59.7972 56.5804 19.2875 -157.85 140.0242 -37.1132 -105.1376 77.725 -50.2832 72.6814 -171.8408 70.2796 -166.7557 -51.278 -172.8031 -49.8384 65.6393 -49.953 -174.3765 70.2412 -169.034 66.5424 -48.8399 70.9361 -53.4874 -168.8697 53.7994 -67.4808 176.1934 171.1383 49.8582 -66.4677 -66.0666 172.6532 56.3274 -178.2472 58.9847 -55.6339 64.5089 -58.2592 -172.8778 -58.7447 178.4872 63.8686 -50.3523 68.8784 -171.0657 68.3659 -172.4034 -52.3475 -168.78 -49.5493 70.5066 -60.0978 60.9077 -179.6211 62.3175 -176.677 -57.2058 177.6373 -61.3572</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="182">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="3.606097"
                                 y3="0.0544"
                                 z3="2.06628">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="4.469279"
                                 y3="1.363522"
                                 z3="0.484652">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="0.690554"
                                 y3="0.587609"
                                 z3="0.086042">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="1.532455"
                                 y3="-0.717416"
                                 z3="0.272347">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.787058"
                                 y3="0.323454"
                                 z3="0.549079">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="3.013601"
                                 y3="-0.548947"
                                 z3="-0.186768">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.776353"
                                 y3="1.022314"
                                 z3="-1.395886">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.343684"
                                 y3="-1.023517"
                                 z3="0.15841">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.729103"
                                 y3="1.458404"
                                 z3="0.095324">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.899809"
                                 y3="-1.896992"
                                 z3="-0.499028">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.091213"
                                 y3="-0.016786"
                                 z3="-1.634497">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.738176"
                                 y3="-0.105936"
                                 z3="0.000372">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.225351"
                                 y3="1.227182"
                                 z3="-1.853093">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.802331"
                                 y3="-1.259882"
                                 z3="0.45203">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.222103"
                                 y3="1.72076"
                                 z3="0.990398">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.174214"
                                 y3="1.227979"
                                 z3="0.543144">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-0.57519"
                                 y3="-2.018174"
                                 z3="-0.302704">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.806612"
                                 y3="-1.864365"
                                 z3="-0.072196">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="3.761764"
                                 y3="0.416798"
                                 z3="0.740339">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-5.143397"
                                 y3="-0.372946"
                                 z3="0.610134">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-3.822336"
                                 y3="-0.087405"
                                 z3="-1.534651">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-6.195229"
                                 y3="0.671324"
                                 z3="0.247077">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="1.536465"
                                 y3="-0.972359"
                                 z3="1.361151">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-0.774045"
                                 y3="0.3225"
                                 z3="1.674087">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="0.21363"
                                 y3="1.961728"
                                 z3="-1.552657">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="0.278852"
                                 y3="0.261363"
                                 z3="-2.027443">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-1.701416"
                                 y3="1.556271"
                                 z3="-1.008016">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-1.362563"
                                 y3="2.423436"
                                 z3="0.49802">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="1.383956"
                                 y3="-2.843703"
                                 z3="-0.181103">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="1.106861"
                                 y3="-1.796448"
                                 z3="-1.587066">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="2.771776"
                                 y3="-0.820187"
                                 z3="-2.327337">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="4.143535"
                                 y3="0.215109"
                                 z3="-1.894772">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="2.674364"
                                 y3="2.085933"
                                 z3="-1.308215">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="2.243373"
                                 y3="1.507663"
                                 z3="-2.923178">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-3.144067"
                                 y3="-2.206398"
                                 z3="-0.010748">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-2.904751"
                                 y3="-1.412728"
                                 z3="1.547104">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="2.102929"
                                 y3="2.216248"
                                 z3="0.562158">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="0.473608"
                                 y3="2.511991"
                                 z3="1.121712">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="1.49013"
                                 y3="1.355569"
                                 z3="1.987433">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-3.23408"
                                 y3="1.23335"
                                 z3="1.64754">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-3.805947"
                                 y3="2.069461"
                                 z3="0.202464">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-0.988537"
                                 y3="-2.990147"
                                 z3="-0.563088">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="3.741918"
                                 y3="-2.279216"
                                 z3="0.943163">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="3.433427"
                                 y3="-2.627146"
                                 z3="-0.764363">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="4.869197"
                                 y3="-1.720872"
                                 z3="-0.303342">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-5.058334"
                                 y3="-0.434462"
                                 z3="1.712569">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-5.494982"
                                 y3="-1.37063"
                                 z3="0.281751">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-2.821615"
                                 y3="-0.072341"
                                 z3="-1.982989">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-4.337469"
                                 y3="-0.972615"
                                 z3="-1.91963">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-4.360644"
                                 y3="0.793056"
                                 z3="-1.897877">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-5.907589"
                                 y3="1.673623"
                                 z3="0.584071">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-6.357924"
                                 y3="0.722915"
                                 z3="-0.835688">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="-7.159035"
                                 y3="0.433498"
                                 z3="0.711603">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="4.112906"
                                 y3="0.645155"
                                 z3="2.68138">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a19" order="S"/>
                           <bond atomRefs2="a1 a54" order="S"/>
                           <bond atomRefs2="a2 a19" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a23" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a24" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a26" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a9 a16" order="S"/>
                           <bond atomRefs2="a9 a28" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a10 a30" order="S"/>
                           <bond atomRefs2="a10 a29" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a32" order="S"/>
                           <bond atomRefs2="a11 a31" order="S"/>
                           <bond atomRefs2="a12 a20" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a13 a33" order="S"/>
                           <bond atomRefs2="a13 a34" order="S"/>
                           <bond atomRefs2="a14 a36" order="S"/>
                           <bond atomRefs2="a14 a35" order="S"/>
                           <bond atomRefs2="a15 a37" order="S"/>
                           <bond atomRefs2="a15 a38" order="S"/>
                           <bond atomRefs2="a15 a39" order="S"/>
                           <bond atomRefs2="a16 a40" order="S"/>
                           <bond atomRefs2="a16 a41" order="S"/>
                           <bond atomRefs2="a17 a42" order="S"/>
                           <bond atomRefs2="a18 a43" order="S"/>
                           <bond atomRefs2="a18 a45" order="S"/>
                           <bond atomRefs2="a18 a44" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a47" order="S"/>
                           <bond atomRefs2="a20 a46" order="S"/>
                           <bond atomRefs2="a21 a48" order="S"/>
                           <bond atomRefs2="a21 a49" order="S"/>
                           <bond atomRefs2="a21 a50" order="S"/>
                           <bond atomRefs2="a22 a52" order="S"/>
                           <bond atomRefs2="a22 a53" order="S"/>
                           <bond atomRefs2="a22 a51" order="S"/>
                        </bondArray>
                        <formula concise="C20H32O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">272.21279999999985</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C20H32O2/c1-5-18(2)12-9-15-14(13-18)7-8-16-19(15,3)10-6-11-20(16,4)17(21)22/h7,15-16,21H,5-6,8-13H2,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,21,15,18,20,13,17,10,9,7,11,16,14,8,5,4,19,12,3,6,1,2/CRV:7.3,14.3,17.3,22.1/rA:54OO1CCCCCC3CCCCCCCCC3CC3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s3;s5;s5;s4;s6;;s7s11;s8s12;s3;s9s12;s8s10;s6;s1s2s6;s12;s12;s20;s4;s5;s7;s7;s9;s9;s10;s10;s11;s11;s13;s13;s14;s14;s15;s15;s15;s16;s16;s17;s18;s18;s18;s20;s20;s21;s21;s21;s22;s22;s22;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.6968288 0.1518691 0.1465860</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="79">-9.89872 -9.89706 -9.89347 -9.88688 -9.88663 -9.88545 -9.88494 -9.88135 -9.88120 -9.88097 -9.88061 -9.88017 -9.87853 -9.87643 -9.87180 -9.86840 -9.86598 -1.02869 -0.93858 -0.78823 -0.76360 -0.73177 -0.71295 -0.68863 -0.68058 -0.65451 -0.64845 -0.61310 -0.60666 -0.60311 -0.59678 -0.55879 -0.55482 -0.54158 -0.52317 -0.50328 -0.48498 -0.46342 -0.44583 -0.43914 -0.42203 -0.41688 -0.40928 -0.40571 -0.39940 -0.39813 -0.39205 -0.38635 -0.37482 -0.36929 -0.36494 -0.36157 -0.35338 -0.34750 -0.34559 -0.33923 -0.33778 -0.33052 -0.32663 -0.32410 -0.31826 -0.31731 -0.30957 -0.30490 -0.29863 -0.29615 -0.29221 -0.28814 -0.28287 -0.27328 -0.27178 -0.26850 -0.26212 -0.26014 -0.24779 -0.24008 -0.23477 -0.22191 -0.19199</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="200">-0.03679 -0.00022 0.04061 0.08003 0.08087 0.09146 0.09480 0.09820 0.10150 0.10426 0.11125 0.11363 0.12098 0.12437 0.12954 0.13025 0.13672 0.13728 0.14254 0.14463 0.14791 0.14963 0.15402 0.15589 0.15666 0.15834 0.16586 0.16897 0.17573 0.18005 0.18234 0.18686 0.18961 0.19347 0.19700 0.19893 0.20505 0.20577 0.20644 0.21393 0.21932 0.22327 0.22739 0.23185 0.23573 0.23800 0.24269 0.24709 0.25262 0.25744 0.26417 0.26933 0.27307 0.28365 0.28483 0.28693 0.29177 0.30043 0.30402 0.31778 0.32244 0.32626 0.33428 0.34407 0.34732 0.35239 0.36005 0.36389 0.36852 0.37965 0.38133 0.38345 0.38990 0.39393 0.40023 0.40984 0.41534 0.42429 0.43349 0.43657 0.44258 0.44550 0.45989 0.46396 0.46727 0.47845 0.48449 0.49487 0.49994 0.50465 0.51418 0.52223 0.52984 0.53395 0.53948 0.54238 0.55520 0.55830 0.56839 0.57862 0.58435 0.59327 0.60229 0.61136 0.61791 0.63542 0.64514 0.64873 0.66730 0.68131 0.69962 0.71875 0.72332 0.74133 0.74869 0.78159 0.79887 0.80900 0.83170 0.83467 0.85411 0.86797 0.88886 0.89017 0.91693 0.92789 0.94264 0.95103 0.95864 0.97015 0.97735 1.00173 1.00557 1.01627 1.02179 1.02866 1.04045 1.05022 1.06201 1.06934 1.07517 1.08863 1.09584 1.10201 1.10552 1.12591 1.12918 1.14669 1.15025 1.15963 1.16705 1.18371 1.18567 1.19590 1.20811 1.21767 1.22846 1.23920 1.24980 1.25446 1.27172 1.30191 1.31086 1.31377 1.33089 1.36215 1.38258 1.38386 1.42134 1.44453 1.47449 1.49506 1.50696 1.52126 1.58283 1.66313 1.71455 1.79124 22.41291 22.49500 22.53944 22.56661 22.61475 22.62646 22.63592 22.64591 22.66039 22.67359 22.68534 22.69974 22.70127 22.71177 22.72928 22.73893 22.75161 22.75594 22.79109 22.81370 41.50621 41.58632</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="284">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284</array>
                     <array dataType="xsd:string"
                            delimiter="|"
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               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
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                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.80109"
                                 y3="-0.121284"
                                 z3="0.013876">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.364663"
                                 y3="1.339242"
                                 z3="-1.807468">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.808212"
                                 y3="-1.208948"
                                 z3="0.538022">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.231254"
                                 y3="1.728326"
                                 z3="1.067196">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.212368"
                                 y3="1.272601"
                                 z3="0.386865">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-0.589344"
                                 y3="-1.98238"
                                 z3="-0.36848">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.803952"
                                 y3="-1.930637"
                                 z3="-0.129873">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="3.847411"
                                 y3="0.29826"
                                 z3="0.841967">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-5.170149"
                                 y3="-0.343441"
                                 z3="0.728429">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-3.964673"
                                 y3="-0.266285"
                                 z3="-1.521679">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-6.316314"
                                 y3="0.607995"
                                 z3="0.319656">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="1.497296"
                                 y3="-1.002446"
                                 z3="1.289512">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-0.845807"
                                 y3="0.501139"
                                 z3="1.575556">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="0.362068"
                                 y3="2.122122"
                                 z3="-1.509112">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="0.389888"
                                 y3="0.444817"
                                 z3="-2.088294">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-1.748721"
                                 y3="1.434127"
                                 z3="-1.212591">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-1.416959"
                                 y3="2.484074"
                                 z3="0.179986">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="1.372006"
                                 y3="-2.813599"
                                 z3="-0.31598">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="1.105883"
                                 y3="-1.730217"
                                 z3="-1.684411">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="2.91049"
                                 y3="-0.703487"
                                 z3="-2.327267">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="4.278491"
                                 y3="0.291501"
                                 z3="-1.777872">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="2.817186"
                                 y3="2.177366"
                                 z3="-1.245562">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="2.411866"
                                 y3="1.625051"
                                 z3="-2.87654">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-3.141291"
                                 y3="-2.211511"
                                 z3="0.203189">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-2.872629"
                                 y3="-1.208049"
                                 z3="1.64965">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="2.2187"
                                 y3="2.140304"
                                 z3="0.80407">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="0.527967"
                                 y3="2.581516"
                                 z3="1.087367">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="1.294841"
                                 y3="1.318749"
                                 z3="2.091978">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-3.238109"
                                 y3="1.382266"
                                 z3="1.492781">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-3.854053"
                                 y3="2.074208"
                                 z3="-0.028236">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-1.049809"
                                 y3="-2.955952"
                                 z3="-0.592997">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="3.626893"
                                 y3="-2.452309"
                                 z3="0.826449">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="3.463176"
                                 y3="-2.573208"
                                 z3="-0.958815">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="4.893778"
                                 y3="-1.78668"
                                 z3="-0.250915">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-5.007116"
                                 y3="-0.259208"
                                 z3="1.823675">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-5.490938"
                                 y3="-1.3903"
                                 z3="0.542386">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-2.985076"
                                 y3="-0.311609"
                                 z3="-2.029815">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-4.506823"
                                 y3="-1.199771"
                                 z3="-1.767509">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-4.531994"
                                 y3="0.579466"
                                 z3="-1.952212">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-6.065219"
                                 y3="1.664869"
                                 z3="0.523888">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-6.557841"
                                 y3="0.517943"
                                 z3="-0.754882">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="-7.23572"
                                 y3="0.37114"
                                 z3="0.886644">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="4.218888"
                                 y3="0.412708"
                                 z3="2.767136">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a19" order="S"/>
                           <bond atomRefs2="a1 a54" order="S"/>
                           <bond atomRefs2="a2 a19" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a23" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a24" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a26" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a9 a16" order="S"/>
                           <bond atomRefs2="a9 a28" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a10 a30" order="S"/>
                           <bond atomRefs2="a10 a29" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a31" order="S"/>
                           <bond atomRefs2="a11 a32" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a20" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a13 a34" order="S"/>
                           <bond atomRefs2="a13 a33" order="S"/>
                           <bond atomRefs2="a14 a36" order="S"/>
                           <bond atomRefs2="a14 a35" order="S"/>
                           <bond atomRefs2="a15 a38" order="S"/>
                           <bond atomRefs2="a15 a39" order="S"/>
                           <bond atomRefs2="a15 a37" order="S"/>
                           <bond atomRefs2="a16 a40" order="S"/>
                           <bond atomRefs2="a16 a41" order="S"/>
                           <bond atomRefs2="a17 a42" order="S"/>
                           <bond atomRefs2="a18 a45" order="S"/>
                           <bond atomRefs2="a18 a43" order="S"/>
                           <bond atomRefs2="a18 a44" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a47" order="S"/>
                           <bond atomRefs2="a20 a46" order="S"/>
                           <bond atomRefs2="a21 a49" order="S"/>
                           <bond atomRefs2="a21 a50" order="S"/>
                           <bond atomRefs2="a21 a48" order="S"/>
                           <bond atomRefs2="a22 a53" order="S"/>
                           <bond atomRefs2="a22 a51" order="S"/>
                           <bond atomRefs2="a22 a52" order="S"/>
                        </bondArray>
                        <formula concise="C20H32O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">272.21279999999985</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C20H32O2/c1-5-18(2)12-9-15-14(13-18)7-8-16-19(15,3)10-6-11-20(16,4)17(21)22/h7,15-16,21H,5-6,8-13H2,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,21,15,18,20,13,17,10,9,7,11,16,14,8,5,4,19,12,3,6,1,2/CRV:7.3,14.3,17.3,22.1/rA:54OO1CCCCCC3CCCCCCCCC3CC3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s3;s5;s5;s4;s6;;s7s11;s8s12;s3;s9s12;s8s10;s6;s1s2s6;s12;s12;s20;s4;s5;s7;s7;s9;s9;s10;s10;s11;s11;s13;s13;s14;s14;s15;s15;s15;s16;s16;s17;s18;s18;s18;s20;s20;s21;s21;s21;s22;s22;s22;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.6851507 0.1458534 0.1415405</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= 273 273 275 275 275 MxSgAt= 54 MxSgA2= 54.</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">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</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">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</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">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</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">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</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">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</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">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</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">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</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">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</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">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</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">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</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= 19306 NPrTT= 95824 LenC2= 17180 LenP2D= 54317.</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= 284 RedAO= T EigKep= 8.33D-04 NBF= 284</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 284</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= 274 274 274 274 274 MxSgAt= 54 MxSgA2= 54.</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">-929.923196339256</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-930.040911190527</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.117714851271</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-930.420804333503</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.379893142976</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-930.348042675729</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.072761657773</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-930.507322051613</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.159279375884</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-930.511446652691</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004124601078</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-930.511707723180</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000261070489</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-930.511823368563</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000115645383</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-930.511826227387</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002858824</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-930.512219750891</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000393523504</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-930.512226831067</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000007080177</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-930.512226430246</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000400822</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-930.512226945154</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000514908</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-930.512226963494</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000018341</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-930.512226965559</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002064</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-930.512226965712</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000154</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-930.512226965821</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000109</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-930.512226965811</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000010</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">-930.512226966</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">9.264434760717e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.223234517542e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.337036976936e+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">IVT=      264034 IEndB=      264034 NGot=   402653184 MDV=   402486731</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402486731 LenY=   402405634</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">Fock matrices will be formed incrementally for  20 cycles.</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">-3.93756892e-01 -3.77777024e-01 2.22927853e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="54">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="54">8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008396029 -0.018068912 0.022894847</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.039279538 0.050323174 -0.027872676</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002262208 -0.000079293 0.006000261</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002293171 -0.004466636 0.004582990</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006083257 0.001554181 0.004771730</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006686864 0.007814523 -0.000056848</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005649681 0.001877794 -0.003492003</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010514465 0.001713352 0.002288840</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000482928 0.006829975 -0.000401421</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007733094 -0.003691533 -0.002022008</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005640739 -0.000806733 -0.005052433</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006161246 -0.005016448 0.008211502</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002915779 0.008521157 -0.004218557</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004749064 -0.001915703 0.001441919</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002703860 0.006363527 -0.000503739</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002321774 0.003099121 -0.001335683</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012042568 -0.008296052 -0.006262063</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001903229 -0.009279978 0.003961518</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.026126725 -0.036153736 0.014114940</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002051639 -0.002787594 0.000200028</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003750301 0.001828717 -0.000688763</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004690947 0.001597423 -0.000322884</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000752466 0.000694443 -0.006372523</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000632517 0.003109537 -0.004247508</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001530309 0.000406980 0.000521251</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000289366 -0.000522714 -0.001544224</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001033877 -0.001029625 0.002533405</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001779103 -0.000463330 -0.000776865</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001308297 0.001327079 -0.001079001</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001215452 -0.002258388 0.001133624</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000116407 0.000202746 0.000546487</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000764379 -0.000658883 0.001706865</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000539581 -0.002941710 -0.003387149</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000114736 -0.000276983 -0.000874998</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001119429 -0.000558147 -0.000836950</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002774967 0.002835398 0.002184083</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001948406 0.001467645 0.001635091</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003732076 0.002602880 -0.000008019</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000179108 -0.002813733 0.004859408</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000626858 -0.001835284 0.003151172</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000021618 0.000701816 -0.001205908</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007712234 -0.005380799 -0.000788242</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000517330 -0.001003769 0.003679655</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002251367 -0.001660684 -0.004705050</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005452284 0.002803578 -0.001497641</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001661097 0.000557846 0.001786994</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000129762 -0.001778527 -0.001269845</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004383358 -0.000396647 -0.002878859</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003775997 -0.007079558 -0.001478591</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003329666 0.006195395 -0.002525191</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000979447 0.005225230 0.002428935</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001389439 0.000029136 -0.005546833</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005750110 -0.001133859 0.002576050</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001941342 0.002672600 -0.003959119</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.050323174</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.007855397</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">-930.524364246765</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-930.524389025647</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000024778883</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-930.524388599949</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000425698</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-930.524389210158</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000610209</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-930.524389246701</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000036543</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-930.524389253463</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000006762</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-930.524389253786</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000323</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-930.524389253820</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000034</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">-930.524389254</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">9.255423686247e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.167777298981e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.309852240865e+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">IVT=      264034 IEndB=      264034 NGot=   402653184 MDV=   402486731</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402486731 LenY=   402405634</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">Fock matrices will be formed incrementally for  20 cycles.</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="284">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284</array>
                     <array dataType="xsd:string" dictRef="x:label" size="284">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V 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="284">-18.805742 -18.761662 -10.030855 -9.928044 -9.906901 -9.903091 -9.900660 -9.895665 -9.892004 -9.890724 -9.889566 -9.887921 -9.885278 -9.885101 -9.884999 -9.883680 -9.882702 -9.882575 -9.881159 -9.877453 -9.872704 -9.872507 -1.012155 -0.930193 -0.780400 -0.758110 -0.726845 -0.707845 -0.685266 -0.676608 -0.652219 -0.645862 -0.610175 -0.604530 -0.600533 -0.593446 -0.557540 -0.553425 -0.539915 -0.522505 -0.500552 -0.481138 -0.462712 -0.444034 -0.436149 -0.416985 -0.414836 -0.406735 -0.403639 -0.397916 -0.396448 -0.387995 -0.383761 -0.373562 -0.367553 -0.363727 -0.359577 -0.352482 -0.347479 -0.345204 -0.337388 -0.335355 -0.330789 -0.325925 -0.323966 -0.319674 -0.315080 -0.309129 -0.304171 -0.298598 -0.295316 -0.292850 -0.288908 -0.283313 -0.275955 -0.272160 -0.268872 -0.263063 -0.261654 -0.248209 -0.240088 -0.237419 -0.223855 -0.192444 -0.048352 -0.003590 0.037228 0.077513 0.079039 0.090163 0.093514 0.095604 0.099335 0.101942 0.111993 0.113329 0.118036 0.122554 0.126867 0.127214 0.130063 0.133722 0.138692 0.141264 0.144008 0.146649 0.150112 0.152857 0.153748 0.156222 0.160896 0.165710 0.171655 0.176723 0.177691 0.182653 0.184972 0.186945 0.195141 0.196193 0.197844 0.200814 0.203482 0.210602 0.213291 0.217353 0.220570 0.225490 0.231665 0.233401 0.236449 0.241161 0.243378 0.249678 0.256531 0.262455 0.266745 0.269041 0.278580 0.282380 0.286848 0.293993 0.298185 0.308487 0.310725 0.317795 0.325005 0.333835 0.338818 0.346063 0.351078 0.357289 0.363729 0.369361 0.373399 0.380548 0.384721 0.391724 0.394495 0.405899 0.407848 0.413868 0.426541 0.431159 0.437318 0.441096 0.449987 0.453408 0.456463 0.470683 0.474722 0.482174 0.490931 0.492762 0.499132 0.510537 0.520573 0.526531 0.530865 0.532781 0.538877 0.558103 0.558946 0.571126 0.574794 0.582692 0.592986 0.603688 0.610272 0.618992 0.631108 0.640597 0.653981 0.674369 0.697386 0.703582 0.717690 0.728975 0.732469 0.766456 0.785096 0.798824 0.826129 0.831855 0.850103 0.858067 0.874794 0.887853 0.905135 0.922320 0.929131 0.942035 0.953991 0.962540 0.964342 0.986885 0.998722 1.009072 1.014826 1.022757 1.033754 1.041223 1.049334 1.059263 1.066448 1.084593 1.089323 1.090961 1.098655 1.113255 1.124774 1.130904 1.144592 1.156937 1.160366 1.177046 1.179910 1.188275 1.197121 1.203430 1.220567 1.229688 1.233472 1.246060 1.267086 1.273014 1.280214 1.288040 1.318130 1.353140 1.365005 1.368352 1.404848 1.435242 1.458469 1.479981 1.504668 1.508116 1.574174 1.648721 1.696988 1.786189 22.407197 22.478838 22.535606 22.560560 22.608467 22.618331 22.633589 22.642011 22.653408 22.667152 22.676094 22.689042 22.692402 22.697375 22.723421 22.730203 22.739417 22.751864 22.786400 22.797560 41.491049 41.574475</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="284">29.115703 29.116499 15.955928 15.958192 15.959713 15.960379 15.958012 15.956730 15.954638 15.955802 15.956065 15.957001 15.957842 15.955716 15.956687 15.956864 15.957501 15.954657 15.956767 15.957236 15.955015 15.956241 2.500445 2.855856 1.298333 1.323937 1.382536 1.399630 1.385995 1.412363 1.421422 1.423246 1.372788 1.376233 1.420077 1.626464 1.427834 1.428044 1.336147 1.430410 1.530518 1.373743 1.260465 1.157103 1.100538 1.131712 1.659598 1.546976 1.235098 1.063158 0.996282 1.154673 1.160827 1.128503 1.076045 1.166131 1.092068 1.328147 1.309826 1.423692 1.122416 1.158512 1.186850 1.305012 1.223961 1.232148 1.167569 1.181173 1.375915 1.346807 1.286844 1.259900 1.216913 1.191021 1.390251 1.660990 1.768562 1.405397 1.330768 1.371731 1.438104 1.548256 2.301927 1.214106 2.291731 1.397452 1.525634 1.132387 1.098830 1.140655 1.094631 1.096263 1.170107 1.250870 1.039517 1.120404 1.148144 1.159279 1.138977 1.137930 1.381974 1.251907 1.292362 1.135699 1.202304 1.215214 1.390797 1.304184 1.164837 1.178908 1.279750 1.096758 1.261420 1.289293 1.307640 1.191004 1.254417 1.340811 1.225554 1.396389 1.236590 1.282248 1.414643 1.312264 1.340853 1.358168 1.260263 1.367731 1.407833 1.468016 1.321869 1.436491 1.388476 1.435451 1.339282 1.510334 1.479811 1.675429 1.593704 1.453961 1.544384 1.752537 1.402976 1.767794 1.548373 1.421724 1.883928 1.731752 1.714994 1.701273 1.921875 1.830079 1.919403 1.655948 2.026697 2.012560 1.966732 2.133458 1.786992 2.004085 1.917050 2.294334 2.088873 2.050542 2.096058 2.059812 2.326153 2.222892 2.137569 2.212833 2.071022 2.223634 1.987549 2.568578 2.056825 2.094571 2.136185 2.299874 2.088810 1.907650 2.073368 1.917463 2.156839 2.245794 1.952679 2.167136 2.254162 1.982631 1.908013 2.580443 2.095730 2.255100 1.970797 2.070942 2.304701 2.236423 2.287088 2.236907 2.182884 2.326325 2.611278 2.244658 2.186298 2.747203 2.688039 2.805494 2.604535 2.757724 2.644290 2.799866 2.874069 2.841569 2.678267 2.949026 2.840401 3.071470 3.033921 2.989138 3.027194 3.029192 3.058066 2.944974 2.881294 2.986089 2.563237 2.777539 2.919754 2.753292 2.720196 2.880545 2.730307 2.743611 2.746264 2.714648 2.720106 2.791082 2.772408 2.678356 2.776173 2.718809 2.750777 2.731182 2.733371 2.864242 2.785682 2.817540 2.876969 2.890789 2.802421 2.837616 2.841943 2.789992 2.946305 3.010805 3.303416 3.033341 3.099107 2.975450 3.139575 3.701656 4.577370 5.239393 57.412666 57.405225 57.418120 57.409936 57.408591 57.399092 57.404201 57.409173 57.400674 57.406467 57.394105 57.383507 57.387493 57.382639 57.390086 57.387363 57.397734 57.404446 57.391729 57.402988 105.851551 105.838872</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">9.255423686247D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT10105.800S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-04-14T15:46:32.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="284">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
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                  <bond atomRefs2="a20 a46" order="S"/>
                  <bond atomRefs2="a21 a49" order="S"/>
                  <bond atomRefs2="a21 a50" order="S"/>
                  <bond atomRefs2="a21 a48" order="S"/>
                  <bond atomRefs2="a22 a53" order="S"/>
                  <bond atomRefs2="a22 a51" order="S"/>
                  <bond atomRefs2="a22 a52" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">272.21279999999985</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C20H32O2/c1-5-18(2)12-9-15-14(13-18)7-8-16-19(15,3)10-6-11-20(16,4)17(21)22/h7,15-16,21H,5-6,8-13H2,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,21,15,18,20,13,17,10,9,7,11,16,14,8,5,4,19,12,3,6,1,2/CRV:7.3,14.3,17.3,22.1/rA:54OO1CCCCCC3CCCCCCCCC3CC3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s3;s5;s5;s4;s6;;s7s11;s8s12;s3;s9s12;s8s10;s6;s1s2s6;s12;s12;s20;s4;s5;s7;s7;s9;s9;s10;s10;s11;s11;s13;s13;s14;s14;s15;s15;s15;s16;s16;s17;s18;s18;s18;s20;s20;s21;s21;s21;s22;s22;s22;s1;/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-KIMIK2065</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000288362</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">14-Apr-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">156</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C20H32O2)]</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="3.64287"
                        y3="-0.13331"
                        z3="2.16603"/>
                  <atom elementType="O"
                        id="a2"
                        x3="4.66563"
                        y3="1.21364"
                        z3="0.59191"/>
                  <atom elementType="C"
                        id="a3"
                        x3="0.72333"
                        y3="0.64099"
                        z3="0.07277"/>
                  <atom elementType="C"
                        id="a4"
                        x3="1.54028"
                        y3="-0.70227"
                        z3="0.22308"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.79162"
                        y3="0.3935"
                        z3="0.46561"/>
                  <atom elementType="C"
                        id="a6"
                        x3="3.06435"
                        y3="-0.54951"
                        z3="-0.16954"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.88402"
                        y3="1.15378"
                        z3="-1.39314"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.35403"
                        y3="-0.98723"
                        z3="0.14797"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.76307"
                        y3="1.47218"
                        z3="-0.10787"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.89774"
                        y3="-1.85522"
                        z3="-0.60106"/>
                  <atom elementType="C"
                        id="a11"
                        x3="3.21246"
                        y3="0.06599"
                        z3="-1.59004"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.80109"
                        y3="-0.12128"
                        z3="0.01388"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.36466"
                        y3="1.33924"
                        z3="-1.80747"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.80821"
                        y3="-1.20895"
                        z3="0.53802"/>
                  <atom elementType="C"
                        id="a15"
                        x3="1.23125"
                        y3="1.72833"
                        z3="1.0672"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.21237"
                        y3="1.2726"
                        z3="0.38687"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-0.58934"
                        y3="-1.98238"
                        z3="-0.36848"/>
                  <atom elementType="C"
                        id="a18"
                        x3="3.80395"
                        y3="-1.93064"
                        z3="-0.12987"/>
                  <atom elementType="C"
                        id="a19"
                        x3="3.84741"
                        y3="0.29826"
                        z3="0.84197"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-5.17015"
                        y3="-0.34344"
                        z3="0.72843"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-3.96467"
                        y3="-0.26629"
                        z3="-1.52168"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-6.31631"
                        y3="0.6080"
                        z3="0.31966"/>
                  <atom elementType="H"
                        id="a23"
                        x3="1.4973"
                        y3="-1.00245"
                        z3="1.28951"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-0.84581"
                        y3="0.50114"
                        z3="1.57556"/>
                  <atom elementType="H"
                        id="a25"
                        x3="0.36207"
                        y3="2.12212"
                        z3="-1.50911"/>
                  <atom elementType="H"
                        id="a26"
                        x3="0.38989"
                        y3="0.44482"
                        z3="-2.08829"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-1.74872"
                        y3="1.43413"
                        z3="-1.21259"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-1.41696"
                        y3="2.48407"
                        z3="0.17999"/>
                  <atom elementType="H"
                        id="a29"
                        x3="1.37201"
                        y3="-2.8136"
                        z3="-0.31598"/>
                  <atom elementType="H"
                        id="a30"
                        x3="1.10588"
                        y3="-1.73022"
                        z3="-1.68441"/>
                  <atom elementType="H"
                        id="a31"
                        x3="2.91049"
                        y3="-0.70349"
                        z3="-2.32727"/>
                  <atom elementType="H"
                        id="a32"
                        x3="4.27849"
                        y3="0.2915"
                        z3="-1.77787"/>
                  <atom elementType="H"
                        id="a33"
                        x3="2.81719"
                        y3="2.17737"
                        z3="-1.24556"/>
                  <atom elementType="H"
                        id="a34"
                        x3="2.41187"
                        y3="1.62505"
                        z3="-2.87654"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-3.14129"
                        y3="-2.21151"
                        z3="0.20319"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-2.87263"
                        y3="-1.20805"
                        z3="1.64965"/>
                  <atom elementType="H"
                        id="a37"
                        x3="2.2187"
                        y3="2.1403"
                        z3="0.80407"/>
                  <atom elementType="H"
                        id="a38"
                        x3="0.52797"
                        y3="2.58152"
                        z3="1.08737"/>
                  <atom elementType="H"
                        id="a39"
                        x3="1.29484"
                        y3="1.31875"
                        z3="2.09198"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-3.23811"
                        y3="1.38227"
                        z3="1.49278"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-3.85405"
                        y3="2.07421"
                        z3="-0.02824"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-1.04981"
                        y3="-2.95595"
                        z3="-0.5930"/>
                  <atom elementType="H"
                        id="a43"
                        x3="3.62689"
                        y3="-2.45231"
                        z3="0.82645"/>
                  <atom elementType="H"
                        id="a44"
                        x3="3.46318"
                        y3="-2.57321"
                        z3="-0.95882"/>
                  <atom elementType="H"
                        id="a45"
                        x3="4.89378"
                        y3="-1.78668"
                        z3="-0.25092"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-5.00712"
                        y3="-0.25921"
                        z3="1.82368"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-5.49094"
                        y3="-1.3903"
                        z3="0.54239"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-2.98508"
                        y3="-0.31161"
                        z3="-2.02982"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-4.50682"
                        y3="-1.19977"
                        z3="-1.76751"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-4.53199"
                        y3="0.57947"
                        z3="-1.95221"/>
                  <atom elementType="H"
                        id="a51"
                        x3="-6.06522"
                        y3="1.66487"
                        z3="0.52389"/>
                  <atom elementType="H"
                        id="a52"
                        x3="-6.55784"
                        y3="0.51794"
                        z3="-0.75488"/>
                  <atom elementType="H"
                        id="a53"
                        x3="-7.23572"
                        y3="0.37114"
                        z3="0.88664"/>
                  <atom elementType="H"
                        id="a54"
                        x3="4.21889"
                        y3="0.41271"
                        z3="2.76714"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a19" order="S"/>
                  <bond atomRefs2="a1 a54" order="S"/>
                  <bond atomRefs2="a2 a19" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a23" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a24" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a26" order="S"/>
                  <bond atomRefs2="a7 a25" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a9 a16" order="S"/>
                  <bond atomRefs2="a9 a28" order="S"/>
                  <bond atomRefs2="a9 a27" order="S"/>
                  <bond atomRefs2="a10 a17" order="S"/>
                  <bond atomRefs2="a10 a30" order="S"/>
                  <bond atomRefs2="a10 a29" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a31" order="S"/>
                  <bond atomRefs2="a11 a32" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a20" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a21" order="S"/>
                  <bond atomRefs2="a13 a34" order="S"/>
                  <bond atomRefs2="a13 a33" order="S"/>
                  <bond atomRefs2="a14 a36" order="S"/>
                  <bond atomRefs2="a14 a35" order="S"/>
                  <bond atomRefs2="a15 a38" order="S"/>
                  <bond atomRefs2="a15 a39" order="S"/>
                  <bond atomRefs2="a15 a37" order="S"/>
                  <bond atomRefs2="a16 a40" order="S"/>
                  <bond atomRefs2="a16 a41" order="S"/>
                  <bond atomRefs2="a17 a42" order="S"/>
                  <bond atomRefs2="a18 a45" order="S"/>
                  <bond atomRefs2="a18 a43" order="S"/>
                  <bond atomRefs2="a18 a44" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a47" order="S"/>
                  <bond atomRefs2="a20 a46" order="S"/>
                  <bond atomRefs2="a21 a49" order="S"/>
                  <bond atomRefs2="a21 a50" order="S"/>
                  <bond atomRefs2="a21 a48" order="S"/>
                  <bond atomRefs2="a22 a53" order="S"/>
                  <bond atomRefs2="a22 a51" order="S"/>
                  <bond atomRefs2="a22 a52" order="S"/>
               </bondArray>
               <formula concise="C20H32O2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">272.21279999999985</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/C20H32O2/c1-5-18(2)12-9-15-14(13-18)7-8-16-19(15,3)10-6-11-20(16,4)17(21)22/h7,15-16,21H,5-6,8-13H2,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,21,15,18,20,13,17,10,9,7,11,16,14,8,5,4,19,12,3,6,1,2/CRV:7.3,14.3,17.3,22.1/rA:54OO1CCCCCC3CCCCCCCCC3CC3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s3;s5;s5;s4;s6;;s7s11;s8s12;s3;s9s12;s8s10;s6;s1s2s6;s12;s12;s20;s4;s5;s7;s7;s9;s9;s10;s10;s11;s11;s13;s13;s14;s14;s15;s15;s15;s16;s16;s17;s18;s18;s18;s20;s20;s21;s21;s21;s22;s22;s22;s1;/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-20289.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=000288362-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000288362</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="54">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="54">16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="54">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 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="54">0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="54">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000548 0.000124 0.078803 0.023489</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">NO YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-3.570696e-05</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">2001.8583060796</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">284</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">656</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">284</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">84</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">84</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">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</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.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C20H32O2</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="3.694634"
                                 y3="-0.137359"
                                 z3="-2.144234">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="4.69452"
                                 y3="-1.288229"
                                 z3="-0.408181">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="0.753668"
                                 y3="-0.625956"
                                 z3="0.00448">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="1.583174"
                                 y3="0.682327"
                                 z3="-0.303173">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.756249"
                                 y3="-0.417095"
                                 z3="-0.428134">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="3.103036"
                                 y3="0.567373"
                                 z3="0.117652">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.899469"
                                 y3="-0.955753"
                                 z3="1.523573">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.309044"
                                 y3="0.996476"
                                 z3="-0.287246">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.741003"
                                 y3="-1.409584"
                                 z3="0.26568">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.944693"
                                 y3="1.932771"
                                 z3="0.367706">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.235703"
                                 y3="0.130168"
                                 z3="1.604213">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.764343"
                                 y3="0.172329"
                                 z3="-0.067652">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.375469"
                                 y3="-1.100152"
                                 z3="1.969613">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.758441"
                                 y3="1.179639"
                                 z3="-0.713436">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.259331"
                                 y3="-1.831209"
                                 z3="-0.844545">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.184962"
                                 y3="-1.26131"
                                 z3="-0.261632">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-0.539548"
                                 y3="2.041721"
                                 z3="0.109149">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.854735"
                                 y3="1.927443"
                                 z3="-0.085484">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="3.885996"
                                 y3="-0.404336"
                                 z3="-0.775535">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-5.126303"
                                 y3="0.315362"
                                 z3="-0.815227">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-3.937643"
                                 y3="0.506357"
                                 z3="1.437043">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-6.283487"
                                 y3="-0.569779"
                                 z3="-0.301934">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="1.550395"
                                 y3="0.849366"
                                 z3="-1.398732">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-0.803429"
                                 y3="-0.660033"
                                 z3="-1.51683">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="0.368408"
                                 y3="-1.898457"
                                 z3="1.753465">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="0.406491"
                                 y3="-0.162909"
                                 z3="2.122246">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-1.734223"
                                 y3="-1.236048"
                                 z3="1.35742">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-1.401546"
                                 y3="-2.451822"
                                 z3="0.107242">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="1.429193"
                                 y3="2.845154"
                                 z3="-0.029164">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="1.144004"
                                 y3="1.940391"
                                 z3="1.459866">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="2.935088"
                                 y3="0.986771"
                                 z3="2.238758">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="4.298386"
                                 y3="-0.078667"
                                 z3="1.827023">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="2.824782"
                                 y3="-2.004463"
                                 z3="1.518718">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="2.412575"
                                 y3="-1.252641"
                                 z3="3.066062">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-3.085283"
                                 y3="2.218291"
                                 z3="-0.507127">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-2.814918"
                                 y3="1.042502"
                                 z3="-1.817008">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="2.241298"
                                 y3="-2.215227"
                                 z3="-0.524729">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="0.548906"
                                 y3="-2.6750"
                                 z3="-0.765398">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="1.333754"
                                 y3="-1.551295"
                                 z3="-1.911356">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-3.20374"
                                 y3="-1.505976"
                                 z3="-1.345848">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-3.836456"
                                 y3="-2.000841"
                                 z3="0.24363">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-0.993228"
                                 y3="3.039007"
                                 z3="0.208508">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="3.6890"
                                 y3="2.328858"
                                 z3="-1.100098">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="3.513574"
                                 y3="2.669685"
                                 z3="0.655365">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="4.942391"
                                 y3="1.791143"
                                 z3="0.061214">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-4.956177"
                                 y3="0.095803"
                                 z3="-1.890443">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-5.439411"
                                 y3="1.379576"
                                 z3="-0.761921">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-2.961349"
                                 y3="0.606353"
                                 z3="1.943716">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-4.4735"
                                 y3="1.467109"
                                 z3="1.561816">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-4.515268"
                                 y3="-0.275652"
                                 z3="1.963653">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-6.040024"
                                 y3="-1.645637"
                                 z3="-0.372628">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-6.531904"
                                 y3="-0.346393"
                                 z3="0.751377">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="-7.19675"
                                 y3="-0.397446"
                                 z3="-0.901213">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="4.270224"
                                 y3="-0.757559"
                                 z3="-2.668937">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a19" order="S"/>
                           <bond atomRefs2="a1 a54" order="S"/>
                           <bond atomRefs2="a2 a19" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a23" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a24" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a26" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a9 a16" order="S"/>
                           <bond atomRefs2="a9 a28" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a10 a30" order="S"/>
                           <bond atomRefs2="a10 a29" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a31" order="S"/>
                           <bond atomRefs2="a11 a32" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a20" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a13 a34" order="S"/>
                           <bond atomRefs2="a13 a33" order="S"/>
                           <bond atomRefs2="a14 a36" order="S"/>
                           <bond atomRefs2="a14 a35" order="S"/>
                           <bond atomRefs2="a15 a38" order="S"/>
                           <bond atomRefs2="a15 a39" order="S"/>
                           <bond atomRefs2="a15 a37" order="S"/>
                           <bond atomRefs2="a16 a40" order="S"/>
                           <bond atomRefs2="a16 a41" order="S"/>
                           <bond atomRefs2="a17 a42" order="S"/>
                           <bond atomRefs2="a18 a45" order="S"/>
                           <bond atomRefs2="a18 a43" order="S"/>
                           <bond atomRefs2="a18 a44" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a47" order="S"/>
                           <bond atomRefs2="a20 a46" order="S"/>
                           <bond atomRefs2="a21 a49" order="S"/>
                           <bond atomRefs2="a21 a50" order="S"/>
                           <bond atomRefs2="a21 a48" order="S"/>
                           <bond atomRefs2="a22 a53" order="S"/>
                           <bond atomRefs2="a22 a51" order="S"/>
                           <bond atomRefs2="a22 a52" order="S"/>
                        </bondArray>
                        <formula concise="C20H32O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">272.21279999999985</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C20H32O2/c1-5-18(2)12-9-15-14(13-18)7-8-16-19(15,3)10-6-11-20(16,4)17(21)22/h7,15-16,21H,5-6,8-13H2,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,21,15,18,20,13,17,10,9,7,11,16,14,8,5,4,19,12,3,6,1,2/CRV:7.3,14.3,17.3,22.1/rA:54OO1CCCCCC3CCCCCCCCC3CC3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s3;s5;s5;s4;s6;;s7s11;s8s12;s3;s9s12;s8s10;s6;s1s2s6;s12;s12;s20;s4;s5;s7;s7;s9;s9;s10;s10;s11;s11;s13;s13;s14;s14;s15;s15;s15;s16;s16;s17;s18;s18;s18;s20;s20;s21;s21;s21;s22;s22;s22;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.6851507 0.1458534 0.1415405</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= 19306 NPrTT= 95824 LenC2= 17180 LenP2D= 54317.</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= 284 RedAO= T EigKep= 8.33D-04 NBF= 284</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 284</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= 274 274 274 274 274 MxSgAt= 54 MxSgA2= 54.</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">-929.955163188227</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-930.039792073871</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.084628885645</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-930.389141022325</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.349348948454</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-928.970462587889</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.418678434436</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-930.356717526291</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.386254938402</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-930.523144166671</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.166426640380</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-930.523400942837</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000256776166</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-930.523948883110</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000547940273</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-930.523972213572</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000023330462</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-930.524542154701</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000569941129</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-930.524545844764</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003690062</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-930.524543917947</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001926817</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-930.524547943336</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004025389</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-930.524548131807</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000188471</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-930.524548139936</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000008130</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-930.524548140594</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000658</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-930.524548140684</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000090</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-930.524548140717</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000034</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">-930.524548141</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">9.255414918777e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.167776562045e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.309852215947e+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">IVT=      264514 IEndB=      264514 NGot=   402653184 MDV=   402486251</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402486251 LenY=   402405154</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">Fock matrices will be formed incrementally for  20 cycles.</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=    54.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     55 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=11111111111111111111111111111111111111111111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=1111</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= 402652356 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="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">IRaf= 790000000 NMat= 165 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 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= 500 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 165 NMatS0= 165 NMatT0= 0 NMatD0= 165 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Integrals replicated using symmetry in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 165 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">162 vectors produced by pass 0 Test12= 1.68D-14 1.00D-09 XBig12= 2.28D+02 6.11D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 162 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">162 vectors produced by pass 1 Test12= 1.68D-14 1.00D-09 XBig12= 6.25D+01 3.11D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">162 vectors produced by pass 2 Test12= 1.68D-14 1.00D-09 XBig12= 1.23D-01 3.46D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">162 vectors produced by pass 3 Test12= 1.68D-14 1.00D-09 XBig12= 3.36D-05 3.89D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">70 vectors produced by pass 4 Test12= 1.68D-14 1.00D-09 XBig12= 2.78D-09 3.06D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 5 Test12= 1.68D-14 1.00D-09 XBig12= 1.72D-13 2.26D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">1 vectors produced by pass 6 Test12= 1.68D-14 1.00D-09 XBig12= 3.88D-16 1.22D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 7.39D-15</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 722 with 165 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 212.41 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">260.831 5.252 196.788 5.825 2.702 179.599</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">362.916 4.842 362.662 19.464 7.477 331.914</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">PT11363.100S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-04-14T16:34:09.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="84">-18.80574 -18.76166 -10.03085 -9.92805 -9.90690 -9.90311 -9.90067 -9.89567 -9.89200 -9.89072 -9.88957 -9.88793 -9.88530 -9.88510 -9.88501 -9.88370 -9.88271 -9.88257 -9.88116 -9.87746 -9.87270 -9.87251 -1.01215 -0.93019 -0.78040 -0.75812 -0.72685 -0.70785 -0.68527 -0.67661 -0.65222 -0.64586 -0.61017 -0.60453 -0.60053 -0.59344 -0.55754 -0.55343 -0.53992 -0.52251 -0.50055 -0.48114 -0.46272 -0.44404 -0.43616 -0.41699 -0.41484 -0.40674 -0.40364 -0.39792 -0.39646 -0.38800 -0.38376 -0.37356 -0.36755 -0.36372 -0.35958 -0.35248 -0.34748 -0.34520 -0.33738 -0.33535 -0.33079 -0.32592 -0.32396 -0.31968 -0.31508 -0.30913 -0.30417 -0.29860 -0.29532 -0.29285 -0.28891 -0.28331 -0.27595 -0.27216 -0.26887 -0.26306 -0.26166 -0.24821 -0.24009 -0.23742 -0.22385 -0.19243</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="200">-0.04834 -0.00359 0.03723 0.07749 0.07904 0.09016 0.09351 0.09560 0.09933 0.10194 0.11199 0.11333 0.11803 0.12256 0.12687 0.12721 0.13007 0.13372 0.13869 0.14125 0.14400 0.14664 0.15011 0.15285 0.15375 0.15621 0.16089 0.16571 0.17165 0.17672 0.17770 0.18264 0.18497 0.18694 0.19513 0.19620 0.19784 0.20081 0.20348 0.21060 0.21329 0.21735 0.22058 0.22549 0.23166 0.23340 0.23644 0.24116 0.24338 0.24967 0.25653 0.26245 0.26675 0.26904 0.27858 0.28238 0.28686 0.29399 0.29820 0.30848 0.31073 0.31780 0.32500 0.33384 0.33881 0.34606 0.35107 0.35728 0.36371 0.36934 0.37340 0.38054 0.38472 0.39171 0.39447 0.40590 0.40784 0.41387 0.42654 0.43115 0.43732 0.44109 0.44999 0.45341 0.45645 0.47068 0.47471 0.48217 0.49092 0.49276 0.49912 0.51052 0.52052 0.52652 0.53085 0.53275 0.53885 0.55808 0.55894 0.57109 0.57477 0.58265 0.59299 0.60363 0.61026 0.61898 0.63108 0.64058 0.65393 0.67436 0.69737 0.70356 0.71767 0.72894 0.73247 0.76644 0.78509 0.79880 0.82612 0.83184 0.85009 0.85808 0.87477 0.88785 0.90511 0.92230 0.92909 0.94202 0.95398 0.96253 0.96434 0.98687 0.99873 1.00907 1.01482 1.02273 1.03376 1.04122 1.04932 1.05925 1.06645 1.08459 1.08932 1.09096 1.09865 1.11323 1.12477 1.13089 1.14457 1.15693 1.16037 1.17706 1.17990 1.18828 1.19713 1.20343 1.22058 1.22969 1.23347 1.24604 1.26708 1.27301 1.28021 1.28803 1.31813 1.35315 1.36501 1.36834 1.40484 1.43524 1.45848 1.47998 1.50467 1.50815 1.57418 1.64873 1.69699 1.78619 22.40720 22.47884 22.53560 22.56055 22.60846 22.61833 22.63358 22.64200 22.65340 22.66715 22.67608 22.68903 22.69239 22.69736 22.72342 22.73019 22.73941 22.75186 22.78640 22.79756 41.49105 41.57448</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="54">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="54">O O C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="54">-0.428160 -0.223588 0.373937 -0.207229 -0.208060 0.289910 -0.511739 0.516056 -0.493529 -0.531862 -0.474179 0.459037 -0.472830 -0.710091 -0.833878 -0.521599 -0.517827 -0.780515 0.064582 -0.416074 -0.798588 -0.741498 0.257730 0.189955 0.222340 0.218794 0.235766 0.202516 0.229235 0.228003 0.195588 0.228426 0.230946 0.199530 0.217681 0.206344 0.247121 0.218014 0.222936 0.190482 0.213840 0.217881 0.242830 0.234581 0.224986 0.195845 0.199743 0.231763 0.208416 0.217344 0.224319 0.225407 0.213365 0.375998</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="22">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="22">O O C C C C C C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="22">-0.052162 -0.223588 0.373937 0.050501 -0.018105 0.289910 -0.070605 0.516056 -0.055247 -0.074624 -0.050166 0.459037 -0.042353 -0.286067 -0.145807 -0.117278 -0.299946 -0.078118 0.064582 -0.020486 -0.141064 -0.078407</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">-4.80978490e-01 3.45828914e-01 -2.32804488e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.60831332e+02 5.25226437e+00 1.96788224e+02 5.82514404e+00 2.70151212e+00 1.79599216e+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">-5.8736 -0.0008 -0.0001 0.0003 8.6873 20.1198 46.9576 59.5039 83.3021</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="156">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="156">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="156">46.2191 58.9410 83.2861 94.4270 102.9873 117.1110 132.6203 168.6325 175.1980 207.5791 214.8849 228.9388 234.2546 250.6165 258.7837 270.6297 280.1035 293.9748 299.3230 304.2545 310.5590 321.1468 334.0610 353.4330 364.4616 378.0828 399.3047 405.5599 413.7487 456.4535 466.9658 472.5338 502.1527 516.4223 527.1428 573.3752 589.0368 599.9765 638.5040 670.3671 690.2713 714.3518 727.4613 745.8895 776.0752 785.9044 821.1316 829.1052 845.9926 866.9898 873.1782 892.1306 898.0947 913.4793 915.3671 952.3351 957.3649 963.1871 975.1558 992.3035 997.8487 1005.8208 1016.3505 1020.6862 1029.0680 1037.4850 1051.5052 1062.6499 1073.7307 1078.3520 1093.0362 1102.5181 1120.6294 1134.5436 1145.5398 1149.9132 1162.6279 1166.7251 1180.2132 1194.9404 1206.5890 1211.0111 1225.1690 1236.0763 1242.8669 1260.5560 1269.7265 1279.1759 1289.0378 1297.6413 1307.5582 1310.5424 1319.4093 1325.5988 1332.0254 1336.1307 1338.9542 1340.7605 1343.5521 1347.3929 1358.3279 1371.6762 1384.1065 1385.5083 1393.1914 1396.8470 1448.1462 1454.2138 1456.5174 1458.9881 1461.7825 1469.2051 1471.6449 1474.5674 1475.6984 1479.7860 1486.1695 1487.2082 1490.3351 1491.3512 1494.8775 1507.1092 1637.9437 1702.6907 2895.8180 2925.8449 2947.8601 2951.3261 2956.3432 2968.6521 2971.7170 2980.4325 2982.2334 2985.2800 2985.7561 2987.8600 2993.0173 2994.6751 2999.9541 3009.0919 3020.3468 3020.9526 3029.2299 3040.8406 3045.1635 3055.6410 3060.0028 3064.1766 3069.0287 3075.1461 3078.1427 3079.1716 3087.1590 3100.2660 3100.3681 3511.1508</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="156">3.8768 3.1358 7.4863 3.3349 3.0477 3.6184 2.5727 3.2018 1.7186 1.6709 2.4877 3.1068 2.0445 2.1034 1.3166 1.8816 1.8984 2.5277 2.4572 1.7870 1.9427 1.5252 2.1005 2.7035 2.2195 2.8323 2.6662 2.0487 2.9332 2.9725 2.8633 3.5871 3.1041 3.4580 2.7926 2.9347 1.5804 2.0939 2.3843 3.6929 3.0569 2.4649 4.5089 2.5694 1.2106 2.2583 1.6047 2.3586 1.7581 1.8472 1.9310 1.8294 2.3339 2.0537 1.7640 1.9602 1.7629 1.7837 1.7365 1.8132 1.8930 2.0765 2.0486 2.1487 1.8816 2.1908 2.9380 2.1790 1.8761 1.9532 1.5405 2.2463 1.9840 1.7074 2.0308 2.0118 1.7814 1.6307 2.4436 1.7975 1.5982 1.6079 1.7559 1.4488 1.7321 1.5944 1.5983 1.4530 1.3181 1.4060 1.6364 1.3841 1.3836 1.4432 1.4540 1.5793 1.5360 1.4721 1.4159 1.5113 1.4376 1.7142 1.2306 1.1964 1.2086 1.1928 1.0893 1.0832 1.0788 1.0864 1.0674 1.0690 1.0735 1.0632 1.0584 1.0797 1.0500 1.0610 1.0600 1.0667 1.0608 1.0532 8.2819 7.6047 1.0803 1.0645 1.0616 1.0603 1.0652 1.0616 1.0370 1.0361 1.0446 1.0446 1.0507 1.0586 1.0733 1.0711 1.1002 1.0953 1.0929 1.0958 1.0974 1.0988 1.1002 1.1013 1.0985 1.0981 1.0984 1.0986 1.0985 1.0991 1.0906 1.0992 1.0965 1.0639</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="156">0.0049 0.0064 0.0306 0.0175 0.0190 0.0292 0.0267 0.0536 0.0311 0.0424 0.0677 0.0959 0.0661 0.0778 0.0519 0.0812 0.0878 0.1287 0.1297 0.0975 0.1104 0.0927 0.1381 0.1990 0.1737 0.2385 0.2505 0.1985 0.2958 0.3649 0.3679 0.4719 0.4612 0.5434 0.4572 0.5684 0.3231 0.4441 0.5727 0.9778 0.8582 0.7411 1.4059 0.8422 0.4296 0.8218 0.6375 0.9553 0.7414 0.8181 0.8674 0.8578 1.1091 1.0097 0.8709 1.0474 0.9520 0.9750 0.9729 1.0520 1.1105 1.2377 1.2468 1.3189 1.1740 1.3893 1.9140 1.4497 1.2743 1.3382 1.0844 1.6088 1.4680 1.2949 1.5702 1.5673 1.4187 1.3078 2.0054 1.5122 1.3709 1.3893 1.5529 1.3042 1.5764 1.4927 1.5182 1.4008 1.2904 1.3949 1.6484 1.4007 1.4192 1.4942 1.5200 1.6611 1.6225 1.5592 1.5059 1.6166 1.5627 1.9002 1.3890 1.3532 1.3822 1.3712 1.3460 1.3497 1.3484 1.3625 1.3438 1.3595 1.3699 1.3621 1.3580 1.3930 1.3663 1.3827 1.3872 1.3978 1.3966 1.4094 13.0911 12.9898 5.3375 5.3688 5.4355 5.4417 5.4854 5.5120 5.3959 5.4229 5.4738 5.4849 5.5188 5.5681 5.6646 5.6593 5.8339 5.8432 5.8744 5.8922 5.9329 5.9864 6.0112 6.0583 6.0601 6.0747 6.0956 6.1209 6.1324 6.1395 6.1242 6.2249 6.2098 7.7277</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="156">0.0227 0.2308 0.6806 0.2912 0.1581 0.1756 0.0526 0.0656 0.1872 0.1379 0.3437 0.0862 1.1569 0.5974 0.0376 0.3008 0.8129 0.9950 0.4594 0.1695 0.8221 0.4075 0.3643 4.3806 0.2555 0.5582 0.8620 0.2528 2.1838 3.0295 3.0820 1.0818 0.3265 4.3572 8.3323 10.1036 65.7564 57.5829 7.0653 6.6405 0.9761 0.8277 21.9579 15.6648 5.4225 0.9887 14.5697 2.3736 13.2358 4.0421 1.4303 1.5455 0.0385 0.5752 1.8106 21.1488 11.0232 3.6999 2.6325 2.6780 18.2038 71.4308 92.4182 6.2681 34.2378 8.3106 3.1365 2.7401 31.9649 0.6488 1.9243 1.2778 1.5387 3.6438 6.1217 17.6295 7.0623 0.6830 0.3233 5.6141 3.2077 0.9662 0.1607 1.2581 7.0316 1.0741 7.6077 2.5754 0.6692 1.9171 3.4766 1.1341 4.4386 3.0751 0.1161 2.7766 2.0348 1.2118 1.0868 1.9091 2.8134 2.3242 14.9631 14.2043 22.8147 19.3306 4.8728 1.5488 5.0554 15.5128 2.8999 9.7843 3.8770 7.5448 13.5570 18.0023 15.6928 6.8546 17.9482 12.3768 6.9678 7.5397 182.5802 3.1376 22.0358 28.5269 31.1558 69.3995 27.9809 35.4687 18.1030 38.7714 17.9831 12.9252 19.2897 52.4796 49.2578 5.9609 9.9982 47.4153 37.7654 47.3581 21.7768 36.8557 47.6840 39.4746 25.4546 30.2646 69.3880 37.1930 33.6139 42.8107 41.3584 25.6935 22.3825 22.2414</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="54">8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
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                        x3="1.105883"
                        y3="-1.730217"
                        z3="-1.684411"/>
                  <atom elementType="H"
                        id="a31"
                        x3="2.91049"
                        y3="-0.703487"
                        z3="-2.327267"/>
                  <atom elementType="H"
                        id="a32"
                        x3="4.278491"
                        y3="0.291501"
                        z3="-1.777872"/>
                  <atom elementType="H"
                        id="a33"
                        x3="2.817186"
                        y3="2.177366"
                        z3="-1.245562"/>
                  <atom elementType="H"
                        id="a34"
                        x3="2.411866"
                        y3="1.625051"
                        z3="-2.87654"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-3.141291"
                        y3="-2.211511"
                        z3="0.203189"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-2.872629"
                        y3="-1.208049"
                        z3="1.64965"/>
                  <atom elementType="H"
                        id="a37"
                        x3="2.2187"
                        y3="2.140304"
                        z3="0.80407"/>
                  <atom elementType="H"
                        id="a38"
                        x3="0.527967"
                        y3="2.581516"
                        z3="1.087367"/>
                  <atom elementType="H"
                        id="a39"
                        x3="1.294841"
                        y3="1.318749"
                        z3="2.091978"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-3.238109"
                        y3="1.382266"
                        z3="1.492781"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-3.854053"
                        y3="2.074208"
                        z3="-0.028236"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-1.049809"
                        y3="-2.955952"
                        z3="-0.592997"/>
                  <atom elementType="H"
                        id="a43"
                        x3="3.626893"
                        y3="-2.452309"
                        z3="0.826449"/>
                  <atom elementType="H"
                        id="a44"
                        x3="3.463176"
                        y3="-2.573208"
                        z3="-0.958815"/>
                  <atom elementType="H"
                        id="a45"
                        x3="4.893778"
                        y3="-1.78668"
                        z3="-0.250915"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-5.007116"
                        y3="-0.259208"
                        z3="1.823675"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-5.490938"
                        y3="-1.3903"
                        z3="0.542386"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-2.985076"
                        y3="-0.311609"
                        z3="-2.029815"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-4.506823"
                        y3="-1.199771"
                        z3="-1.767509"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-4.531994"
                        y3="0.579466"
                        z3="-1.952212"/>
                  <atom elementType="H"
                        id="a51"
                        x3="-6.065219"
                        y3="1.664869"
                        z3="0.523888"/>
                  <atom elementType="H"
                        id="a52"
                        x3="-6.557841"
                        y3="0.517943"
                        z3="-0.754882"/>
                  <atom elementType="H"
                        id="a53"
                        x3="-7.23572"
                        y3="0.37114"
                        z3="0.886644"/>
                  <atom elementType="H"
                        id="a54"
                        x3="4.218888"
                        y3="0.412708"
                        z3="2.767136"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a19" order="S"/>
                  <bond atomRefs2="a1 a54" order="S"/>
                  <bond atomRefs2="a2 a19" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a23" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a24" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a26" order="S"/>
                  <bond atomRefs2="a7 a25" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a9 a16" order="S"/>
                  <bond atomRefs2="a9 a28" order="S"/>
                  <bond atomRefs2="a9 a27" order="S"/>
                  <bond atomRefs2="a10 a17" order="S"/>
                  <bond atomRefs2="a10 a30" order="S"/>
                  <bond atomRefs2="a10 a29" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a31" order="S"/>
                  <bond atomRefs2="a11 a32" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a20" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a21" order="S"/>
                  <bond atomRefs2="a13 a34" order="S"/>
                  <bond atomRefs2="a13 a33" order="S"/>
                  <bond atomRefs2="a14 a36" order="S"/>
                  <bond atomRefs2="a14 a35" order="S"/>
                  <bond atomRefs2="a15 a38" order="S"/>
                  <bond atomRefs2="a15 a39" order="S"/>
                  <bond atomRefs2="a15 a37" order="S"/>
                  <bond atomRefs2="a16 a40" order="S"/>
                  <bond atomRefs2="a16 a41" order="S"/>
                  <bond atomRefs2="a17 a42" order="S"/>
                  <bond atomRefs2="a18 a45" order="S"/>
                  <bond atomRefs2="a18 a43" order="S"/>
                  <bond atomRefs2="a18 a44" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a47" order="S"/>
                  <bond atomRefs2="a20 a46" order="S"/>
                  <bond atomRefs2="a21 a49" order="S"/>
                  <bond atomRefs2="a21 a50" order="S"/>
                  <bond atomRefs2="a21 a48" order="S"/>
                  <bond atomRefs2="a22 a53" order="S"/>
                  <bond atomRefs2="a22 a51" order="S"/>
                  <bond atomRefs2="a22 a52" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">272.21279999999985</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C20H32O2/c1-5-18(2)12-9-15-14(13-18)7-8-16-19(15,3)10-6-11-20(16,4)17(21)22/h7,15-16,21H,5-6,8-13H2,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,21,15,18,20,13,17,10,9,7,11,16,14,8,5,4,19,12,3,6,1,2/CRV:7.3,14.3,17.3,22.1/rA:54OO1CCCCCC3CCCCCCCCC3CC3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s3;s5;s5;s4;s6;;s7s11;s8s12;s3;s9s12;s8s10;s6;s1s2s6;s12;s12;s20;s4;s5;s7;s7;s9;s9;s10;s10;s11;s11;s13;s13;s14;s14;s15;s15;s15;s16;s16;s17;s18;s18;s18;s20;s20;s21;s21;s21;s22;s22;s22;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
