<?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-KIMIK2069</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000197669</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">6-Nov-2017</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="4.72727"
                        y3="-2.61149"
                        z3="0.14183"/>
                  <atom elementType="O"
                        id="a2"
                        x3="3.88445"
                        y3="0.44301"
                        z3="-1.76724"/>
                  <atom elementType="O"
                        id="a3"
                        x3="0.5581"
                        y3="-1.03815"
                        z3="-0.67602"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-0.37745"
                        y3="-2.39107"
                        z3="0.88591"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-10.0313"
                        y3="0.05844"
                        z3="0.96467"/>
                  <atom elementType="O"
                        id="a6"
                        x3="-9.10842"
                        y3="1.39228"
                        z3="-0.57935"/>
                  <atom elementType="C"
                        id="a7"
                        x3="2.80738"
                        y3="-0.91981"
                        z3="0.51321"/>
                  <atom elementType="C"
                        id="a8"
                        x3="4.15296"
                        y3="-1.29998"
                        z3="-0.14405"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.71317"
                        y3="0.64966"
                        z3="0.46332"/>
                  <atom elementType="C"
                        id="a10"
                        x3="3.90906"
                        y3="-0.97794"
                        z3="-1.6286"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.8585"
                        y3="-1.67427"
                        z3="-0.49433"/>
                  <atom elementType="C"
                        id="a12"
                        x3="5.49455"
                        y3="-1.41548"
                        z3="0.50207"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.52622"
                        y3="-1.61286"
                        z3="-1.88199"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.8299"
                        y3="1.13734"
                        z3="-1.01803"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.63385"
                        y3="-1.48824"
                        z3="1.91303"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.8713"
                        y3="1.28172"
                        z3="1.27769"/>
                  <atom elementType="C"
                        id="a17"
                        x3="1.37097"
                        y3="1.13744"
                        z3="1.02697"/>
                  <atom elementType="C"
                        id="a18"
                        x3="3.23275"
                        y3="2.57345"
                        z3="-1.17459"/>
                  <atom elementType="C"
                        id="a19"
                        x3="3.85055"
                        y3="2.81563"
                        z3="1.23099"/>
                  <atom elementType="C"
                        id="a20"
                        x3="3.70019"
                        y3="3.33405"
                        z3="-0.17445"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-0.50634"
                        y3="-1.51635"
                        z3="0.05943"/>
                  <atom elementType="C"
                        id="a22"
                        x3="4.09012"
                        y3="4.76427"
                        z3="-0.37666"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-1.72417"
                        y3="-0.78624"
                        z3="-0.34638"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-2.90568"
                        y3="-1.05165"
                        z3="0.23167"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-4.13877"
                        y3="-0.35646"
                        z3="-0.13901"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-5.31988"
                        y3="-0.6336"
                        z3="0.44151"/>
                  <atom elementType="C"
                        id="a27"
                        x3="-6.55243"
                        y3="0.06187"
                        z3="0.07096"/>
                  <atom elementType="C"
                        id="a28"
                        x3="-7.7358"
                        y3="-0.20929"
                        z3="0.64382"/>
                  <atom elementType="C"
                        id="a29"
                        x3="-8.9513"
                        y3="0.51575"
                        z3="0.24086"/>
                  <atom elementType="H"
                        id="a30"
                        x3="4.70642"
                        y3="-1.29093"
                        z3="-2.32547"/>
                  <atom elementType="H"
                        id="a31"
                        x3="1.68646"
                        y3="-2.71831"
                        z3="-0.14904"/>
                  <atom elementType="H"
                        id="a32"
                        x3="6.40278"
                        y3="-1.27198"
                        z3="-0.07964"/>
                  <atom elementType="H"
                        id="a33"
                        x3="5.61264"
                        y3="-1.27178"
                        z3="1.57375"/>
                  <atom elementType="H"
                        id="a34"
                        x3="1.92933"
                        y3="-1.00977"
                        z3="-2.59221"/>
                  <atom elementType="H"
                        id="a35"
                        x3="2.61855"
                        y3="-2.61644"
                        z3="-2.32893"/>
                  <atom elementType="H"
                        id="a36"
                        x3="1.87617"
                        y3="0.92923"
                        z3="-1.55807"/>
                  <atom elementType="H"
                        id="a37"
                        x3="3.07368"
                        y3="-2.49575"
                        z3="1.98446"/>
                  <atom elementType="H"
                        id="a38"
                        x3="3.1146"
                        y3="-0.86941"
                        z3="2.67844"/>
                  <atom elementType="H"
                        id="a39"
                        x3="1.57097"
                        y3="-1.58613"
                        z3="2.17934"/>
                  <atom elementType="H"
                        id="a40"
                        x3="4.84041"
                        y3="0.94441"
                        z3="0.85927"/>
                  <atom elementType="H"
                        id="a41"
                        x3="3.83291"
                        y3="0.93376"
                        z3="2.32585"/>
                  <atom elementType="H"
                        id="a42"
                        x3="0.52532"
                        y3="0.80059"
                        z3="0.41768"/>
                  <atom elementType="H"
                        id="a43"
                        x3="1.20933"
                        y3="0.78336"
                        z3="2.04967"/>
                  <atom elementType="H"
                        id="a44"
                        x3="1.32202"
                        y3="2.23304"
                        z3="1.04737"/>
                  <atom elementType="H"
                        id="a45"
                        x3="3.15322"
                        y3="2.94458"
                        z3="-2.19467"/>
                  <atom elementType="H"
                        id="a46"
                        x3="4.78105"
                        y3="3.20799"
                        z3="1.68852"/>
                  <atom elementType="H"
                        id="a47"
                        x3="3.02228"
                        y3="3.21128"
                        z3="1.85554"/>
                  <atom elementType="H"
                        id="a48"
                        x3="3.76692"
                        y3="5.15648"
                        z3="-1.3503"/>
                  <atom elementType="H"
                        id="a49"
                        x3="5.18333"
                        y3="4.87841"
                        z3="-0.3355"/>
                  <atom elementType="H"
                        id="a50"
                        x3="3.66245"
                        y3="5.41907"
                        z3="0.39336"/>
                  <atom elementType="H"
                        id="a51"
                        x3="-1.5853"
                        y3="-0.04172"
                        z3="-1.13427"/>
                  <atom elementType="H"
                        id="a52"
                        x3="-2.98382"
                        y3="-1.8168"
                        z3="1.01825"/>
                  <atom elementType="H"
                        id="a53"
                        x3="-4.04961"
                        y3="0.40645"
                        z3="-0.91997"/>
                  <atom elementType="H"
                        id="a54"
                        x3="-5.40927"
                        y3="-1.39744"
                        z3="1.22156"/>
                  <atom elementType="H"
                        id="a55"
                        x3="-6.47269"
                        y3="0.83175"
                        z3="-0.71084"/>
                  <atom elementType="H"
                        id="a56"
                        x3="-7.87737"
                        y3="-0.96265"
                        z3="1.42397"/>
                  <atom elementType="H"
                        id="a57"
                        x3="-10.87619"
                        y3="0.52476"
                        z3="0.72064"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a3 a21" order="S"/>
                  <bond atomRefs2="a4 a21" order="S"/>
                  <bond atomRefs2="a5 a29" order="S"/>
                  <bond atomRefs2="a5 a57" order="S"/>
                  <bond atomRefs2="a6 a29" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a9 a16" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a30" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a31" order="S"/>
                  <bond atomRefs2="a12 a32" order="S"/>
                  <bond atomRefs2="a12 a33" order="S"/>
                  <bond atomRefs2="a13 a34" order="S"/>
                  <bond atomRefs2="a13 a35" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a36" order="S"/>
                  <bond atomRefs2="a15 a37" order="S"/>
                  <bond atomRefs2="a15 a39" order="S"/>
                  <bond atomRefs2="a15 a38" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a16 a40" order="S"/>
                  <bond atomRefs2="a16 a41" order="S"/>
                  <bond atomRefs2="a17 a44" order="S"/>
                  <bond atomRefs2="a17 a42" order="S"/>
                  <bond atomRefs2="a17 a43" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a45" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a47" order="S"/>
                  <bond atomRefs2="a19 a46" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a22 a49" order="S"/>
                  <bond atomRefs2="a22 a48" order="S"/>
                  <bond atomRefs2="a22 a50" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a23 a51" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a24 a52" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a25 a53" order="S"/>
                  <bond atomRefs2="a26 a27" order="S"/>
                  <bond atomRefs2="a26 a54" order="S"/>
                  <bond atomRefs2="a27 a28" order="S"/>
                  <bond atomRefs2="a27 a55" order="S"/>
                  <bond atomRefs2="a28 a29" order="S"/>
                  <bond atomRefs2="a28 a56" order="S"/>
               </bondArray>
               <formula concise="C 23 H 28 O 6"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">372.2424999999997</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/C23H28O6/c1-15-10-11-21(2)16(12-15)28-18-13-17(22(21,3)23(18)14-27-23)29-20(26)9-7-5-4-6-8-19(24)25/h4-9,12,16-18,24H,10-11,13-14H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,17,15,26,25,27,24,28,23,19,16,18,13,12,20,14,11,10,29,21,9,7,8,5,6,4,1,2,3/CRV:4.3,5.3,6.3,7.3,8.3,9.3,12.3,15.3,19.3,20.3,25.1,26.1/rA:57OOOO1OO1CCCCCCCCCCCC3CC3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1s7;s7;s2s8;s3s7;s1s8;s10s11;s2s9;s7;s9;s9;s14;s16;s18s19;s3s4;s20;s21;s23;s24;s25;s26;s27;s5s6s28;s10;s11;s12;s12;s13;s13;s14;s15;s15;s15;s16;s16;s17;s17;s17;s18;s19;s19;s22;s22;s22;s23;s24;s25;s26;s27;s28;s5;/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-10589.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=000197669.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">000197669</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="57">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="57">16 16 16 16 16 16 12 12 12 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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="57">15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="57">0 0 0 0 0 0 0 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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="57">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="60">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 R57 R58 R59 R60</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="60">1 1 2 2 3 3 4 5 5 6 7 7 7 7 8 8 9 9 9 10 10 11 11 12 12 13 13 14 14 15 15 15 16 16 16 17 17 17 18 18 19 19 19 20 21 22 22 22 23 23 24 24 25 25 26 26 27 27 28 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="60">8 12 10 14 11 21 21 29 57 29 8 9 11 15 10 12 14 16 17 13 30 13 31 32 33 34 35 18 36 37 38 39 19 40 41 42 43 44 20 45 20 46 47 22 23 48 49 50 24 51 25 52 26 53 27 54 28 55 29 56</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="60">1.46 1.4659 1.4279 1.4682 1.459 1.3793 1.2103 1.3782 0.9954 1.2107 1.545 1.5731 1.5763 1.5208 1.5385 1.4936 1.5639 1.5505 1.5353 1.5426 1.1042 1.5412 1.113 1.0881 1.0877 1.1065 1.1025 1.4997 1.1156 1.1017 1.0954 1.1001 1.5348 1.1082 1.1051 1.0954 1.0943 1.0969 1.3406 1.0884 1.5055 1.1087 1.1102 1.4962 1.4768 1.0983 1.0999 1.0975 1.3418 1.0929 1.4633 1.1001 1.3449 1.0954 1.4629 1.0954 1.3424 1.1001 1.4716 1.0937</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="60">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="109">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="109">10 11 29 8 8 8 9 9 11 1 1 7 7 10 7 7 7 14 14 16 2 2 2 8 8 13 3 3 3 7 7 13 1 1 8 8 32 10 10 10 11 11 34 2 2 2 9 9 18 7 7 7 37 37 38 9 9 9 19 19 40 9 9 9 42 42 43 14 14 20 16 16 16 20 20 46 18 18 19 3 3 4 20 20 20 48 48 49 21 21 24 23 23 25 24 24 26 25 25 27 26 26 28 27 27 29 5 5 6</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="109">2 3 5 7 7 7 7 7 7 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 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 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="109">14 21 57 9 11 15 11 15 15 7 10 10 12 12 14 16 17 16 17 17 8 13 30 13 30 30 7 13 31 13 31 31 32 33 32 33 33 11 34 35 34 35 35 9 18 36 18 36 36 37 38 39 38 39 39 19 40 41 40 41 41 42 43 44 43 44 44 20 45 45 20 46 47 46 47 47 19 22 22 4 23 23 48 49 50 49 50 50 24 51 51 25 52 52 26 53 53 27 54 54 28 55 55 29 56 56 6 28 28</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="109">115.6872 118.0512 112.3914 106.5088 97.7341 113.5144 114.9108 113.2831 109.9231 118.7063 116.0606 102.7629 128.119 125.1706 109.675 110.2019 110.9591 108.3385 108.2955 109.3089 107.7409 112.2211 103.4875 102.3836 115.7942 115.2762 114.0445 104.8715 108.0489 107.1958 110.1038 112.5612 114.4013 113.9998 120.5515 120.8998 114.7538 104.8854 111.3873 111.4804 111.4644 111.4091 106.3265 112.9232 101.9265 106.1895 114.6788 109.6661 110.9614 110.8524 112.4537 111.4897 107.2251 106.7782 107.767 112.4173 109.3186 110.1132 107.7311 110.0654 107.018 111.9014 111.6817 111.296 107.8368 106.4427 107.4115 123.9907 113.8741 122.0871 111.9568 109.2573 110.4346 110.3164 109.1426 105.5376 122.4038 122.1669 115.4238 122.173 108.5706 129.2561 112.612 110.6815 111.9588 106.7738 107.1118 107.4045 120.6608 115.4757 123.8626 122.6088 120.5385 116.8527 122.1952 116.2892 121.5156 122.1821 121.5151 116.3028 122.5875 116.8472 120.5653 120.7808 123.8928 115.3264 119.6264 109.8755 130.498</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="109">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="166">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="166">14 14 14 10 10 10 21 21 21 11 11 57 57 9 9 9 11 11 11 15 15 15 8 8 8 11 11 11 15 15 15 8 8 8 9 9 9 15 15 15 8 8 8 9 9 9 11 11 11 1 1 1 7 7 7 12 12 12 7 7 10 10 7 7 7 16 16 16 17 17 17 7 7 7 14 14 14 17 17 17 7 7 7 14 14 14 16 16 16 2 2 2 8 8 8 30 30 30 3 3 3 7 7 7 31 31 31 2 2 9 9 36 36 9 9 9 40 40 40 41 41 41 14 14 45 45 16 16 46 46 47 47 18 18 18 19 19 19 3 3 4 4 21 21 51 51 23 23 52 52 24 24 53 53 25 25 54 54 26 26 55 55 27 27 56 56</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="166">2 2 2 2 2 2 3 3 3 3 3 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="166">10 10 10 14 14 14 11 11 11 21 21 29 29 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 15 15 15 10 10 10 10 10 10 10 10 10 12 12 12 12 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 20 22 22 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="166">8 13 30 9 18 36 7 13 31 4 23 6 28 1 10 12 1 10 12 1 10 12 14 16 17 14 16 17 14 16 17 3 13 31 3 13 31 3 13 31 37 38 39 37 38 39 37 38 39 2 13 30 2 13 30 2 13 30 32 33 32 33 2 18 36 2 18 36 2 18 36 19 40 41 19 40 41 19 40 41 42 43 44 42 43 44 42 43 44 11 34 35 11 34 35 11 34 35 10 34 35 10 34 35 10 34 35 20 45 20 45 20 45 20 46 47 20 46 47 20 46 47 19 22 19 22 18 22 18 22 18 22 48 49 50 48 49 50 24 51 24 51 25 52 25 52 26 53 26 53 27 54 27 54 28 55 28 55 29 56 29 56 5 6 5 6</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="166">-61.3426 50.6152 175.5262 46.6438 170.1931 -73.5721 -96.989 146.0475 25.7796 3.6851 -176.5043 0.0663 -179.9606 159.8573 -70.5284 87.6643 -81.2218 48.3925 -153.4148 34.5077 164.122 -37.6853 57.3631 -61.8206 176.9645 -49.6389 -168.8226 69.9626 -177.1466 63.6697 -57.5451 -149.0045 -33.3934 89.3552 -36.7166 78.8945 -158.3569 92.4733 -151.9156 -29.167 -36.6842 83.3353 -155.4967 -158.326 -38.3065 82.8615 71.605 -168.3755 -47.2075 -156.7008 84.8248 -41.449 72.0756 -46.3989 -172.6727 -86.9759 154.5497 28.2759 -153.853 3.059 -0.1626 156.7494 -43.4299 -159.6135 74.7738 76.8935 -39.2901 -164.9027 -164.6499 79.1665 -46.4462 178.4199 58.8347 -58.4657 58.4254 -61.1598 -178.4602 -59.3859 -178.9711 63.7285 -64.2538 56.7507 176.7898 56.1693 177.1738 -62.7871 174.0075 -64.9879 55.0512 -91.4384 29.2741 147.865 23.8196 144.5322 -96.877 150.4286 -88.8589 29.732 127.922 7.2604 -111.3343 6.3566 -114.305 127.1003 -114.8549 124.4835 5.8889 -110.4196 67.099 11.9351 -170.5463 136.8699 -45.6115 -48.5878 -171.0939 73.25 71.917 -50.589 -166.2451 -171.7291 65.7649 -49.8912 -0.8697 -179.9828 -178.1914 2.6955 19.0906 -161.7406 140.9917 -39.8395 -103.4852 75.6836 11.3875 -108.0446 132.1581 -167.7835 72.7844 -47.0128 -179.2704 1.0556 0.5225 -179.1514 -179.8784 0.096 -0.2329 179.7416 179.6791 -0.2798 -0.2962 179.7449 179.9825 -0.0376 -0.0607 179.9192 179.9182 -0.0901 -0.0627 179.9291 179.9612 -0.0632 -0.0303 179.9453 179.8051 -0.2257 -0.1725 179.7967</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="166">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">342</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">342</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">57</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</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= 26565 NPrTT= 135114 LenC2= 19897 LenP2D= 60997.</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= 346 RedAO= T EigKep= 9.54D-04 NBF= 346</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 346 1.00D-06 EigRej= -1.00D+00 NBFU= 346</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 342</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
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                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-5.60546341D-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">0.00165925 0.00000183 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000139 0.00000026 0.00000026</array>
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                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="335">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 R57 R58 R59 R60 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 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</array>
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                        <array dataType="xsd:double" dictRef="cc:newval" size="335">2.87848 2.86162 2.79423 2.84572 2.80952 2.66205 2.37623 2.65946 1.88068 2.37720 2.92009 3.02507 3.00468 2.91190 2.88742 2.80105 2.95505 2.95115 2.93419 2.92440 2.08028 2.94357 2.08753 2.07458 2.07325 2.08381 2.08383 2.85458 2.09776 2.08705 2.08692 2.08456 2.92116 2.08754 2.09038 2.07811 2.08766 2.08484 2.57218 2.07413 2.87566 2.09624 2.09882 2.86240 2.78855 2.08551 2.09390 2.09457 2.59746 2.07020 2.73268 2.07834 2.61158 2.07867 2.73263 2.07838 2.59775 2.07843 2.78365 2.06935 1.97481 2.05558 1.90059 1.86547 1.67956 1.99232 2.00906 1.97466 1.92386 2.04779 1.99604 1.81352 2.22971 2.18331 1.90972 1.94006 1.93168 1.85844 1.91166 1.91076 1.90390 1.97061 1.83326 1.77151 1.98910 1.99816 2.02150 1.89994 1.86597 1.87310 1.86215 1.94182 2.00194 1.99392 2.08248 2.09016 2.01875 1.82221 1.94854 1.92729 1.94984 1.92871 1.88746 1.95203 1.83178 1.88319 1.98700 1.89622 1.91045 1.91267 1.96221 1.93608 1.88612 1.88091 1.88335 1.95546 1.90094 1.93258 1.88171 1.90995 1.88100 1.94293 1.93195 1.93263 1.89050 1.87982 1.88396 2.16433 2.02551 2.09284 1.97215 1.90634 1.93518 1.90470 1.90279 1.83765 2.11356 2.13465 2.03486 2.16169 1.91385 2.20764 1.95363 1.93452 1.94022 1.88539 1.88736 1.85910 2.11033 2.04377 2.12907 2.16559 2.05241 2.06518 2.15143 2.05526 2.07649 2.15104 2.07696 2.05518 2.16429 2.06508 2.05381 2.10907 2.13145 2.04267 2.12824 1.93470 2.22025 -1.08083 0.87461 3.06346 0.87751 3.04014 -1.20701 -1.88469 2.28692 0.18754 0.06160 -3.07703 0.00049 -3.14112 2.85980 -1.20112 1.59480 -1.35277 0.86950 -2.61778 0.66269 2.88496 -0.60232 1.03220 -1.01544 3.14043 -0.80941 -2.85706 1.29881 -3.04330 1.19224 -0.93507 -2.70102 -0.57509 1.50783 -0.74710 1.37883 -2.82143 1.51199 -2.64526 -0.56234 -0.73370 1.36412 -2.80844 -2.87227 -0.77445 1.33617 1.13343 -3.05193 -0.94131 -2.79755 1.40193 -0.75520 1.23155 -0.85216 -3.00929 -1.57646 2.62302 0.46588 -2.67087 0.00446 0.05704 2.73238 -0.84432 -2.91705 1.23250 1.25399 -0.81874 -2.95237 -2.96467 1.24578 -0.88785 -3.12601 1.07703 -0.98838 1.07856 -1.00159 -3.06701 -0.98656 -3.06670 1.15106 -0.94028 1.16346 -3.03100 1.16679 -3.01265 -0.92393 -3.08471 -0.98096 1.10776 -1.59412 0.51529 2.61578 0.44144 2.55085 -1.63185 2.59240 -1.58138 0.51911 2.29357 0.18504 -1.91729 0.09333 -2.01520 2.16566 -1.93773 2.23692 0.13460 -1.81769 1.28943 0.32248 -2.85358 2.44826 -0.72781 -0.80892 -2.93249 1.33329 1.28251 -0.84107 -2.85847 -2.95936 1.20025 -0.81715 -0.01421 -3.13967 -3.12007 0.03765 0.25611 -2.90074 2.38061 -0.77624 -1.90403 1.22231 0.03616 -2.07008 2.14889 -3.08998 1.08696 -0.97725 -3.13414 0.01180 0.01051 -3.12674 -3.13559 0.00337 0.00144 3.14039 -3.14032 0.00318 0.00393 -3.13575 -3.13899 0.00213 0.00068 -3.14139 3.14083 0.00038 -0.00029 -3.14074 -3.14060 0.00065 -0.00014 3.14110 3.14104 -0.00057 -0.00022 3.14135</array>
                     </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">0.000114 0.000026 0.009752 0.001659</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-9.442649e-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="60">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 R57 R58 R59 R60</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="60">1 1 2 2 3 3 4 5 5 6 7 7 7 7 8 8 9 9 9 10 10 11 11 12 12 13 13 14 14 15 15 15 16 16 16 17 17 17 18 18 19 19 19 20 21 22 22 22 23 23 24 24 25 25 26 26 27 27 28 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="60">8 12 10 14 11 21 21 29 57 29 8 9 11 15 10 12 14 16 17 13 30 13 31 32 33 34 35 18 36 37 38 39 19 40 41 42 43 44 20 45 20 46 47 22 23 48 49 50 24 51 25 52 26 53 27 54 28 55 29 56</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="60">1.5234 1.5142 1.4787 1.506 1.4867 1.4087 1.2574 1.4074 0.9952 1.258 1.5452 1.6008 1.59 1.5409 1.5279 1.4822 1.5639 1.5618 1.5527 1.5475 1.1008 1.5577 1.1047 1.0979 1.0972 1.1027 1.1027 1.5107 1.11 1.1044 1.1044 1.1032 1.5459 1.1046 1.1062 1.0997 1.1048 1.1033 1.3612 1.0976 1.5218 1.1093 1.1106 1.5148 1.4758 1.1036 1.1081 1.1084 1.3745 1.0955 1.4461 1.0998 1.382 1.1 1.4461 1.0998 1.3747 1.0999 1.4732 1.0951</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="60">-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 =   -0.0001|-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 =   -0.0001|-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 =   -0.0001|-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 =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-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 =   -0.0001|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="109">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="109">10 11 29 8 8 8 9 9 11 1 1 7 7 10 7 7 7 14 14 16 2 2 2 8 8 13 3 3 3 7 7 13 1 1 8 8 32 10 10 10 11 11 34 2 2 2 9 9 18 7 7 7 37 37 38 9 9 9 19 19 40 9 9 9 42 42 43 14 14 20 16 16 16 20 20 46 18 18 19 3 3 4 20 20 20 48 48 49 21 21 24 23 23 25 24 24 26 25 25 27 26 26 28 27 27 29 5 5 6</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="109">2 3 5 7 7 7 7 7 7 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 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 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="109">14 21 57 9 11 15 11 15 15 7 10 10 12 12 14 16 17 16 17 17 8 13 30 13 30 30 7 13 31 13 31 31 32 33 32 33 33 11 34 35 34 35 35 9 18 36 18 36 36 37 38 39 38 39 39 19 40 41 40 41 41 42 43 44 43 44 44 20 45 45 20 46 47 46 47 47 19 22 22 4 23 23 48 49 50 49 50 50 24 51 51 25 52 52 26 53 53 27 54 54 28 55 55 29 56 56 6 28 28</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="109">113.1615 117.7565 108.9063 106.8944 96.2415 114.1609 115.1128 113.111 110.2326 117.3319 114.3722 103.8987 127.7581 125.0984 109.425 111.147 110.6531 106.4858 109.5687 109.4655 109.0817 112.911 105.0364 101.5061 113.9683 114.4807 115.814 108.8877 106.8956 107.3131 106.7 111.2555 114.7081 114.2468 119.3149 119.7608 115.6578 104.4044 111.6487 110.4215 111.7211 110.5024 108.1441 111.838 104.9495 107.9028 113.8567 108.6428 109.4585 109.5954 112.4328 110.918 108.0609 107.785 107.8946 112.0443 108.9187 110.7239 107.8034 109.4378 107.7744 111.3484 110.6751 110.7219 108.3185 107.7013 107.9468 124.0074 116.0566 119.9066 113.0002 109.2263 110.8766 109.1315 109.0189 105.288 121.0954 122.3107 116.5875 123.8572 109.6521 126.4905 111.9379 110.842 111.162 108.0253 108.1372 106.5178 120.914 117.0931 121.9924 124.0797 117.6028 118.3172 123.2691 117.7496 118.9812 123.2479 119.0065 117.7455 124.0042 118.3123 117.6834 120.845 122.1255 117.0295 121.958 110.8391 127.2028</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="109">-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 =    0.0001|-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 =    0.0001|-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 =   -0.0001|-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 =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="165">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="165">14 14 14 10 10 10 21 21 21 11 11 57 57 9 9 9 11 11 11 15 15 15 8 8 8 11 11 11 15 15 15 8 8 8 9 9 9 15 15 15 8 8 8 9 9 9 11 11 11 1 1 1 7 7 7 12 12 12 7 7 10 10 7 7 7 16 16 16 17 17 17 7 7 7 14 14 14 17 17 17 7 7 7 14 14 14 16 16 16 2 2 2 8 8 8 30 30 30 3 3 3 7 7 7 31 31 31 2 2 9 9 36 36 9 9 9 40 40 40 41 41 41 14 14 45 45 16 16 46 46 47 47 18 18 18 19 19 19 3 3 4 4 21 21 51 51 23 23 52 52 24 24 53 53 25 25 54 54 26 26 55 55 27 27 56</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="165">2 2 2 2 2 2 3 3 3 3 3 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="165">10 10 10 14 14 14 11 11 11 21 21 29 29 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 15 15 15 10 10 10 10 10 10 10 10 10 12 12 12 12 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 20 22 22 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="165">8 13 30 9 18 36 7 13 31 4 23 6 28 1 10 12 1 10 12 1 10 12 14 16 17 14 16 17 14 16 17 3 13 31 3 13 31 3 13 31 37 38 39 37 38 39 37 38 39 2 13 30 2 13 30 2 13 30 32 33 32 33 2 18 36 2 18 36 2 18 36 19 40 41 19 40 41 19 40 41 42 43 44 42 43 44 42 43 44 11 34 35 11 34 35 11 34 35 10 34 35 10 34 35 10 34 35 20 45 20 45 20 45 20 46 47 20 46 47 20 46 47 19 22 19 22 18 22 18 22 18 22 48 49 50 48 49 50 24 51 24 51 25 52 25 52 26 53 26 53 27 54 27 54 28 55 28 55 29 56 29 56 5 6 5</array>
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                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="165">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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 =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0001</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="4.727273"
                                 y3="-2.611486"
                                 z3="0.141831">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="3.884451"
                                 y3="0.443008"
                                 z3="-1.767239">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="0.558103"
                                 y3="-1.038148"
                                 z3="-0.67602">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-0.377453"
                                 y3="-2.39107"
                                 z3="0.88591">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-10.031303"
                                 y3="0.058436"
                                 z3="0.964671">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-9.108421"
                                 y3="1.392279"
                                 z3="-0.579354">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.807381"
                                 y3="-0.919809"
                                 z3="0.513209">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="4.152957"
                                 y3="-1.299977"
                                 z3="-0.144053">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.71317"
                                 y3="0.649655"
                                 z3="0.463324">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="3.909064"
                                 y3="-0.977943"
                                 z3="-1.628598">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.858504"
                                 y3="-1.674268"
                                 z3="-0.494327">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="5.494553"
                                 y3="-1.415479"
                                 z3="0.502071">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.526218"
                                 y3="-1.612855"
                                 z3="-1.881986">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.829902"
                                 y3="1.137343"
                                 z3="-1.018033">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.633851"
                                 y3="-1.488237"
                                 z3="1.913029">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.871302"
                                 y3="1.281717"
                                 z3="1.27769">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="1.370974"
                                 y3="1.137442"
                                 z3="1.026968">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.23275"
                                 y3="2.573449"
                                 z3="-1.174587">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="3.850549"
                                 y3="2.815627"
                                 z3="1.230991">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="3.700193"
                                 y3="3.334048"
                                 z3="-0.17445">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-0.506343"
                                 y3="-1.516349"
                                 z3="0.059425">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="4.090122"
                                 y3="4.764271"
                                 z3="-0.376662">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-1.724168"
                                 y3="-0.786242"
                                 z3="-0.346383">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-2.905678"
                                 y3="-1.051649"
                                 z3="0.231665">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-4.138766"
                                 y3="-0.356459"
                                 z3="-0.139011">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-5.319876"
                                 y3="-0.633597"
                                 z3="0.441506">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-6.55243"
                                 y3="0.06187"
                                 z3="0.070958">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-7.735796"
                                 y3="-0.209293"
                                 z3="0.643822">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-8.951304"
                                 y3="0.515746"
                                 z3="0.240862">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="4.706421"
                                 y3="-1.290933"
                                 z3="-2.325465">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="1.686455"
                                 y3="-2.718305"
                                 z3="-0.149041">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="6.402783"
                                 y3="-1.27198"
                                 z3="-0.079644">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="5.612636"
                                 y3="-1.27178"
                                 z3="1.573751">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="1.929326"
                                 y3="-1.009768"
                                 z3="-2.592205">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="2.618548"
                                 y3="-2.616438"
                                 z3="-2.328926">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="1.87617"
                                 y3="0.929234"
                                 z3="-1.558069">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="3.073684"
                                 y3="-2.495749"
                                 z3="1.984458">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="3.114604"
                                 y3="-0.869408"
                                 z3="2.67844">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="1.570973"
                                 y3="-1.586125"
                                 z3="2.179341">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="4.84041"
                                 y3="0.944411"
                                 z3="0.859267">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="3.832913"
                                 y3="0.933756"
                                 z3="2.325848">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="0.525321"
                                 y3="0.800589"
                                 z3="0.417677">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="1.209326"
                                 y3="0.783355"
                                 z3="2.049669">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="1.322024"
                                 y3="2.233043"
                                 z3="1.047366">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="3.153222"
                                 y3="2.944582"
                                 z3="-2.194667">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="4.781049"
                                 y3="3.207994"
                                 z3="1.688519">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="3.022282"
                                 y3="3.211276"
                                 z3="1.85554">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="3.766921"
                                 y3="5.156478"
                                 z3="-1.350296">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="5.183328"
                                 y3="4.878413"
                                 z3="-0.335503">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="3.662454"
                                 y3="5.419072"
                                 z3="0.393362">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-1.585295"
                                 y3="-0.041721"
                                 z3="-1.134265">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-2.983816"
                                 y3="-1.816801"
                                 z3="1.01825">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="-4.049608"
                                 y3="0.406453"
                                 z3="-0.919966">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="-5.409265"
                                 y3="-1.397441"
                                 z3="1.221559">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="-6.472686"
                                 y3="0.83175"
                                 z3="-0.710844">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="-7.877372"
                                 y3="-0.96265"
                                 z3="1.42397">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a57"
                                 x3="-10.876186"
                                 y3="0.524761"
                                 z3="0.720644">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a5 a29" order="S"/>
                           <bond atomRefs2="a5 a57" order="S"/>
                           <bond atomRefs2="a6 a29" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a16" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a30" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a31" order="S"/>
                           <bond atomRefs2="a12 a32" order="S"/>
                           <bond atomRefs2="a12 a33" order="S"/>
                           <bond atomRefs2="a13 a34" order="S"/>
                           <bond atomRefs2="a13 a35" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a36" order="S"/>
                           <bond atomRefs2="a15 a37" order="S"/>
                           <bond atomRefs2="a15 a39" order="S"/>
                           <bond atomRefs2="a15 a38" order="S"/>
                           <bond atomRefs2="a16 a19" order="S"/>
                           <bond atomRefs2="a16 a40" order="S"/>
                           <bond atomRefs2="a16 a41" order="S"/>
                           <bond atomRefs2="a17 a44" order="S"/>
                           <bond atomRefs2="a17 a42" order="S"/>
                           <bond atomRefs2="a17 a43" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a45" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a47" order="S"/>
                           <bond atomRefs2="a19 a46" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a22 a49" order="S"/>
                           <bond atomRefs2="a22 a48" order="S"/>
                           <bond atomRefs2="a22 a50" order="S"/>
                           <bond atomRefs2="a23 a24" order="S"/>
                           <bond atomRefs2="a23 a51" order="S"/>
                           <bond atomRefs2="a24 a25" order="S"/>
                           <bond atomRefs2="a24 a52" order="S"/>
                           <bond atomRefs2="a25 a26" order="S"/>
                           <bond atomRefs2="a25 a53" order="S"/>
                           <bond atomRefs2="a26 a27" order="S"/>
                           <bond atomRefs2="a26 a54" order="S"/>
                           <bond atomRefs2="a27 a28" order="S"/>
                           <bond atomRefs2="a27 a55" order="S"/>
                           <bond atomRefs2="a28 a29" order="S"/>
                           <bond atomRefs2="a28 a56" order="S"/>
                        </bondArray>
                        <formula concise="C 23 H 28 O 6"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">372.2424999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C23H28O6/c1-15-10-11-21(2)16(12-15)28-18-13-17(22(21,3)23(18)14-27-23)29-20(26)9-7-5-4-6-8-19(24)25/h4-9,12,16-18,24H,10-11,13-14H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,17,15,26,25,27,24,28,23,19,16,18,13,12,20,14,11,10,29,21,9,7,8,5,6,4,1,2,3/CRV:4.3,5.3,6.3,7.3,8.3,9.3,12.3,15.3,19.3,20.3,25.1,26.1/rA:57OOOO1OO1CCCCCCCCCCCC3CC3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1s7;s7;s2s8;s3s7;s1s8;s10s11;s2s9;s7;s9;s9;s14;s16;s18s19;s3s4;s20;s21;s23;s24;s25;s26;s27;s5s6s28;s10;s11;s12;s12;s13;s13;s14;s15;s15;s15;s16;s16;s17;s17;s17;s18;s19;s19;s22;s22;s22;s23;s24;s25;s26;s27;s28;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3098984 0.0533836 0.0488183</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="102">-18.75244 -10.03788 -10.03107 -9.96069 -9.95608 -9.94919 -9.94675 -9.94146 -9.94118 -9.93989 -9.93797 -9.93734 -9.93175 -9.93062 -9.92331 -9.91749 -9.90386 -9.89758 -9.89622 -9.88984 -9.88392 -9.88341 -9.87440 -9.87340 -1.03528 -1.03380 -0.99334 -0.95392 -0.94690 -0.94555 -0.78521 -0.78146 -0.76705 -0.75384 -0.71991 -0.71125 -0.68230 -0.67273 -0.65292 -0.63935 -0.62831 -0.61175 -0.59963 -0.59210 -0.57888 -0.55959 -0.53968 -0.53133 -0.52889 -0.51187 -0.50280 -0.48993 -0.48607 -0.46231 -0.45856 -0.45272 -0.44257 -0.43936 -0.42960 -0.42220 -0.42004 -0.41142 -0.41096 -0.40848 -0.40499 -0.39405 -0.39177 -0.38880 -0.38053 -0.37860 -0.37022 -0.36606 -0.36252 -0.35733 -0.35107 -0.34722 -0.34271 -0.34139 -0.33820 -0.33524 -0.33275 -0.33267 -0.32801 -0.32527 -0.31910 -0.31278 -0.30690 -0.30008 -0.28938 -0.28489 -0.28188 -0.27763 -0.27378 -0.26496 -0.24450 -0.24427 -0.23846 -0.23649 -0.22698 -0.22301 -0.20908 -0.19244</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="239">-0.12879 -0.07037 -0.01360 -0.01168 0.02777 0.03173 0.03656 0.03772 0.04012 0.06559 0.07612 0.07769 0.08064 0.08827 0.09193 0.09717 0.10135 0.10607 0.11013 0.11342 0.11894 0.12316 0.12585 0.13065 0.13212 0.13464 0.13694 0.13988 0.14409 0.14607 0.15065 0.15233 0.15981 0.16226 0.16474 0.16977 0.17243 0.17434 0.17688 0.17882 0.18541 0.19126 0.19648 0.20223 0.20915 0.20982 0.21631 0.21782 0.22155 0.23050 0.23394 0.23814 0.24341 0.24852 0.25249 0.25795 0.26123 0.26271 0.26531 0.26663 0.26962 0.27299 0.27453 0.27802 0.28166 0.28774 0.29561 0.29902 0.30110 0.30687 0.31096 0.31706 0.32173 0.32529 0.33661 0.34188 0.34430 0.34821 0.35097 0.35796 0.36154 0.36372 0.36533 0.37278 0.37324 0.38128 0.38236 0.39442 0.39795 0.40067 0.40441 0.41075 0.41332 0.41518 0.42204 0.42360 0.43146 0.43770 0.44758 0.44960 0.45191 0.45782 0.46066 0.46330 0.47700 0.48294 0.49449 0.49900 0.50121 0.51040 0.52188 0.52441 0.53555 0.53782 0.54362 0.54545 0.55622 0.56606 0.57092 0.57380 0.58788 0.59273 0.59561 0.61068 0.61410 0.61606 0.64343 0.65271 0.66112 0.67479 0.67711 0.68891 0.70125 0.71690 0.73248 0.74992 0.75516 0.76233 0.76817 0.77347 0.78437 0.79763 0.81627 0.81977 0.83709 0.85231 0.86522 0.86955 0.87488 0.88173 0.88450 0.89818 0.90156 0.91359 0.92710 0.93405 0.94247 0.95822 0.96377 0.96936 0.97378 0.97984 0.98430 0.99241 1.00790 1.02435 1.03173 1.04650 1.05280 1.05661 1.08089 1.08405 1.09573 1.10334 1.10879 1.12694 1.13622 1.15684 1.16464 1.17208 1.18184 1.19299 1.20421 1.22760 1.23168 1.24842 1.26080 1.27184 1.27694 1.28502 1.29503 1.31369 1.32840 1.33021 1.34280 1.34557 1.35060 1.38447 1.39979 1.42925 1.44507 1.50221 1.51558 1.54220 1.57990 1.70566 1.71531 1.77969 1.84749 1.92362 22.28557 22.38732 22.40483 22.43495 22.47621 22.48291 22.53469 22.55342 22.57816 22.59764 22.62279 22.63538 22.65324 22.67216 22.68613 22.69407 22.71047 22.72536 22.73008 22.73474 22.74444 22.76923 22.78330 41.45289 41.53572 41.53699 41.56487 41.58547 41.61136</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="346">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346</array>
                     <array dataType="xsd:string"
                            delimiter="|"
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               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
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                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-1.876018"
                                 y3="-0.673456"
                                 z3="-0.29912">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-3.106917"
                                 y3="-1.08119"
                                 z3="0.156898">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-4.342045"
                                 y3="-0.375561"
                                 z3="-0.103584">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-5.571008"
                                 y3="-0.800167"
                                 z3="0.364657">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-6.806255"
                                 y3="-0.095871"
                                 z3="0.101292">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-8.036683"
                                 y3="-0.504462"
                                 z3="0.558276">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-9.252436"
                                 y3="0.267077"
                                 z3="0.246859">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="4.659842"
                                 y3="-1.467872"
                                 z3="-2.252488">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="1.579751"
                                 y3="-2.516863"
                                 z3="-0.063679">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="6.303783"
                                 y3="-1.659954"
                                 z3="-0.07083">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="5.508953"
                                 y3="-1.570154"
                                 z3="1.606187">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="1.926823"
                                 y3="-0.908451"
                                 z3="-2.574504">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="2.478412"
                                 y3="-2.572264"
                                 z3="-2.232704">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="2.006413"
                                 y3="1.03165"
                                 z3="-1.492298">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="2.802326"
                                 y3="-2.437499"
                                 z3="2.030517">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="3.217733"
                                 y3="-0.849379"
                                 z3="2.738425">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="1.528003"
                                 y3="-1.218699"
                                 z3="2.298164">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="5.07139"
                                 y3="0.891175"
                                 z3="0.664962">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="4.232012"
                                 y3="0.953098"
                                 z3="2.240273">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="0.716965"
                                 y3="1.015717"
                                 z3="0.719578">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="1.638332"
                                 y3="1.221538"
                                 z3="2.236919">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="1.647504"
                                 y3="2.506225"
                                 z3="0.996559">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="3.186701"
                                 y3="3.091076"
                                 z3="-2.181044">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="5.298118"
                                 y3="3.152598"
                                 z3="1.456685">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="3.594351"
                                 y3="3.296501"
                                 z3="1.892764">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="4.049311"
                                 y3="5.219707"
                                 z3="-1.45263">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="5.443152"
                                 y3="5.011976"
                                 z3="-0.349591">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="3.872855"
                                 y3="5.524156"
                                 z3="0.303631">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-1.751256"
                                 y3="0.233337"
                                 z3="-0.90104">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-3.149068"
                                 y3="-2.003591"
                                 z3="0.754358">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="-4.289855"
                                 y3="0.542715"
                                 z3="-0.706952">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="-5.623651"
                                 y3="-1.718171"
                                 z3="0.968117">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="-6.764492"
                                 y3="0.822878"
                                 z3="-0.50189">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="-8.162244"
                                 y3="-1.408036"
                                 z3="1.164044">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a57"
                                 x3="-11.191535"
                                 y3="0.203347"
                                 z3="0.585406">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a5 a29" order="S"/>
                           <bond atomRefs2="a5 a57" order="S"/>
                           <bond atomRefs2="a6 a29" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a16" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a30" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a31" order="S"/>
                           <bond atomRefs2="a12 a32" order="S"/>
                           <bond atomRefs2="a12 a33" order="S"/>
                           <bond atomRefs2="a13 a34" order="S"/>
                           <bond atomRefs2="a13 a35" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a36" order="S"/>
                           <bond atomRefs2="a15 a37" order="S"/>
                           <bond atomRefs2="a15 a38" order="S"/>
                           <bond atomRefs2="a15 a39" order="S"/>
                           <bond atomRefs2="a16 a19" order="S"/>
                           <bond atomRefs2="a16 a41" order="S"/>
                           <bond atomRefs2="a16 a40" order="S"/>
                           <bond atomRefs2="a17 a43" order="S"/>
                           <bond atomRefs2="a17 a44" order="S"/>
                           <bond atomRefs2="a17 a42" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a45" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a47" order="S"/>
                           <bond atomRefs2="a19 a46" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a22 a50" order="S"/>
                           <bond atomRefs2="a22 a49" order="S"/>
                           <bond atomRefs2="a22 a48" order="S"/>
                           <bond atomRefs2="a23 a24" order="S"/>
                           <bond atomRefs2="a23 a51" order="S"/>
                           <bond atomRefs2="a24 a25" order="S"/>
                           <bond atomRefs2="a24 a52" order="S"/>
                           <bond atomRefs2="a25 a26" order="S"/>
                           <bond atomRefs2="a25 a53" order="S"/>
                           <bond atomRefs2="a26 a27" order="S"/>
                           <bond atomRefs2="a26 a54" order="S"/>
                           <bond atomRefs2="a27 a28" order="S"/>
                           <bond atomRefs2="a27 a55" order="S"/>
                           <bond atomRefs2="a28 a29" order="S"/>
                           <bond atomRefs2="a28 a56" order="S"/>
                        </bondArray>
                        <formula concise="C 23 H 28 O 6"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">372.2424999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C23H28O6/c1-15-10-11-21(2)16(12-15)28-18-13-17(22(21,3)23(18)14-27-23)29-20(26)9-7-5-4-6-8-19(24)25/h4-9,12,16-18,24H,10-11,13-14H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,17,15,26,25,27,24,28,23,19,16,18,13,12,20,14,11,10,29,21,9,7,8,5,6,4,1,2,3/CRV:4.3,5.3,6.3,7.3,8.3,9.3,12.3,15.3,19.3,20.3,25.1,26.1/rA:57OOOO1OO1CCCCCCCCCCCC3CC3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1s7;s7;s2s8;s3s7;s1s8;s10s11;s2s9;s7;s9;s9;s14;s16;s18s19;s3s4;s20;s21;s23;s24;s25;s26;s27;s5s6s28;s10;s11;s12;s12;s13;s13;s14;s15;s15;s15;s16;s16;s17;s17;s17;s18;s19;s19;s22;s22;s22;s23;s24;s25;s26;s27;s28;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3039005 0.0503254 0.0459564</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= 320 320 322 322 322 MxSgAt= 57 MxSgA2= 57.</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">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</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">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</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">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</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">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</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">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</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">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</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">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</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">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</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">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</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">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</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= 26565 NPrTT= 135114 LenC2= 19555 LenP2D= 59848.</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= 346 RedAO= T EigKep= 9.71D-04 NBF= 346</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 346 1.00D-06 EigRej= -1.00D+00 NBFU= 346</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= 320 321 322 322 322 MxSgAt= 57 MxSgA2= 57.</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">-1342.19369559647</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1342.38677860182</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.193083005354</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1342.52964944166</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.142870839836</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1341.48378931617</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.045860125487</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1342.66196479772</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.178175481548</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1342.74564776723</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.083682969505</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1342.76252510092</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.016877333692</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1342.76315825928</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000633158362</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1342.76320779913</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000049539848</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1342.76325259173</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000044792603</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1342.76370267670</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000450084972</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1342.76371165474</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000008978035</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1342.76370902140</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000002633334</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1342.76371215503</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003133624</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1342.76371224203</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000087001</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1342.76371224881</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000006785</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1342.76371224937</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000558</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1342.76371224941</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000036</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1342.76371224945</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000045</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">-1342.76371225</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">19</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.337785868190e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-8.641417408929e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.207713479750e+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=      381964 IEndB=      381964 NGot=   402653184 MDV=   402407923</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402407923 LenY=   402287766</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">-1.45755110e-01 6.87274574e-01 4.50105249e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="57">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="57">8 8 8 8 8 8 6 6 6 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</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004642788 -0.040259540 -0.000884121</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.014031581 0.017047238 -0.011989147</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001936726 0.007626006 -0.012887683</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003213849 -0.051401936 0.049795006</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.019538208 -0.016742807 0.021398668</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004041081 0.051771623 -0.051910661</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005478226 -0.009039145 -0.001120568</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002779932 0.011877217 -0.009328149</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003062573 0.003927542 -0.004542654</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006223435 -0.014537818 0.001742519</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003752769 -0.000526166 -0.005676468</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003416388 0.010212935 0.000736605</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004998461 -0.007912886 -0.009324527</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003705568 -0.000297077 0.000443698</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002995272 -0.004897954 0.010439240</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007082807 -0.001736146 0.000632228</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006786858 0.005583230 0.000200177</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013220881 -0.008933387 -0.006144687</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001185354 -0.003580578 0.006900204</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003119350 0.012145798 0.008456625</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010925011 0.040142608 -0.037326373</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002371751 0.007267079 -0.006916601</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.025231494 -0.000928185 -0.006635915</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.034437890 0.002636828 0.006612197</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.036729600 -0.004085165 -0.005432444</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.036656026 0.003871937 0.005666777</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.033501003 -0.001880098 -0.006763443</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.024271773 -0.001674119 0.007903387</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002693623 -0.035062750 0.033791821</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001098899 -0.005520557 0.003796397</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003051569 0.005793889 0.000921435</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004484585 0.003729618 -0.004818381</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000897959 0.003243296 0.006461235</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001425693 -0.000123726 0.002464896</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001876305 -0.001272447 0.001351534</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000611872 0.003126245 0.005579184</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000878865 -0.002195551 -0.001814391</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002379194 0.002277426 0.004103393</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001021192 0.000202497 0.000188816</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002510907 0.001539210 0.000372024</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000071959 0.001173386 0.000626638</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000079759 0.001079354 -0.000247337</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000027320 -0.002192151 0.006539499</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000758404 0.004599943 0.000284148</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000281774 0.005362289 -0.004236772</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000099687 0.000813991 -0.001017239</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000950412 0.001295646 0.000732654</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001408197 0.000233339 -0.004146384</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005460968 0.001537380 0.002375471</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001582119 0.002907583 0.005614829</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002397891 0.001492649 -0.000823541</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003121348 -0.000194376 -0.000787987</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002476925 0.002212053 -0.001564396</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002444756 -0.002136868 0.001503714</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003054889 0.000141782 0.000661636</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002382481 -0.000804593 0.000184917</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004386440 0.001064408 -0.002141702</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.051910661</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.012967015</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1342.79032102464</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1342.79033232009</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000011295450</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1342.79072072659</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000388406506</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1342.79071097155</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000009755046</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1342.79072597718</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000015005630</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1342.79072754504</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001567859</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1342.79072818210</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000637062</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1342.79072819559</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000013494</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1342.79072819670</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001106</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1342.79072819706</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000358</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1342.79072819708</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000018</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">-1342.79072820</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">11</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.336317653798e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-8.537524795920e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.156678684334e+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=      381964 IEndB=      381964 NGot=   402653184 MDV=   402407923</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402407923 LenY=   402287766</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">
                  <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="346">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346</array>
                     <array dataType="xsd:string" dictRef="x:label" size="346">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V V V V V V V V 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="346">-18.813993 -18.811449 -18.774405 -18.768064 -18.764888 -18.758800 -10.042068 -10.035286 -9.962193 -9.959305 -9.953367 -9.950976 -9.945362 -9.945106 -9.944210 -9.943953 -9.943540 -9.937577 -9.937275 -9.930373 -9.922175 -9.912101 -9.902584 -9.900596 -9.893604 -9.891481 -9.890429 -9.883352 -9.878639 -1.016757 -1.008913 -0.963980 -0.936705 -0.935572 -0.925498 -0.781273 -0.777343 -0.763717 -0.750038 -0.715918 -0.707098 -0.678614 -0.671064 -0.653572 -0.637592 -0.631287 -0.612323 -0.601432 -0.590366 -0.579529 -0.557770 -0.541408 -0.527996 -0.527094 -0.512078 -0.498847 -0.486176 -0.483701 -0.459151 -0.458098 -0.446598 -0.439703 -0.434129 -0.428095 -0.421155 -0.416399 -0.410181 -0.408154 -0.401319 -0.399968 -0.391363 -0.389303 -0.387039 -0.379221 -0.374614 -0.369723 -0.365551 -0.356960 -0.355891 -0.350789 -0.346218 -0.343011 -0.341529 -0.336756 -0.335300 -0.334825 -0.333651 -0.329355 -0.325236 -0.320495 -0.314838 -0.307624 -0.300798 -0.288308 -0.287398 -0.280423 -0.277774 -0.275198 -0.264343 -0.249743 -0.244860 -0.238945 -0.237410 -0.224275 -0.222034 -0.211534 -0.197746 -0.139472 -0.077932 -0.024213 -0.020951 0.016896 0.021095 0.023273 0.025438 0.037581 0.053557 0.071369 0.076299 0.081707 0.083782 0.091138 0.095739 0.097048 0.100371 0.102919 0.109675 0.114262 0.116436 0.120621 0.124685 0.127616 0.128705 0.131604 0.134732 0.136681 0.140986 0.144566 0.145680 0.148200 0.154703 0.157632 0.158557 0.164639 0.168117 0.170978 0.171793 0.174342 0.183051 0.189313 0.192832 0.197910 0.203311 0.205194 0.209777 0.215939 0.221774 0.225819 0.227331 0.242757 0.243715 0.245469 0.249136 0.252109 0.256209 0.258547 0.261922 0.263651 0.266570 0.269654 0.271478 0.277433 0.283870 0.290059 0.293560 0.296468 0.297598 0.304995 0.313738 0.317408 0.321149 0.328633 0.338397 0.339637 0.341815 0.345573 0.351164 0.355426 0.358154 0.359833 0.360957 0.370747 0.378292 0.381122 0.385347 0.389857 0.395880 0.397547 0.402673 0.404564 0.410160 0.412945 0.416936 0.420030 0.423859 0.428296 0.438755 0.442814 0.451391 0.452356 0.455917 0.469012 0.473043 0.478474 0.485754 0.493606 0.497135 0.500909 0.505444 0.511688 0.518470 0.525902 0.535858 0.540942 0.545362 0.565177 0.565902 0.571026 0.581053 0.590041 0.597810 0.604240 0.611259 0.639249 0.641855 0.643044 0.657932 0.662830 0.680421 0.687272 0.703979 0.729433 0.741785 0.751168 0.752810 0.761658 0.768319 0.780728 0.786661 0.800032 0.805646 0.832226 0.844313 0.857237 0.860358 0.873835 0.875429 0.881827 0.894618 0.899187 0.910689 0.919684 0.930669 0.934567 0.944980 0.952447 0.954816 0.963506 0.972194 0.974481 0.982353 1.002198 1.008586 1.021256 1.029394 1.047485 1.049542 1.066710 1.072175 1.078944 1.093218 1.099854 1.122117 1.138594 1.152220 1.154892 1.159754 1.171062 1.177675 1.192410 1.219486 1.222824 1.230578 1.247320 1.253893 1.258148 1.273809 1.283310 1.305519 1.307457 1.322419 1.324129 1.330437 1.352209 1.360353 1.377308 1.414812 1.424397 1.478593 1.514578 1.553549 1.581894 1.698365 1.705230 1.752432 1.842156 1.882349 22.268642 22.382051 22.391414 22.424632 22.469177 22.473571 22.539798 22.552288 22.571354 22.593868 22.614878 22.623495 22.645586 22.663548 22.667014 22.677745 22.701146 22.715200 22.718333 22.724791 22.731994 22.751992 22.768434 41.448669 41.524587 41.529237 41.546415 41.577135 41.590533</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="346">29.116295 29.115110 29.117404 29.117466 29.117058 29.116951 15.957802 15.956903 15.958249 15.954383 15.957561 15.955987 15.955120 15.957902 15.955509 15.954140 15.955105 15.954532 15.954008 15.957608 15.959149 15.956783 15.955433 15.956572 15.956363 15.955986 15.954167 15.955146 15.954957 2.506975 2.477959 2.261375 2.846497 2.765343 2.429696 1.559670 1.537707 1.444274 1.610313 1.469367 1.655704 1.496482 1.503444 1.683635 1.475527 1.764334 1.640421 1.575511 1.536983 1.618883 1.581942 1.588555 1.229673 1.478213 1.602433 1.514048 1.291380 1.365578 1.340719 1.400792 1.201540 1.518584 1.203142 1.431935 2.003235 1.352901 1.221734 2.005463 1.295310 1.535629 1.561355 1.311834 1.360013 1.628892 1.252944 1.204149 1.355103 1.386590 1.405014 1.169849 1.350789 1.609579 1.309130 1.767415 1.327282 1.149608 1.176584 1.507690 1.330434 1.493357 1.415386 1.331751 1.765571 1.481342 1.464237 1.810763 1.797662 2.050247 1.645426 1.966660 2.037374 2.438138 2.391547 1.729723 1.898423 1.249332 2.315073 1.648153 1.896272 1.587414 1.909532 2.264847 1.912217 1.556281 2.004324 1.569691 1.995941 1.217310 1.273990 1.178026 1.267710 1.406014 1.416291 1.405180 1.257009 1.363050 1.132602 1.674800 1.401507 1.315873 1.290533 1.390354 1.291113 1.466546 1.427494 1.377589 1.593955 1.369576 1.517623 2.013940 1.206308 1.404611 1.360786 1.184929 1.476359 1.635094 1.399745 1.543929 1.619065 1.625589 1.341888 1.485852 1.466276 1.326691 1.342452 1.429854 1.516246 1.585966 1.676830 1.338076 1.473666 1.489506 1.661732 1.521235 1.303715 1.660154 1.558924 1.224826 1.506567 1.482435 1.624956 1.400497 1.726554 1.693301 1.705953 1.604486 1.740146 1.630642 1.802630 1.923170 1.619392 1.626472 1.818476 1.895867 1.685435 1.601561 2.224334 1.688713 1.930526 1.734307 1.772311 1.879957 2.055717 1.935681 1.873186 1.746911 2.139822 1.923874 1.826940 2.031921 2.076181 2.012038 2.192416 1.649901 1.908404 2.278371 2.219968 1.900319 2.237641 1.947596 1.815500 1.759626 2.074214 2.263184 1.961311 2.326711 2.144075 2.030755 2.061756 2.349007 2.767990 2.379396 2.343336 2.181402 2.170683 2.309643 2.245684 1.924569 2.072732 2.540728 2.493780 2.277848 2.114805 2.680202 2.678276 2.401682 2.297893 2.164626 2.193789 2.212791 2.164929 2.168766 2.661335 2.458181 2.638826 2.479250 2.637466 2.843290 2.358254 2.779610 2.630073 2.649129 2.446938 2.706943 2.798720 2.814125 2.979001 2.702151 2.781572 2.730632 2.926126 2.927489 2.828694 2.962679 2.811641 2.861162 2.862071 2.845251 2.966218 2.908737 2.875040 2.945990 2.871774 2.620902 2.918239 3.048245 2.955031 2.926716 2.670003 2.758975 2.879561 2.955176 2.746909 2.753511 2.769535 2.747618 2.746761 2.896320 2.776011 2.838406 2.865226 2.799253 2.798805 2.891859 2.869803 2.769724 2.790167 2.867183 2.863295 2.875549 3.049200 2.869706 2.753327 2.811040 3.099327 2.980832 3.113840 2.977314 3.347911 3.209737 4.859008 3.356123 5.170358 5.150460 5.238177 5.243228 5.310173 57.408479 57.415376 57.408019 57.405178 57.399939 57.413000 57.388122 57.403057 57.415676 57.395392 57.402138 57.391058 57.395204 57.393728 57.400826 57.388776 57.392116 57.397687 57.388058 57.401303 57.390667 57.399627 57.400286 105.854916 105.846988 105.842349 105.841721 105.839653 105.840636</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.336317653798D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT11846.200S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Mon Nov  6 09:14:52 2017</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.grossorbpop">
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                     <module cmlx:templateRef="l601.orbital.closedshell">
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="57">O O O O O O C C C 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</array>
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                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
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               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">8.82294275e-02 8.70547879e-01 5.07810983e-01</array>
                  </module>
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               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
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                     <scalar dataType="xsd:double" dictRef="x:dipole">2.5715</scalar>
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">16.5346 2.0474 5.2640</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">7.8633 -8.5499 0.6866 16.5346 2.0474 5.2640</array>
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                  </list>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
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                        inline="InChI=1S/C23H28O6/c1-15-10-11-21(2)16(12-15)28-18-13-17(22(21,3)23(18)14-27-23)29-20(26)9-7-5-4-6-8-19(24)25/h4-9,12,16-18,24H,10-11,13-14H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,17,15,26,25,27,24,28,23,19,16,18,13,12,20,14,11,10,29,21,9,7,8,5,6,4,1,2,3/CRV:4.3,5.3,6.3,7.3,8.3,9.3,12.3,15.3,19.3,20.3,25.1,26.1/rA:57OOOO1OO1CCCCCCCCCCCC3CC3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1s7;s7;s2s8;s3s7;s1s8;s10s11;s2s9;s7;s9;s9;s14;s16;s18s19;s3s4;s20;s21;s23;s24;s25;s26;s27;s5s6s28;s10;s11;s12;s12;s13;s13;s14;s15;s15;s15;s16;s16;s17;s17;s17;s18;s19;s19;s22;s22;s22;s23;s24;s25;s26;s27;s28;s5;/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-KIMIK2069</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000197669</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">6-Nov-2017</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">165</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C23H28O6)]</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="4.44497"
                        y3="-2.83664"
                        z3="0.14844"/>
                  <atom elementType="O"
                        id="a2"
                        x3="4.02991"
                        y3="0.43097"
                        z3="-1.7619"/>
                  <atom elementType="O"
                        id="a3"
                        x3="0.46236"
                        y3="-0.81882"
                        z3="-0.56686"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-0.60076"
                        y3="-2.5225"
                        z3="0.6606"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-10.38897"
                        y3="-0.33883"
                        z3="0.8142"/>
                  <atom elementType="O"
                        id="a6"
                        x3="-9.32943"
                        y3="1.32535"
                        z3="-0.42893"/>
                  <atom elementType="C"
                        id="a7"
                        x3="2.81135"
                        y3="-0.82959"
                        z3="0.56418"/>
                  <atom elementType="C"
                        id="a8"
                        x3="4.08674"
                        y3="-1.37928"
                        z3="-0.11317"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.89611"
                        y3="0.76724"
                        z3="0.48916"/>
                  <atom elementType="C"
                        id="a10"
                        x3="3.89746"
                        y3="-1.03163"
                        z3="-1.58895"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.77871"
                        y3="-1.4986"
                        z3="-0.44293"/>
                  <atom elementType="C"
                        id="a12"
                        x3="5.38311"
                        y3="-1.70937"
                        z3="0.52519"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.45843"
                        y3="-1.54057"
                        z3="-1.84387"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.98797"
                        y3="1.21349"
                        z3="-1.00685"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.57926"
                        y3="-1.35647"
                        z3="1.99347"/>
                  <atom elementType="C"
                        id="a16"
                        x3="4.1878"
                        y3="1.29644"
                        z3="1.18963"/>
                  <atom elementType="C"
                        id="a17"
                        x3="1.6479"
                        y3="1.41354"
                        z3="1.14895"/>
                  <atom elementType="C"
                        id="a18"
                        x3="3.37935"
                        y3="2.66108"
                        z3="-1.18972"/>
                  <atom elementType="C"
                        id="a19"
                        x3="4.27981"
                        y3="2.83899"
                        z3="1.1482"/>
                  <atom elementType="C"
                        id="a20"
                        x3="3.97524"
                        y3="3.41613"
                        z3="-0.22658"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-0.65952"
                        y3="-1.45266"
                        z3="0.00246"/>
                  <atom elementType="C"
                        id="a22"
                        x3="4.34933"
                        y3="4.86671"
                        z3="-0.45094"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-1.87602"
                        y3="-0.67346"
                        z3="-0.29912"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-3.10692"
                        y3="-1.08119"
                        z3="0.1569"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-4.34205"
                        y3="-0.37556"
                        z3="-0.10358"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-5.57101"
                        y3="-0.80017"
                        z3="0.36466"/>
                  <atom elementType="C"
                        id="a27"
                        x3="-6.80626"
                        y3="-0.09587"
                        z3="0.10129"/>
                  <atom elementType="C"
                        id="a28"
                        x3="-8.03668"
                        y3="-0.50446"
                        z3="0.55828"/>
                  <atom elementType="C"
                        id="a29"
                        x3="-9.25244"
                        y3="0.26708"
                        z3="0.24686"/>
                  <atom elementType="H"
                        id="a30"
                        x3="4.65984"
                        y3="-1.46787"
                        z3="-2.25249"/>
                  <atom elementType="H"
                        id="a31"
                        x3="1.57975"
                        y3="-2.51686"
                        z3="-0.06368"/>
                  <atom elementType="H"
                        id="a32"
                        x3="6.30378"
                        y3="-1.65995"
                        z3="-0.07083"/>
                  <atom elementType="H"
                        id="a33"
                        x3="5.50895"
                        y3="-1.57015"
                        z3="1.60619"/>
                  <atom elementType="H"
                        id="a34"
                        x3="1.92682"
                        y3="-0.90845"
                        z3="-2.5745"/>
                  <atom elementType="H"
                        id="a35"
                        x3="2.47841"
                        y3="-2.57226"
                        z3="-2.2327"/>
                  <atom elementType="H"
                        id="a36"
                        x3="2.00641"
                        y3="1.03165"
                        z3="-1.4923"/>
                  <atom elementType="H"
                        id="a37"
                        x3="2.80233"
                        y3="-2.4375"
                        z3="2.03052"/>
                  <atom elementType="H"
                        id="a38"
                        x3="3.21773"
                        y3="-0.84938"
                        z3="2.73843"/>
                  <atom elementType="H"
                        id="a39"
                        x3="1.5280"
                        y3="-1.2187"
                        z3="2.29816"/>
                  <atom elementType="H"
                        id="a40"
                        x3="5.07139"
                        y3="0.89118"
                        z3="0.66496"/>
                  <atom elementType="H"
                        id="a41"
                        x3="4.23201"
                        y3="0.9531"
                        z3="2.24027"/>
                  <atom elementType="H"
                        id="a42"
                        x3="0.71697"
                        y3="1.01572"
                        z3="0.71958"/>
                  <atom elementType="H"
                        id="a43"
                        x3="1.63833"
                        y3="1.22154"
                        z3="2.23692"/>
                  <atom elementType="H"
                        id="a44"
                        x3="1.6475"
                        y3="2.50623"
                        z3="0.99656"/>
                  <atom elementType="H"
                        id="a45"
                        x3="3.1867"
                        y3="3.09108"
                        z3="-2.18104"/>
                  <atom elementType="H"
                        id="a46"
                        x3="5.29812"
                        y3="3.1526"
                        z3="1.45669"/>
                  <atom elementType="H"
                        id="a47"
                        x3="3.59435"
                        y3="3.2965"
                        z3="1.89276"/>
                  <atom elementType="H"
                        id="a48"
                        x3="4.04931"
                        y3="5.21971"
                        z3="-1.45263"/>
                  <atom elementType="H"
                        id="a49"
                        x3="5.44315"
                        y3="5.01198"
                        z3="-0.34959"/>
                  <atom elementType="H"
                        id="a50"
                        x3="3.87286"
                        y3="5.52416"
                        z3="0.30363"/>
                  <atom elementType="H"
                        id="a51"
                        x3="-1.75126"
                        y3="0.23334"
                        z3="-0.90104"/>
                  <atom elementType="H"
                        id="a52"
                        x3="-3.14907"
                        y3="-2.00359"
                        z3="0.75436"/>
                  <atom elementType="H"
                        id="a53"
                        x3="-4.28986"
                        y3="0.54272"
                        z3="-0.70695"/>
                  <atom elementType="H"
                        id="a54"
                        x3="-5.62365"
                        y3="-1.71817"
                        z3="0.96812"/>
                  <atom elementType="H"
                        id="a55"
                        x3="-6.76449"
                        y3="0.82288"
                        z3="-0.50189"/>
                  <atom elementType="H"
                        id="a56"
                        x3="-8.16224"
                        y3="-1.40804"
                        z3="1.16404"/>
                  <atom elementType="H"
                        id="a57"
                        x3="-11.19154"
                        y3="0.20335"
                        z3="0.58541"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a3 a21" order="S"/>
                  <bond atomRefs2="a4 a21" order="S"/>
                  <bond atomRefs2="a5 a29" order="S"/>
                  <bond atomRefs2="a5 a57" order="S"/>
                  <bond atomRefs2="a6 a29" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a9 a16" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a30" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a31" order="S"/>
                  <bond atomRefs2="a12 a32" order="S"/>
                  <bond atomRefs2="a12 a33" order="S"/>
                  <bond atomRefs2="a13 a34" order="S"/>
                  <bond atomRefs2="a13 a35" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a36" order="S"/>
                  <bond atomRefs2="a15 a37" order="S"/>
                  <bond atomRefs2="a15 a38" order="S"/>
                  <bond atomRefs2="a15 a39" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a16 a41" order="S"/>
                  <bond atomRefs2="a16 a40" order="S"/>
                  <bond atomRefs2="a17 a43" order="S"/>
                  <bond atomRefs2="a17 a44" order="S"/>
                  <bond atomRefs2="a17 a42" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a45" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a47" order="S"/>
                  <bond atomRefs2="a19 a46" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a22 a50" order="S"/>
                  <bond atomRefs2="a22 a49" order="S"/>
                  <bond atomRefs2="a22 a48" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a23 a51" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a24 a52" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a25 a53" order="S"/>
                  <bond atomRefs2="a26 a27" order="S"/>
                  <bond atomRefs2="a26 a54" order="S"/>
                  <bond atomRefs2="a27 a28" order="S"/>
                  <bond atomRefs2="a27 a55" order="S"/>
                  <bond atomRefs2="a28 a29" order="S"/>
                  <bond atomRefs2="a28 a56" order="S"/>
               </bondArray>
               <formula concise="C 23 H 28 O 6"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">372.2424999999997</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/C23H28O6/c1-15-10-11-21(2)16(12-15)28-18-13-17(22(21,3)23(18)14-27-23)29-20(26)9-7-5-4-6-8-19(24)25/h4-9,12,16-18,24H,10-11,13-14H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,17,15,26,25,27,24,28,23,19,16,18,13,12,20,14,11,10,29,21,9,7,8,5,6,4,1,2,3/CRV:4.3,5.3,6.3,7.3,8.3,9.3,12.3,15.3,19.3,20.3,25.1,26.1/rA:57OOOO1OO1CCCCCCCCCCCC3CC3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1s7;s7;s2s8;s3s7;s1s8;s10s11;s2s9;s7;s9;s9;s14;s16;s18s19;s3s4;s20;s21;s23;s24;s25;s26;s27;s5s6s28;s10;s11;s12;s12;s13;s13;s14;s15;s15;s15;s16;s16;s17;s17;s17;s18;s19;s19;s22;s22;s22;s23;s24;s25;s26;s27;s28;s5;/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-11467.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=000197669-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">000197669</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="57">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="57">16 16 16 16 16 16 12 12 12 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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="57">15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="57">0 0 0 0 0 0 0 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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="57">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000427 0.000109 0.080549 0.022882</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.816324e-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">2701.7377895240</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">346</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">808</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">346</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">107</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">107</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">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</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">C23H28O6</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="4.241349"
                                 y3="-3.111147"
                                 z3="0.119825">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="4.071884"
                                 y3="0.245162"
                                 z3="-1.670544">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="0.405418"
                                 y3="-0.833443"
                                 z3="-0.616467">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-0.789465"
                                 y3="-2.515662"
                                 z3="0.515721">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-10.433046"
                                 y3="0.241551"
                                 z3="0.50655">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-9.243635"
                                 y3="1.885172"
                                 z3="-0.642921">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.71753"
                                 y3="-1.0272"
                                 z3="0.572526">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="3.976692"
                                 y3="-1.626157"
                                 z3="-0.093316">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.897954"
                                 y3="0.563411"
                                 z3="0.562497">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="3.84905"
                                 y3="-1.212398"
                                 z3="-1.558618">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.675643"
                                 y3="-1.594845"
                                 z3="-0.485979">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="5.233287"
                                 y3="-2.056955"
                                 z3="0.564272">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.390218"
                                 y3="-1.624466"
                                 z3="-1.869778">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.057211"
                                 y3="1.059489"
                                 z3="-0.912013">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.41545"
                                 y3="-1.592811"
                                 z3="1.973659">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="4.19862"
                                 y3="0.987682"
                                 z3="1.315771">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="1.672082"
                                 y3="1.25777"
                                 z3="1.215285">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.537829"
                                 y3="2.486976"
                                 z3="-1.027859">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="4.382159"
                                 y3="2.522449"
                                 z3="1.337348">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="4.150158"
                                 y3="3.168203"
                                 z3="-0.020972">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-0.767069"
                                 y3="-1.420152"
                                 z3="-0.101152">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="4.61485"
                                 y3="4.60127"
                                 z3="-0.178589">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-1.926902"
                                 y3="-0.558839"
                                 z3="-0.40265">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-3.191763"
                                 y3="-0.909218"
                                 z3="0.005606">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-4.375645"
                                 y3="-0.121734"
                                 z3="-0.258206">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-5.639903"
                                 y3="-0.489519"
                                 z3="0.161647">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-6.823901"
                                 y3="0.296752"
                                 z3="-0.105101">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-8.088369"
                                 y3="-0.054546"
                                 z3="0.304099">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-9.247637"
                                 y3="0.799447"
                                 z3="-0.00751">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="4.60256"
                                 y3="-1.668061"
                                 z3="-2.219229">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="1.406817"
                                 y3="-2.612985"
                                 z3="-0.152209">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="6.171403"
                                 y3="-2.040184"
                                 z3="-0.005787">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="5.337131"
                                 y3="-1.966389"
                                 z3="1.652752">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="1.917063"
                                 y3="-0.934606"
                                 z3="-2.588267">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="2.360331"
                                 y3="-2.64011"
                                 z3="-2.298229">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="2.080475"
                                 y3="0.955063"
                                 z3="-1.428982">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="2.573542"
                                 y3="-2.685867"
                                 z3="1.973841">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="3.061748"
                                 y3="-1.153242"
                                 z3="2.753928">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="1.366073"
                                 y3="-1.404077"
                                 z3="2.256752">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="5.071062"
                                 y3="0.550439"
                                 z3="0.79818">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="4.193513"
                                 y3="0.602926"
                                 z3="2.352898">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="0.731623"
                                 y3="0.932763"
                                 z3="0.747121">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="1.621159"
                                 y3="1.02578"
                                 z3="2.294273">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="1.740063"
                                 y3="2.353502"
                                 z3="1.10599">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="3.39826"
                                 y3="2.964809"
                                 z3="-2.006087">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="5.408206"
                                 y3="2.762795"
                                 z3="1.683662">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="3.704419"
                                 y3="2.991678"
                                 z3="2.081679">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="4.363898"
                                 y3="5.009104"
                                 z3="-1.172926">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="5.712087"
                                 y3="4.677004"
                                 z3="-0.043884">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="4.157108"
                                 y3="5.257078"
                                 z3="0.588899">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-1.732504"
                                 y3="0.360941"
                                 z3="-0.965109">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-3.304518"
                                 y3="-1.849335"
                                 z3="0.565093">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="-4.252951"
                                 y3="0.813892"
                                 z3="-0.823501">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="-5.763035"
                                 y3="-1.424849"
                                 z3="0.727033">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="-6.71159"
                                 y3="1.233465"
                                 z3="-0.670457">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="-8.283482"
                                 y3="-0.971213"
                                 z3="0.870508">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a57"
                                 x3="-11.195754"
                                 y3="0.838956"
                                 z3="0.27895">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a5 a29" order="S"/>
                           <bond atomRefs2="a5 a57" order="S"/>
                           <bond atomRefs2="a6 a29" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a16" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a30" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a31" order="S"/>
                           <bond atomRefs2="a12 a32" order="S"/>
                           <bond atomRefs2="a12 a33" order="S"/>
                           <bond atomRefs2="a13 a34" order="S"/>
                           <bond atomRefs2="a13 a35" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a36" order="S"/>
                           <bond atomRefs2="a15 a37" order="S"/>
                           <bond atomRefs2="a15 a38" order="S"/>
                           <bond atomRefs2="a15 a39" order="S"/>
                           <bond atomRefs2="a16 a19" order="S"/>
                           <bond atomRefs2="a16 a41" order="S"/>
                           <bond atomRefs2="a16 a40" order="S"/>
                           <bond atomRefs2="a17 a43" order="S"/>
                           <bond atomRefs2="a17 a44" order="S"/>
                           <bond atomRefs2="a17 a42" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a45" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a47" order="S"/>
                           <bond atomRefs2="a19 a46" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a22 a50" order="S"/>
                           <bond atomRefs2="a22 a49" order="S"/>
                           <bond atomRefs2="a22 a48" order="S"/>
                           <bond atomRefs2="a23 a24" order="S"/>
                           <bond atomRefs2="a23 a51" order="S"/>
                           <bond atomRefs2="a24 a25" order="S"/>
                           <bond atomRefs2="a24 a52" order="S"/>
                           <bond atomRefs2="a25 a26" order="S"/>
                           <bond atomRefs2="a25 a53" order="S"/>
                           <bond atomRefs2="a26 a27" order="S"/>
                           <bond atomRefs2="a26 a54" order="S"/>
                           <bond atomRefs2="a27 a28" order="S"/>
                           <bond atomRefs2="a27 a55" order="S"/>
                           <bond atomRefs2="a28 a29" order="S"/>
                           <bond atomRefs2="a28 a56" order="S"/>
                        </bondArray>
                        <formula concise="C 23 H 28 O 6"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">372.2424999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C23H28O6/c1-15-10-11-21(2)16(12-15)28-18-13-17(22(21,3)23(18)14-27-23)29-20(26)9-7-5-4-6-8-19(24)25/h4-9,12,16-18,24H,10-11,13-14H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,17,15,26,25,27,24,28,23,19,16,18,13,12,20,14,11,10,29,21,9,7,8,5,6,4,1,2,3/CRV:4.3,5.3,6.3,7.3,8.3,9.3,12.3,15.3,19.3,20.3,25.1,26.1/rA:57OOOO1OO1CCCCCCCCCCCC3CC3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1s7;s7;s2s8;s3s7;s1s8;s10s11;s2s9;s7;s9;s9;s14;s16;s18s19;s3s4;s20;s21;s23;s24;s25;s26;s27;s5s6s28;s10;s11;s12;s12;s13;s13;s14;s15;s15;s15;s16;s16;s17;s17;s17;s18;s19;s19;s22;s22;s22;s23;s24;s25;s26;s27;s28;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3039005 0.0503254 0.0459564</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= 26565 NPrTT= 135114 LenC2= 19555 LenP2D= 59848.</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= 346 RedAO= T EigKep= 9.71D-04 NBF= 346</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 346 1.00D-06 EigRej= -1.00D+00 NBFU= 346</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= 320 322 322 322 322 MxSgAt= 57 MxSgA2= 57.</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">-1342.23821407660</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1342.41144226736</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.173228190765</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1342.46004151978</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.048599252420</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1341.78973296645</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.670308553338</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1342.73754654955</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.947813583106</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1342.78158387966</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.044037330104</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1342.78972189901</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.008138019354</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1342.79029504469</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000573145678</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1342.79036714268</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000072097998</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1342.79038747391</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000020331225</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1342.79074168977</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000354215857</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1342.79074872559</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000007035821</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1342.79074372747</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000004998122</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1342.79074942333</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005695869</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1342.79074965595</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000232618</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1342.79074966099</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000005035</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1342.79074966158</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000589</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1342.79074966164</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000067</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1342.79074966167</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000022</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">-1342.79074966</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">19</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.336317508343e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-8.537525457309e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.156679409780e+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=      382540 IEndB=      382540 NGot=   402653184 MDV=   402407347</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402407347 LenY=   402287190</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=    57.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     58 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=1111111</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= 402652264 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= 620000000 NMat= 174 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= 174 NMatS0= 174 NMatT0= 0 NMatD0= 174 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 174 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">171 vectors produced by pass 0 Test12= 2.56D-14 1.00D-09 XBig12= 2.27D+03 3.23D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 171 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">171 vectors produced by pass 1 Test12= 2.56D-14 1.00D-09 XBig12= 7.48D+02 5.55D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">171 vectors produced by pass 2 Test12= 2.56D-14 1.00D-09 XBig12= 2.36D+00 1.60D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">171 vectors produced by pass 3 Test12= 2.56D-14 1.00D-09 XBig12= 1.35D-03 3.37D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">104 vectors produced by pass 4 Test12= 2.56D-14 1.00D-09 XBig12= 2.02D-07 3.44D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">10 vectors produced by pass 5 Test12= 2.56D-14 1.00D-09 XBig12= 1.63D-11 3.89D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 2.56D-14 1.00D-09 XBig12= 4.61D-15 3.72D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 5.68D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 800 with 174 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 337.07 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">562.523 -26.976 254.901 -11.820 -9.426 193.782</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">1055.785 -56.657 454.653 -56.392 -32.420 360.410</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">PT14234.300S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Mon Nov  6 10:14:28 2017</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="107">-18.81399 -18.81144 -18.77442 -18.76806 -18.76488 -18.75878 -10.04206 -10.03528 -9.96219 -9.95929 -9.95336 -9.95098 -9.94535 -9.94512 -9.94420 -9.94394 -9.94353 -9.93757 -9.93727 -9.93038 -9.92219 -9.91209 -9.90257 -9.90060 -9.89362 -9.89148 -9.89042 -9.88336 -9.87864 -1.01675 -1.00891 -0.96399 -0.93670 -0.93557 -0.92549 -0.78127 -0.77734 -0.76372 -0.75003 -0.71591 -0.70709 -0.67861 -0.67106 -0.65357 -0.63759 -0.63129 -0.61232 -0.60143 -0.59036 -0.57953 -0.55777 -0.54140 -0.52799 -0.52709 -0.51207 -0.49884 -0.48617 -0.48370 -0.45915 -0.45810 -0.44660 -0.43970 -0.43413 -0.42810 -0.42115 -0.41640 -0.41018 -0.40815 -0.40132 -0.39996 -0.39136 -0.38930 -0.38703 -0.37922 -0.37461 -0.36972 -0.36555 -0.35696 -0.35589 -0.35079 -0.34621 -0.34301 -0.34152 -0.33675 -0.33530 -0.33482 -0.33365 -0.32935 -0.32523 -0.32049 -0.31483 -0.30762 -0.30080 -0.28830 -0.28740 -0.28043 -0.27777 -0.27519 -0.26434 -0.24974 -0.24486 -0.23894 -0.23740 -0.22427 -0.22203 -0.21152 -0.19774</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="239">-0.13947 -0.07793 -0.02421 -0.02094 0.01689 0.02110 0.02328 0.02543 0.03759 0.05357 0.07137 0.07630 0.08171 0.08378 0.09113 0.09574 0.09705 0.10037 0.10292 0.10968 0.11427 0.11644 0.12062 0.12469 0.12762 0.12871 0.13161 0.13473 0.13669 0.14099 0.14457 0.14568 0.14820 0.15470 0.15764 0.15856 0.16465 0.16813 0.17098 0.17180 0.17435 0.18305 0.18932 0.19285 0.19792 0.20332 0.20520 0.20978 0.21594 0.22178 0.22582 0.22734 0.24279 0.24373 0.24549 0.24915 0.25211 0.25622 0.25856 0.26193 0.26368 0.26658 0.26967 0.27148 0.27744 0.28388 0.29007 0.29358 0.29649 0.29761 0.30501 0.31373 0.31742 0.32116 0.32864 0.33840 0.33965 0.34182 0.34558 0.35117 0.35544 0.35817 0.35985 0.36098 0.37077 0.37830 0.38112 0.38537 0.38987 0.39589 0.39755 0.40268 0.40457 0.41017 0.41296 0.41694 0.42005 0.42387 0.42830 0.43876 0.44281 0.45140 0.45236 0.45592 0.46901 0.47305 0.47847 0.48575 0.49361 0.49712 0.50092 0.50542 0.51169 0.51847 0.52591 0.53579 0.54094 0.54539 0.56514 0.56590 0.57101 0.58106 0.59003 0.59781 0.60425 0.61128 0.63924 0.64184 0.64302 0.65790 0.66282 0.68044 0.68726 0.70397 0.72941 0.74180 0.75117 0.75282 0.76168 0.76833 0.78073 0.78667 0.80002 0.80564 0.83223 0.84431 0.85722 0.86037 0.87384 0.87543 0.88183 0.89462 0.89919 0.91069 0.91969 0.93070 0.93456 0.94497 0.95245 0.95483 0.96352 0.97221 0.97450 0.98237 1.00218 1.00860 1.02125 1.02941 1.04749 1.04954 1.06673 1.07218 1.07894 1.09323 1.09987 1.12212 1.13859 1.15221 1.15490 1.15976 1.17107 1.17767 1.19241 1.21948 1.22282 1.23059 1.24734 1.25390 1.25815 1.27382 1.28332 1.30552 1.30746 1.32242 1.32411 1.33045 1.35225 1.36037 1.37732 1.41482 1.42443 1.47861 1.51456 1.55355 1.58190 1.69837 1.70522 1.75244 1.84216 1.88236 22.26865 22.38205 22.39142 22.42464 22.46919 22.47358 22.53981 22.55229 22.57136 22.59387 22.61488 22.62349 22.64559 22.66355 22.66702 22.67775 22.70115 22.71521 22.71833 22.72479 22.73200 22.75199 22.76843 41.44867 41.52459 41.52924 41.54641 41.57714 41.59055</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="57">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="57">O O O O O O C C C 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</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="57">-0.299944 -0.241492 -0.307728 -0.244286 -0.427645 -0.250719 0.242784 0.347418 0.343631 -0.240396 -0.105192 -0.476791 -0.541482 -0.138475 -0.830075 -0.509433 -0.856730 -0.444901 -0.550409 0.450412 0.224394 -0.824998 -0.362897 -0.136306 -0.186970 -0.190224 -0.135689 -0.310269 0.159244 0.261736 0.280167 0.225882 0.219886 0.250990 0.264041 0.223908 0.254894 0.205846 0.243891 0.241024 0.204338 0.261178 0.225907 0.237854 0.222386 0.213868 0.228530 0.232322 0.225358 0.219028 0.257754 0.264539 0.237826 0.238993 0.264474 0.258462 0.380085</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="29">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="29">O O O O O O C C C 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="29">-0.299944 -0.241492 -0.307728 -0.244286 -0.047560 -0.250719 0.242784 0.347418 0.343631 0.021339 0.174975 -0.031023 -0.026451 0.085433 -0.125444 -0.064071 -0.131791 -0.222515 -0.108010 0.450412 0.224394 -0.148290 -0.105144 0.128233 0.050856 0.048770 0.128785 -0.051807 0.159244</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">1.25587315e-01 8.43807524e-01 5.43937541e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">5.62522846e+02 -2.69755508e+01 2.54900636e+02 -1.18196818e+01 -9.42575638e+00 1.93781595e+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">-3.9447 -0.0007 -0.0005 0.0007 3.6927 12.2723 15.7243 18.4078 24.3032</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="165">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="165">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="165">15.4279 17.2850 24.2222 41.4314 44.7575 59.8371 82.9142 97.2042 101.6203 108.2682 128.8672 145.7982 153.0316 165.9751 175.6926 186.3487 191.0916 195.2848 206.4154 236.8701 241.3169 248.7570 256.3204 262.9809 281.1926 295.0149 299.4598 312.2112 325.4832 332.9721 339.1788 355.1503 366.5369 369.1535 389.1708 408.8577 432.0371 445.1442 466.1921 486.7742 510.5974 529.1166 532.9510 546.1563 571.0283 585.1202 595.8250 620.6080 622.0657 665.9710 689.2671 690.0160 703.9386 735.0750 758.2646 761.1001 789.7630 802.9210 817.6466 846.4839 849.0461 884.5471 885.6486 894.9601 903.3179 905.0742 913.3640 920.2624 923.0250 928.0919 943.6300 944.3286 965.3847 970.5557 990.4698 997.1706 1001.1503 1029.3583 1031.6839 1033.2090 1041.0525 1042.4250 1046.5653 1050.8225 1078.9152 1094.3340 1101.4411 1108.2867 1121.2755 1132.0386 1144.0709 1153.6713 1164.5992 1168.9279 1180.0526 1183.7296 1199.7463 1214.1850 1218.2852 1225.9669 1240.9706 1245.5758 1268.7484 1268.9526 1278.8508 1288.0550 1293.1146 1300.6711 1306.5781 1308.5487 1316.8809 1319.1989 1334.6117 1353.9340 1357.4732 1362.5254 1370.9958 1385.9839 1392.2112 1397.0079 1406.5959 1453.0994 1460.0109 1460.9760 1462.0250 1469.0525 1470.9938 1478.2608 1484.5563 1489.4826 1501.9471 1582.7440 1599.2640 1613.3392 1637.8079 1644.1842 1692.5815 2954.1626 2961.4018 2972.4429 2989.9292 2992.1609 2998.6382 3003.2324 3029.1214 3031.9060 3041.2728 3058.8577 3060.1324 3081.5180 3081.7402 3083.0272 3084.3634 3092.6769 3095.3132 3095.4819 3100.2678 3110.3201 3114.9498 3117.0434 3122.3004 3149.8353 3157.5187 3158.4639 3526.0144</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="165">5.6217 5.6388 6.0045 6.2282 5.1052 10.3668 4.1128 3.8951 4.1354 4.6620 3.2605 4.7755 1.2767 1.1986 3.1395 2.5441 3.2628 3.4382 1.4640 2.3915 3.6983 6.0420 3.7069 1.6603 3.4356 4.0292 3.1707 2.6508 3.2963 3.5716 3.3171 3.1194 2.7459 3.3719 5.3122 2.8046 2.9940 3.9107 3.3179 2.9867 3.8773 3.7969 4.3647 4.2139 4.0717 1.2368 4.4061 4.4433 4.2881 4.2495 4.4601 4.0083 5.4696 3.2668 2.9384 2.3847 2.7128 3.1546 2.7169 1.7759 1.9387 2.6683 1.8407 2.4937 2.2647 2.9194 3.2080 2.7799 1.9590 3.4441 1.2840 2.0133 2.0701 2.2355 2.0439 1.1667 2.8202 2.7269 1.4906 1.1036 1.8966 1.9924 1.5400 2.3215 2.1322 2.0494 2.7450 1.8997 1.7912 1.9083 1.8302 1.8053 1.5127 1.6012 2.5245 1.9901 2.6298 1.4615 1.6968 1.6142 2.2103 1.4665 1.7281 1.9762 1.3756 1.5251 1.3359 1.3906 1.2441 1.5754 1.3601 1.5154 1.3157 1.6197 1.7161 1.5278 1.8604 1.2514 1.5763 1.2485 1.7005 1.0744 1.0795 1.0528 1.0790 1.0667 1.0724 1.1989 1.2001 1.0538 1.0538 5.6020 8.7435 7.5002 6.1850 5.7823 6.7060 1.0583 1.0413 1.0834 1.0528 1.0554 1.0414 1.0811 1.0629 1.0965 1.0838 1.0540 1.1009 1.0982 1.0986 1.0978 1.0917 1.0985 1.1013 1.0948 1.0914 1.0919 1.0879 1.0912 1.0959 1.0916 1.0921 1.1179 1.0641</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="165">0.0008 0.0010 0.0021 0.0063 0.0060 0.0219 0.0167 0.0217 0.0252 0.0322 0.0319 0.0598 0.0176 0.0195 0.0571 0.0521 0.0702 0.0773 0.0368 0.0791 0.1269 0.2203 0.1435 0.0677 0.1601 0.2066 0.1675 0.1522 0.2057 0.2333 0.2248 0.2318 0.2174 0.2707 0.4740 0.2762 0.3293 0.4566 0.4249 0.4170 0.5956 0.6263 0.7304 0.7406 0.7822 0.2495 0.9216 1.0083 0.9777 1.1105 1.2485 1.1244 1.5969 1.0400 0.9954 0.8139 0.9969 1.1982 1.0702 0.7497 0.8234 1.2301 0.8506 1.1768 1.0888 1.4090 1.5768 1.3871 0.9834 1.7479 0.6736 1.0578 1.1367 1.2407 1.1814 0.6835 1.6654 1.7024 0.9348 0.6941 1.2111 1.2756 0.9938 1.5103 1.4624 1.4460 1.9621 1.3748 1.3269 1.4409 1.4114 1.4157 1.2088 1.2891 2.0712 1.6430 2.2303 1.2695 1.4838 1.4295 2.0055 1.3405 1.6390 1.8749 1.3255 1.4908 1.3161 1.3861 1.2513 1.5894 1.3897 1.5538 1.3808 1.7494 1.8632 1.6711 2.0602 1.4163 1.8001 1.4356 1.9823 1.3366 1.3557 1.3240 1.3589 1.3564 1.3672 1.5436 1.5584 1.3775 1.4006 8.2683 13.1758 11.5020 9.7749 9.2098 11.3191 5.4415 5.3806 5.6396 5.5450 5.5674 5.5173 5.7453 5.7464 5.9385 5.9061 5.8105 6.0740 6.1443 6.1470 6.1479 6.1189 6.1902 6.2167 6.1810 6.1807 6.2235 6.2193 6.2465 6.2946 6.3808 6.4153 6.5707 7.7947</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="165">0.1166 0.0486 0.0307 0.2947 0.2546 3.3467 0.2174 0.6232 0.5224 2.3606 0.0310 0.3156 0.4660 0.8682 5.8245 0.5653 2.6488 0.9500 1.7673 0.0112 0.6850 6.9847 9.2644 1.4846 7.5412 13.5682 2.0986 1.9541 0.5802 1.8515 4.3088 4.8428 0.7881 1.8368 24.9365 3.8367 12.1838 6.7902 2.7195 9.5689 3.6377 3.5759 12.6016 9.4947 8.8406 122.0553 12.1403 18.2837 3.8216 0.9485 0.2220 55.9572 2.1295 6.6963 11.2975 9.3547 14.3438 4.8924 4.9738 0.2928 0.5649 6.5777 28.0545 37.0583 2.3330 14.3157 14.0367 13.5596 0.1753 30.4335 2.1996 12.1015 77.7965 115.9454 22.5697 0.1738 80.0497 60.0131 19.7007 151.7765 530.5739 599.7165 11.1134 2.8036 13.8934 23.9271 489.1934 8.1858 3.0733 0.9198 18.1539 14.5163 23.9148 9.8062 2.2729 8.1637 1.5825 5.3691 104.2654 2.0394 11.9102 70.3343 3.6965 1.4429 4.9732 17.9606 0.4906 1.3296 8.1870 6.8187 0.7043 0.9978 3.9120 202.8236 31.7099 127.3688 8.5876 20.2280 15.2619 14.6176 10.9811 14.2141 12.8559 19.2235 10.4804 7.1607 10.0866 2.6656 6.7611 7.9465 9.3142 1.2100 82.4953 501.8665 160.8969 197.0033 13.7388 15.7668 73.4281 38.5651 4.0448 21.7715 28.8981 46.2487 13.9748 24.6423 8.4780 26.7464 31.9374 20.6668 29.4360 26.6486 16.2903 12.4454 25.8461 0.3759 4.1923 0.0043 17.6643 27.7429 7.5782 6.2883 6.1663 16.3170 79.2831</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="57">8 8 8 8 8 8 6 6 6 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</array>
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      </module>
   </module>
</module>
