<?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">000188150</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">26-Oct-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="-3.54667"
                        y3="-2.16806"
                        z3="-0.39829"/>
                  <atom elementType="O"
                        id="a2"
                        x3="3.41247"
                        y3="2.60238"
                        z3="0.48093"/>
                  <atom elementType="O"
                        id="a3"
                        x3="3.38831"
                        y3="-2.27418"
                        z3="0.01871"/>
                  <atom elementType="O"
                        id="a4"
                        x3="5.5983"
                        y3="-1.69431"
                        z3="0.21288"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.73846"
                        y3="0.2274"
                        z3="0.00663"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.70534"
                        y3="0.20372"
                        z3="0.08978"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.43153"
                        y3="1.44951"
                        z3="0.0764"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.45057"
                        y3="-1.02025"
                        z3="-0.13963"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.41046"
                        y3="1.42194"
                        z3="0.24695"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.40584"
                        y3="-1.04055"
                        z3="0.01546"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.8737"
                        y3="1.46131"
                        z3="-0.0131"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.83203"
                        y3="-0.98886"
                        z3="-0.19929"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.57605"
                        y3="0.23845"
                        z3="-0.15536"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-0.67963"
                        y3="2.66902"
                        z3="0.23546"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-0.6954"
                        y3="-2.26115"
                        z3="-0.22797"/>
                  <atom elementType="C"
                        id="a16"
                        x3="0.68001"
                        y3="2.65676"
                        z3="0.31715"/>
                  <atom elementType="C"
                        id="a17"
                        x3="0.65288"
                        y3="-2.27039"
                        z3="-0.15467"/>
                  <atom elementType="C"
                        id="a18"
                        x3="2.83789"
                        y3="1.37488"
                        z3="0.32999"/>
                  <atom elementType="C"
                        id="a19"
                        x3="2.80551"
                        y3="-1.00944"
                        z3="0.10383"/>
                  <atom elementType="C"
                        id="a20"
                        x3="3.5392"
                        y3="0.17372"
                        z3="0.26094"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-3.62956"
                        y3="2.67377"
                        z3="0.03439"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-4.99989"
                        y3="0.24447"
                        z3="-0.26655"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-5.00031"
                        y3="2.65792"
                        z3="-0.06281"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-5.69655"
                        y3="1.42689"
                        z3="-0.21948"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-3.91596"
                        y3="-2.84559"
                        z3="0.85071"/>
                  <atom elementType="C"
                        id="a26"
                        x3="4.87826"
                        y3="2.6843"
                        z3="0.57386"/>
                  <atom elementType="C"
                        id="a27"
                        x3="-4.66579"
                        y3="-4.07447"
                        z3="0.37651"/>
                  <atom elementType="C"
                        id="a28"
                        x3="4.75777"
                        y3="-2.54072"
                        z3="0.07461"/>
                  <atom elementType="C"
                        id="a29"
                        x3="5.12331"
                        y3="4.17086"
                        z3="0.72637"/>
                  <atom elementType="C"
                        id="a30"
                        x3="4.90433"
                        y3="-4.01438"
                        z3="-0.06695"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-1.23068"
                        y3="3.60885"
                        z3="0.28818"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-1.27589"
                        y3="-3.17302"
                        z3="-0.37736"/>
                  <atom elementType="H"
                        id="a33"
                        x3="1.25567"
                        y3="3.57757"
                        z3="0.43739"/>
                  <atom elementType="H"
                        id="a34"
                        x3="1.22903"
                        y3="-3.19407"
                        z3="-0.22456"/>
                  <atom elementType="H"
                        id="a35"
                        x3="4.62705"
                        y3="0.13695"
                        z3="0.32471"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-3.09451"
                        y3="3.6183"
                        z3="0.14725"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-5.50494"
                        y3="-0.71371"
                        z3="-0.40492"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-5.57173"
                        y3="3.58386"
                        z3="-0.02616"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-6.78149"
                        y3="1.44161"
                        z3="-0.30538"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-2.99114"
                        y3="-3.08861"
                        z3="1.40081"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-4.54223"
                        y3="-2.15943"
                        z3="1.44533"/>
                  <atom elementType="H"
                        id="a42"
                        x3="5.20071"
                        y3="2.09913"
                        z3="1.45236"/>
                  <atom elementType="H"
                        id="a43"
                        x3="5.30602"
                        y3="2.26726"
                        z3="-0.35423"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-5.00027"
                        y3="-4.6904"
                        z3="1.21795"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-5.54688"
                        y3="-3.7971"
                        z3="-0.21843"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-4.03584"
                        y3="-4.69551"
                        z3="-0.27551"/>
                  <atom elementType="H"
                        id="a47"
                        x3="6.19451"
                        y3="4.39047"
                        z3="0.80832"/>
                  <atom elementType="H"
                        id="a48"
                        x3="4.7262"
                        y3="4.73278"
                        z3="-0.13095"/>
                  <atom elementType="H"
                        id="a49"
                        x3="4.62534"
                        y3="4.56987"
                        z3="1.62142"/>
                  <atom elementType="H"
                        id="a50"
                        x3="5.4179"
                        y3="-4.44138"
                        z3="0.8101"/>
                  <atom elementType="H"
                        id="a51"
                        x3="5.51074"
                        y3="-4.26199"
                        z3="-0.95396"/>
                  <atom elementType="H"
                        id="a52"
                        x3="3.93516"
                        y3="-4.53149"
                        z3="-0.1715"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a25" order="S"/>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a2 a26" order="S"/>
                  <bond atomRefs2="a2 a18" order="S"/>
                  <bond atomRefs2="a3 a28" order="S"/>
                  <bond atomRefs2="a3 a19" order="S"/>
                  <bond atomRefs2="a4 a28" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a9 a16" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a10 a17" order="S"/>
                  <bond atomRefs2="a10 a19" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a13 a22" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a31" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a32" order="S"/>
                  <bond atomRefs2="a16 a33" order="S"/>
                  <bond atomRefs2="a17 a34" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a20 a35" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a36" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a37" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a23 a38" order="S"/>
                  <bond atomRefs2="a24 a39" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a25 a40" order="S"/>
                  <bond atomRefs2="a25 a41" order="S"/>
                  <bond atomRefs2="a26 a29" order="S"/>
                  <bond atomRefs2="a26 a43" order="S"/>
                  <bond atomRefs2="a26 a42" order="S"/>
                  <bond atomRefs2="a27 a46" order="S"/>
                  <bond atomRefs2="a27 a45" order="S"/>
                  <bond atomRefs2="a27 a44" order="S"/>
                  <bond atomRefs2="a28 a30" order="S"/>
                  <bond atomRefs2="a29 a48" order="S"/>
                  <bond atomRefs2="a29 a49" order="S"/>
                  <bond atomRefs2="a29 a47" order="S"/>
                  <bond atomRefs2="a30 a52" order="S"/>
                  <bond atomRefs2="a30 a51" order="S"/>
                  <bond atomRefs2="a30 a50" order="S"/>
               </bondArray>
               <formula concise="C 26 H 22 O 4"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">376.2757999999997</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/C26H22O4/c1-4-28-22-14-23(30-15(3)27)20-12-13-21-24-17(10-11-19(22)25(20)24)16-8-6-7-9-18(16)26(21)29-5-2/h6-14H,4-5H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:29,27,30,26,25,23,24,21,22,14,16,17,15,20,28,11,7,13,9,10,8,18,19,5,6,12,4,2,1,3/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.1/rA:52OOOO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCC3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s6;s6;s7;s1s8;s11s12;s7;s8;s9s14;s10s15;s2s9;s3s10;s18s19;s11;s13;s21;s22s23;s1;s2;s25;s3s4;s26;s28;s14;s15;s16;s17;s20;s21;s22;s23;s24;s25;s25;s26;s26;s27;s27;s27;s29;s29;s29;s30;s30;s30;/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-15464.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=000188150.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">000188150</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="52">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="52">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 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="52">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 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="52">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 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="52">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="56">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="56">1 1 2 2 3 3 4 5 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 13 14 14 15 15 16 17 18 19 20 21 21 22 22 23 23 24 25 25 25 26 26 26 27 27 27 28 29 29 29 30 30 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="56">12 25 18 26 19 28 28 6 7 8 9 10 11 14 12 15 16 18 17 19 13 21 13 22 16 31 17 32 33 34 20 20 35 23 36 24 37 24 38 39 27 40 41 29 42 43 44 45 46 30 47 48 49 50 51 52</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="56">1.3931 1.4681 1.3637 1.471 1.3952 1.3963 1.2008 1.4464 1.4067 1.444 1.4163 1.4298 1.445 1.4415 1.3831 1.4553 1.4364 1.4306 1.452 1.4028 1.4174 1.4296 1.4359 1.4282 1.3621 1.0907 1.3503 1.0912 1.0926 1.0909 1.3926 1.401 1.0903 1.3743 1.0914 1.3732 1.0919 1.4229 1.0887 1.0884 1.5157 1.1032 1.103 1.5143 1.1037 1.1037 1.0951 1.0987 1.0989 1.4877 1.0965 1.0993 1.0992 1.1024 1.1026 1.1035</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="56">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="96">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="96">12 18 19 6 6 7 5 5 9 5 5 11 5 5 12 6 6 16 6 6 17 7 7 13 1 1 8 11 11 12 7 7 16 8 8 17 9 9 14 10 10 15 2 2 9 3 3 10 18 18 19 11 11 23 13 13 24 21 21 24 22 22 23 1 1 1 27 27 40 2 2 2 29 29 42 25 25 25 44 44 45 3 3 4 26 26 26 47 47 48 28 28 28 50 50 51</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="96">1 2 3 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 28 28 28 29 29 29 29 29 29 30 30 30 30 30 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="96">25 26 28 7 8 8 9 10 10 11 14 14 12 15 15 16 18 18 17 19 19 13 21 21 8 13 13 12 22 22 16 31 31 17 32 32 14 33 33 15 34 34 9 20 20 10 20 20 19 35 35 23 36 36 24 37 37 24 38 38 23 39 39 27 40 41 40 41 41 29 42 43 42 43 43 44 45 46 45 46 46 4 30 30 47 48 49 48 49 49 50 51 52 51 52 52</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="96">113.4617 118.4877 125.473 120.2107 118.9439 120.8441 119.2921 120.0193 120.6884 119.7195 118.9128 121.3677 118.5112 119.1421 122.3453 119.4506 118.3521 122.1973 119.2813 117.791 122.9266 119.5863 122.1793 118.2342 119.9549 117.5196 122.3857 118.9308 119.8809 121.1848 121.3099 118.084 120.6061 121.377 116.4099 122.2002 120.8235 117.513 121.6635 121.2216 116.7942 121.9835 113.4044 124.7275 121.8681 113.1323 123.6169 123.2508 118.0495 121.9131 120.0373 121.0136 118.5699 120.4163 120.4473 117.8581 121.6874 120.3851 120.7519 118.8625 120.0321 120.9729 118.9943 103.4415 108.3618 108.3222 113.0874 113.0881 110.1342 102.843 108.1721 108.1806 113.1436 113.1342 110.8378 111.514 111.1894 111.1146 108.2464 108.2476 106.3244 123.8186 106.3746 129.8068 111.2355 111.3949 111.4097 107.9874 107.9988 106.6083 110.7247 110.6818 112.7492 107.266 107.6395 107.552</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="96">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="134">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="134">25 25 12 12 12 26 26 18 18 18 28 28 19 19 7 7 8 8 6 6 8 8 6 6 7 7 5 5 10 10 5 5 9 9 5 5 14 14 5 5 11 11 5 5 15 15 5 5 12 12 6 6 18 18 6 6 16 16 6 6 19 19 6 6 17 17 7 7 21 21 7 7 13 13 1 1 8 8 11 11 12 12 7 7 31 31 8 8 32 32 2 2 9 9 3 3 10 10 11 11 36 36 13 13 37 37 21 21 38 38 1 1 1 40 40 40 41 41 41 2 2 2 42 42 42 43 43 43 3 3 3 4 4 4</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="134">1 1 1 1 1 2 2 2 2 2 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 25 25 25 25 25 25 25 25 25 26 26 26 26 26 26 26 26 26 28 28 28 28 28 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="134">12 12 25 25 25 18 18 26 26 26 19 19 28 28 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 14 14 14 14 12 12 12 12 15 15 15 15 16 16 16 16 18 18 18 18 17 17 17 17 19 19 19 19 13 13 13 13 21 21 21 21 13 13 13 13 22 22 22 22 16 16 16 16 17 17 17 17 20 20 20 20 20 20 20 20 23 23 23 23 24 24 24 24 24 24 24 24 27 27 27 27 27 27 27 27 27 29 29 29 29 29 29 29 29 29 30 30 30 30 30 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="134">8 13 27 40 41 9 20 29 42 43 10 20 4 30 9 10 9 10 11 14 11 14 12 15 12 15 16 18 16 18 17 19 17 19 13 21 13 21 16 31 16 31 1 13 1 13 17 32 17 32 14 33 14 33 2 20 2 20 15 34 15 34 3 20 3 20 12 22 12 22 23 36 23 36 11 22 11 22 24 37 24 37 9 33 9 33 10 34 10 34 19 35 19 35 18 35 18 35 24 38 24 38 23 39 23 39 22 39 22 39 44 45 46 44 45 46 44 45 46 47 48 49 47 48 49 47 48 49 50 51 52 50 51 52</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="134">90.3804 -93.8151 -179.8998 -59.6259 59.8441 -179.7969 0.2638 179.8413 -60.217 59.9066 179.8885 -0.0851 0.4807 -179.5672 0.2379 -179.863 -179.3637 0.5354 179.7561 -0.1879 -0.65 179.4061 179.1009 -1.3076 -0.498 179.0934 -0.166 179.861 179.9356 -0.0373 0.5049 -179.8745 -179.5974 0.0231 0.7042 -179.1793 -179.3533 0.7632 0.0695 -179.9891 -179.8735 0.068 177.2184 1.625 -2.3592 -177.9527 1.0656 -177.6583 -179.3594 1.9167 0.0492 -179.9296 -179.9789 0.0423 -179.9596 -0.0183 0.0682 -179.9905 -0.7871 178.9203 179.6129 -0.6797 -179.9252 0.0485 -0.3196 179.6542 0.3616 -178.9703 -179.7503 0.9178 179.5151 -0.3205 -0.3699 179.7944 -177.2648 2.0581 -1.5697 177.7532 -0.8357 178.2022 179.8478 -1.1143 0.001 179.9788 -179.939 0.0388 -0.0063 -179.6984 178.6431 -1.049 -179.98 -0.0307 0.0856 -179.9651 179.8688 -0.0815 -0.1022 179.9475 -0.2807 -179.9982 179.552 -0.1656 0.1784 179.8746 -178.8219 0.8742 0.3816 -179.3205 -179.8956 0.4023 179.5265 -59.5583 58.6613 62.5279 -176.5568 -58.3372 -63.5218 57.3934 175.613 -179.9543 -59.4189 59.4857 63.6019 -175.8627 -56.958 -63.5049 57.0304 175.9351 -121.0572 120.1243 -0.395 58.891 -59.9274 179.5532</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="134">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">296</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">312</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">52</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</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= 25200 NPrTT= 129982 LenC2= 20184 LenP2D= 61273.</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= 344 RedAO= T EigKep= 4.69D-05 NBF= 344</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 344 1.00D-06 EigRej= -1.00D+00 NBFU= 344</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 7 out of a maximum of 296</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
                            size="150">0.00513 0.00576 0.00751 0.00769 0.00901 0.01514 0.01601 0.01625 0.01657 0.01676 0.01689 0.01705 0.01729 0.01729 0.01732 0.01737 0.01753 0.01757 0.01832 0.01850 0.01935 0.01953 0.01978 0.01993 0.02007 0.02013 0.02021 0.02038 0.02070 0.02077 0.02105 0.02132 0.02136 0.02170 0.02219 0.02243 0.02273 0.02369 0.02757 0.05389 0.05413 0.05451 0.05661 0.05713 0.05755 0.05810 0.05814 0.07315 0.07640 0.10554 0.11075 0.12476 0.13484 0.13526 0.14410 0.15994 0.15997 0.15999 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16007 0.16023 0.16062 0.16257 0.16438 0.16981 0.21975 0.22001 0.22446 0.22526 0.22651 0.22729 0.23960 0.24424 0.24497 0.24680 0.24806 0.24991 0.24994 0.24999 0.24999 0.25000 0.25000 0.25052 0.25624 0.26156 0.27188 0.30154 0.30834 0.31214 0.32316 0.33233 0.33274 0.33322 0.33346 0.33366 0.33404 0.33422 0.33764 0.33782 0.33813 0.33972 0.34033 0.34155 0.34290 0.34473 0.34523 0.34596 0.34665 0.34683 0.34702 0.34723 0.34934 0.34979 0.35117 0.35898 0.36709 0.36789 0.37020 0.37540 0.37955 0.38669 0.38866 0.39079 0.39157 0.39600 0.39693 0.40966 0.41327 0.42051 0.42639 0.43691 0.44566 0.45198 0.46466 0.46953 0.47112 0.48293 0.49590 0.50625 0.52350 0.53077 0.72331 0.97253</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.15759062D-06.</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">0.00131442 0.00000330 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000178 0.00000045 0.00000045</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="286">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 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</array>
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                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000234 0.000037 0.008801 0.001314</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">-2.539137e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="56">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="56">1 1 2 2 3 3 4 5 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 13 14 14 15 15 16 17 18 19 20 21 21 22 22 23 23 24 25 25 25 26 26 26 27 27 27 28 29 29 29 30 30 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="56">12 25 18 26 19 28 28 6 7 8 9 10 11 14 12 15 16 18 17 19 13 21 13 22 16 31 17 32 33 34 20 20 35 23 36 24 37 24 38 39 27 40 41 29 42 43 44 45 46 30 47 48 49 50 51 52</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="56">1.4184 1.4924 1.3985 1.4799 1.4297 1.4093 1.25 1.4441 1.4359 1.4539 1.4384 1.4445 1.4553 1.4399 1.4094 1.448 1.4351 1.4342 1.4467 1.42 1.4488 1.4327 1.4342 1.4347 1.3872 1.0933 1.3793 1.0937 1.0928 1.0925 1.4084 1.4142 1.0884 1.3984 1.0937 1.3947 1.094 1.4287 1.0955 1.0954 1.5258 1.1088 1.1089 1.5255 1.1085 1.1085 1.1053 1.1037 1.1037 1.5133 1.1051 1.1033 1.1033 1.104 1.1041 1.0987</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="56">-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 =    0.0002|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-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 =    0.0001|-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 =    0.0001|-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 =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="96">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="96">12 18 19 6 6 7 5 5 9 5 5 11 5 5 12 6 6 16 6 6 17 7 7 13 1 1 8 11 11 12 7 7 16 8 8 17 9 9 14 10 10 15 2 2 9 3 3 10 18 18 19 11 11 23 13 13 24 21 21 24 22 22 23 1 1 1 27 27 40 2 2 2 29 29 42 25 25 25 44 44 45 3 3 4 26 26 26 47 47 48 28 28 28 50 50 51</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="96">1 2 3 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 28 28 28 29 29 29 29 29 29 30 30 30 30 30 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="96">25 26 28 7 8 8 9 10 10 11 14 14 12 15 15 16 18 18 17 19 19 13 21 21 8 13 13 12 22 22 16 31 31 17 32 32 14 33 33 15 34 34 9 20 20 10 20 20 19 35 35 23 36 36 24 37 37 24 38 38 23 39 39 27 40 41 40 41 41 29 42 43 42 43 43 44 45 46 45 46 46 4 30 30 47 48 49 48 49 49 50 51 52 51 52 52</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="96">114.2034 118.1449 126.2661 120.4396 119.091 120.4678 119.5255 120.0507 120.4238 119.5049 118.1944 122.3001 119.228 119.29 121.4817 119.2569 118.7674 121.9756 119.35 117.8516 122.7967 119.514 122.8234 117.6626 119.4393 118.7009 121.8208 119.4146 119.826 120.7579 121.8381 119.6683 118.4936 121.2748 117.792 120.9111 120.745 118.3772 120.8777 120.926 118.2721 120.7995 115.4432 123.0995 121.4572 113.6647 123.5448 122.7904 118.7094 121.9994 119.2912 121.5934 119.8086 118.5974 120.7955 118.0742 121.1099 120.3049 119.8821 119.8111 119.811 120.3081 119.8783 107.1193 108.8495 108.9063 111.7405 111.7225 108.4292 106.835 109.155 109.1597 111.5147 111.5024 108.6197 110.2219 110.7165 110.6594 108.5004 108.52 108.1482 125.0324 109.5519 125.4145 109.8471 110.774 110.7959 108.4548 108.4503 108.4484 109.2167 109.201 111.6225 107.2288 109.7781 109.6886</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="96">-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0002|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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 =    0.0001|-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 =    0.0001|-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 =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="133">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="133">25 25 12 12 12 26 26 18 18 18 28 28 19 19 7 7 8 8 6 6 8 8 6 6 7 7 5 5 10 10 5 5 9 9 5 5 14 14 5 5 11 11 5 5 15 15 5 5 12 12 6 6 18 18 6 6 16 16 6 6 19 19 6 6 17 17 7 7 21 21 7 7 13 13 1 1 8 8 11 11 12 12 7 7 31 31 8 8 32 32 2 2 9 9 3 3 10 10 11 11 36 36 13 13 37 37 21 21 38 38 1 1 1 40 40 40 41 41 41 2 2 2 42 42 42 43 43 43 3 3 3 4 4</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="133">1 1 1 1 1 2 2 2 2 2 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 25 25 25 25 25 25 25 25 25 26 26 26 26 26 26 26 26 26 28 28 28 28 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="133">12 12 25 25 25 18 18 26 26 26 19 19 28 28 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 14 14 14 14 12 12 12 12 15 15 15 15 16 16 16 16 18 18 18 18 17 17 17 17 19 19 19 19 13 13 13 13 21 21 21 21 13 13 13 13 22 22 22 22 16 16 16 16 17 17 17 17 20 20 20 20 20 20 20 20 23 23 23 23 24 24 24 24 24 24 24 24 27 27 27 27 27 27 27 27 27 29 29 29 29 29 29 29 29 29 30 30 30 30 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="133">8 13 27 40 41 9 20 29 42 43 10 20 4 30 9 10 9 10 11 14 11 14 12 15 12 15 16 18 16 18 17 19 17 19 13 21 13 21 16 31 16 31 1 13 1 13 17 32 17 32 14 33 14 33 2 20 2 20 15 34 15 34 3 20 3 20 12 22 12 22 23 36 23 36 11 22 11 22 24 37 24 37 9 33 9 33 10 34 10 34 19 35 19 35 18 35 18 35 24 38 24 38 23 39 23 39 22 39 22 39 44 45 46 44 45 46 44 45 46 47 48 49 47 48 49 47 48 49 50 51 52 50 51</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="133">90.0616 -92.1688 -179.2974 -58.3205 59.7154 -179.8901 0.1348 179.9064 -59.3815 59.2065 179.8983 -0.0296 0.1565 -179.4543 0.1803 -179.7987 -179.358 0.6629 179.4725 -0.2619 -0.9956 179.27 178.7517 -1.4653 -0.7865 178.9965 -0.0005 179.9178 179.9785 -0.1032 0.4738 -179.9858 -179.5051 0.0353 1.18 -178.8212 -179.097 0.9018 0.1704 -179.7969 -179.5561 0.4766 -179.8693 2.4332 0.3526 -177.3449 1.1527 -177.1496 -179.0693 2.6284 -0.0933 179.9308 179.991 0.0151 -179.8764 0.0991 0.0396 -179.9848 -0.8234 178.6206 179.66 -0.8959 -179.8873 0.0411 -0.3639 179.5645 0.3915 -179.1684 -179.6074 0.8327 179.7869 0.0841 -0.2143 -179.9171 -179.9567 -0.401 -2.2427 177.3131 -0.8372 177.5344 179.6089 -2.0195 0.007 179.9823 179.9747 -0.05 0.0026 -179.4274 178.2521 -1.1779 179.9479 -0.086 -0.0258 179.9403 179.875 -0.0921 -0.0464 179.9866 -0.4216 -179.9155 179.2846 -0.2093 0.196 179.6187 -178.1259 1.2968 0.4362 -178.989 179.9304 0.5052 179.9325 -60.0116 59.889 60.8037 -179.1404 -59.2398 -60.8798 59.1761 179.0767 -179.9135 -60.1202 60.2849 60.8921 -179.3146 -58.9095 -60.7205 59.0729 179.4779 -122.4232 120.6062 -0.8469 57.9679 -59.0027</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="133">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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 =   -0.0002|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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|-DE/DX =   -0.0002|-DE/DX =   -0.0002</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-3.546668"
                                 y3="-2.168057"
                                 z3="-0.398289">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="3.412469"
                                 y3="2.602377"
                                 z3="0.480926">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="3.388313"
                                 y3="-2.274176"
                                 z3="0.018714">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="5.598297"
                                 y3="-1.694306"
                                 z3="0.212879">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.73846"
                                 y3="0.227395"
                                 z3="0.006627">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.705343"
                                 y3="0.203722"
                                 z3="0.089776">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.43153"
                                 y3="1.449512"
                                 z3="0.0764">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.450568"
                                 y3="-1.020246"
                                 z3="-0.139632">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.410458"
                                 y3="1.421943"
                                 z3="0.246953">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.405839"
                                 y3="-1.040551"
                                 z3="0.015458">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.873702"
                                 y3="1.461311"
                                 z3="-0.013102">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.83203"
                                 y3="-0.988861"
                                 z3="-0.199291">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.576047"
                                 y3="0.238452"
                                 z3="-0.15536">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-0.679628"
                                 y3="2.669015"
                                 z3="0.23546">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-0.695395"
                                 y3="-2.261151"
                                 z3="-0.227974">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="0.680008"
                                 y3="2.656759"
                                 z3="0.317151">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="0.652876"
                                 y3="-2.270387"
                                 z3="-0.154668">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="2.837885"
                                 y3="1.374882"
                                 z3="0.329989">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="2.80551"
                                 y3="-1.009443"
                                 z3="0.103827">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="3.539199"
                                 y3="0.17372"
                                 z3="0.260942">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-3.629562"
                                 y3="2.673771"
                                 z3="0.034393">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-4.999885"
                                 y3="0.244473"
                                 z3="-0.266545">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-5.000315"
                                 y3="2.657915"
                                 z3="-0.062813">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-5.696546"
                                 y3="1.426894"
                                 z3="-0.219476">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-3.915963"
                                 y3="-2.845589"
                                 z3="0.850705">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="4.878259"
                                 y3="2.684304"
                                 z3="0.573861">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-4.665791"
                                 y3="-4.074472"
                                 z3="0.376513">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="4.757765"
                                 y3="-2.540718"
                                 z3="0.074612">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="5.123306"
                                 y3="4.170863"
                                 z3="0.72637">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="4.904333"
                                 y3="-4.014376"
                                 z3="-0.06695">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-1.230684"
                                 y3="3.608849"
                                 z3="0.288182">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-1.275889"
                                 y3="-3.17302"
                                 z3="-0.377357">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="1.255672"
                                 y3="3.577571"
                                 z3="0.43739">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="1.229032"
                                 y3="-3.194073"
                                 z3="-0.224559">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="4.627051"
                                 y3="0.136947"
                                 z3="0.324707">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-3.094513"
                                 y3="3.618303"
                                 z3="0.14725">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-5.504937"
                                 y3="-0.713712"
                                 z3="-0.40492">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-5.571725"
                                 y3="3.583859"
                                 z3="-0.026163">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-6.781489"
                                 y3="1.441606"
                                 z3="-0.305383">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-2.99114"
                                 y3="-3.088614"
                                 z3="1.400806">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-4.542234"
                                 y3="-2.159427"
                                 z3="1.445326">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="5.200708"
                                 y3="2.099128"
                                 z3="1.452355">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="5.306022"
                                 y3="2.267262"
                                 z3="-0.354226">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-5.000274"
                                 y3="-4.690395"
                                 z3="1.217945">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-5.546879"
                                 y3="-3.797104"
                                 z3="-0.21843">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-4.03584"
                                 y3="-4.695513"
                                 z3="-0.275512">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="6.194511"
                                 y3="4.390466"
                                 z3="0.808322">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="4.726195"
                                 y3="4.732782"
                                 z3="-0.13095">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="4.625341"
                                 y3="4.569869"
                                 z3="1.621415">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="5.417902"
                                 y3="-4.441378"
                                 z3="0.810102">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="5.510736"
                                 y3="-4.261989"
                                 z3="-0.953955">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="3.935164"
                                 y3="-4.531491"
                                 z3="-0.171499">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a25" order="S"/>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a2 a26" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a3 a28" order="S"/>
                           <bond atomRefs2="a3 a19" order="S"/>
                           <bond atomRefs2="a4 a28" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a16" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a10 a19" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a31" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a32" order="S"/>
                           <bond atomRefs2="a16 a33" order="S"/>
                           <bond atomRefs2="a17 a34" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a20 a35" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a36" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a22 a37" order="S"/>
                           <bond atomRefs2="a23 a24" order="S"/>
                           <bond atomRefs2="a23 a38" order="S"/>
                           <bond atomRefs2="a24 a39" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a25 a40" order="S"/>
                           <bond atomRefs2="a25 a41" order="S"/>
                           <bond atomRefs2="a26 a29" order="S"/>
                           <bond atomRefs2="a26 a43" order="S"/>
                           <bond atomRefs2="a26 a42" order="S"/>
                           <bond atomRefs2="a27 a46" order="S"/>
                           <bond atomRefs2="a27 a45" order="S"/>
                           <bond atomRefs2="a27 a44" order="S"/>
                           <bond atomRefs2="a28 a30" order="S"/>
                           <bond atomRefs2="a29 a48" order="S"/>
                           <bond atomRefs2="a29 a49" order="S"/>
                           <bond atomRefs2="a29 a47" order="S"/>
                           <bond atomRefs2="a30 a52" order="S"/>
                           <bond atomRefs2="a30 a51" order="S"/>
                           <bond atomRefs2="a30 a50" order="S"/>
                        </bondArray>
                        <formula concise="C 26 H 22 O 4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">376.2757999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C26H22O4/c1-4-28-22-14-23(30-15(3)27)20-12-13-21-24-17(10-11-19(22)25(20)24)16-8-6-7-9-18(16)26(21)29-5-2/h6-14H,4-5H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:29,27,30,26,25,23,24,21,22,14,16,17,15,20,28,11,7,13,9,10,8,18,19,5,6,12,4,2,1,3/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.1/rA:52OOOO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCC3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s6;s6;s7;s1s8;s11s12;s7;s8;s9s14;s10s15;s2s9;s3s10;s18s19;s11;s13;s21;s22s23;s1;s2;s25;s3s4;s26;s28;s14;s15;s16;s17;s20;s21;s22;s23;s24;s25;s25;s26;s26;s27;s27;s27;s29;s29;s29;s30;s30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2372815 0.0981469 0.0701229</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="100">-9.97032 -9.96507 -9.95867 -9.94670 -9.94648 -9.91441 -9.91294 -9.91203 -9.91119 -9.90997 -9.90975 -9.90897 -9.90839 -9.90830 -9.90237 -9.90056 -9.90001 -9.89976 -9.89894 -9.89763 -9.89759 -9.89675 -9.89648 -9.89287 -9.88535 -1.04553 -0.98678 -0.97387 -0.96101 -0.81706 -0.79291 -0.76336 -0.75658 -0.72510 -0.72263 -0.70289 -0.69777 -0.68403 -0.67638 -0.67109 -0.65881 -0.63562 -0.60328 -0.58664 -0.57072 -0.56986 -0.56450 -0.54193 -0.54048 -0.52001 -0.50565 -0.48934 -0.48155 -0.46267 -0.46031 -0.45859 -0.44851 -0.44267 -0.43870 -0.43224 -0.42339 -0.41834 -0.41254 -0.40312 -0.39748 -0.39250 -0.38905 -0.37984 -0.37744 -0.37450 -0.36619 -0.36275 -0.36052 -0.35987 -0.34919 -0.34872 -0.34775 -0.34345 -0.33902 -0.33502 -0.32665 -0.32238 -0.32171 -0.31782 -0.31260 -0.30575 -0.30293 -0.29451 -0.29040 -0.28569 -0.27323 -0.26706 -0.24289 -0.24256 -0.24161 -0.22567 -0.21993 -0.21241 -0.20136 -0.16077</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="239">-0.08312 -0.06219 -0.04384 -0.03442 -0.02611 -0.00083 0.01306 0.05677 0.06689 0.06753 0.06925 0.08012 0.08544 0.08867 0.09279 0.09922 0.10663 0.11357 0.11488 0.12198 0.12968 0.13227 0.13866 0.14230 0.14358 0.15218 0.15777 0.15850 0.16132 0.16359 0.16933 0.17068 0.17639 0.17804 0.18140 0.18335 0.18988 0.19340 0.19715 0.19835 0.20276 0.20496 0.21070 0.21196 0.21921 0.22335 0.22490 0.23255 0.23783 0.24283 0.24328 0.25118 0.25124 0.25585 0.26050 0.26499 0.26591 0.26892 0.27389 0.27528 0.27669 0.28088 0.28608 0.28697 0.29146 0.29575 0.30009 0.30322 0.30857 0.31145 0.32079 0.32507 0.32844 0.33281 0.33712 0.34189 0.34614 0.34905 0.35222 0.35639 0.35966 0.36566 0.36679 0.36906 0.37417 0.37802 0.38470 0.38691 0.38759 0.39342 0.39777 0.40018 0.40299 0.40824 0.41607 0.41781 0.42070 0.42421 0.42661 0.43386 0.43825 0.44568 0.44717 0.45899 0.46592 0.47445 0.48359 0.49008 0.49983 0.50190 0.50521 0.51320 0.52242 0.53795 0.54147 0.55049 0.55202 0.56206 0.56812 0.57722 0.58279 0.58689 0.59414 0.61415 0.62200 0.62972 0.63950 0.64513 0.64959 0.66086 0.66692 0.67721 0.68721 0.69819 0.70170 0.70547 0.73218 0.73765 0.74373 0.75736 0.77317 0.79090 0.79774 0.80450 0.81904 0.83495 0.83810 0.84807 0.84988 0.86736 0.88376 0.89479 0.89901 0.90599 0.91761 0.93738 0.93855 0.95579 0.96123 0.97469 0.98325 0.99128 1.00011 1.00647 1.01058 1.01931 1.03082 1.04055 1.04879 1.06688 1.06931 1.08374 1.08510 1.09145 1.09685 1.09969 1.10773 1.10929 1.11530 1.12823 1.13339 1.15824 1.17177 1.17269 1.17938 1.19564 1.20679 1.21216 1.22232 1.24194 1.24881 1.25960 1.26918 1.28545 1.29713 1.30928 1.31314 1.33286 1.35342 1.38140 1.41413 1.43766 1.47241 1.50540 1.54448 1.68022 1.72154 1.78411 1.84244 22.24701 22.37572 22.44951 22.49933 22.51009 22.51769 22.52468 22.55039 22.58393 22.60380 22.61514 22.62750 22.63409 22.63481 22.64704 22.68071 22.70623 22.74893 22.75833 22.78039 22.79665 22.79892 22.81079 22.83383 22.83698 22.87693 41.50696 41.52294 41.58035 41.58791</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="344">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
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               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
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                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-0.727101"
                                 y3="2.706774"
                                 z3="0.239942">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-0.740462"
                                 y3="-2.236129"
                                 z3="-0.288245">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="0.657006"
                                 y3="2.696253"
                                 z3="0.332599">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="0.636262"
                                 y3="-2.249014"
                                 z3="-0.205447">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="2.819088"
                                 y3="1.422829"
                                 z3="0.342582">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="2.797381"
                                 y3="-0.991599"
                                 z3="0.082754">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="3.526021"
                                 y3="0.207452"
                                 z3="0.260054">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-3.718734"
                                 y3="2.696251"
                                 z3="-0.002743">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-5.070071"
                                 y3="0.234693"
                                 z3="-0.3352">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-5.112432"
                                 y3="2.667078"
                                 z3="-0.113387">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-5.796075"
                                 y3="1.424473"
                                 z3="-0.286014">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-3.96917"
                                 y3="-2.870592"
                                 z3="0.87172">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="4.922264"
                                 y3="2.687427"
                                 z3="0.618483">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-4.696679"
                                 y3="-4.163277"
                                 z3="0.514416">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="4.789703"
                                 y3="-2.554615"
                                 z3="0.043326">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="5.326214"
                                 y3="4.147045"
                                 z3="0.801141">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="5.017862"
                                 y3="-4.042106"
                                 z3="-0.116102">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-1.247087"
                                 y3="3.666055"
                                 z3="0.307829">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-1.30163"
                                 y3="-3.158966"
                                 z3="-0.460618">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="1.217006"
                                 y3="3.624629"
                                 z3="0.46952">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="1.193116"
                                 y3="-3.185021"
                                 z3="-0.291444">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="4.611471"
                                 y3="0.165841"
                                 z3="0.328031">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-3.223209"
                                 y3="3.663916"
                                 z3="0.116755">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-5.568741"
                                 y3="-0.725467"
                                 z3="-0.496971">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-5.682613"
                                 y3="3.601761"
                                 z3="-0.075896">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-6.88659"
                                 y3="1.411267"
                                 z3="-0.388547">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-3.044942"
                                 y3="-3.066414"
                                 z3="1.452194">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-4.613753"
                                 y3="-2.185826"
                                 z3="1.459369">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="5.239667"
                                 y3="2.066832"
                                 z3="1.48045">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="5.357572"
                                 y3="2.258012"
                                 z3="-0.306174">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-4.993688"
                                 y3="-4.701056"
                                 z3="1.433288">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-5.60473"
                                 y3="-3.949985"
                                 z3="-0.075536">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-4.045569"
                                 y3="-4.824037"
                                 z3="-0.083542">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="6.425707"
                                 y3="4.224958"
                                 z3="0.880395">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="4.993944"
                                 y3="4.755386"
                                 z3="-0.057213">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="4.879441"
                                 y3="4.565197"
                                 z3="1.719227">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="5.565716"
                                 y3="-4.422042"
                                 z3="0.76379">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="5.655616"
                                 y3="-4.218989"
                                 z3="-0.99987">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="4.070566"
                                 y3="-4.587286"
                                 z3="-0.228134">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a25" order="S"/>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a2 a26" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a3 a19" order="S"/>
                           <bond atomRefs2="a3 a28" order="S"/>
                           <bond atomRefs2="a4 a28" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a16" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a10 a19" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a31" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a32" order="S"/>
                           <bond atomRefs2="a16 a33" order="S"/>
                           <bond atomRefs2="a17 a34" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a20 a35" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a36" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a22 a37" order="S"/>
                           <bond atomRefs2="a23 a24" order="S"/>
                           <bond atomRefs2="a23 a38" order="S"/>
                           <bond atomRefs2="a24 a39" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a25 a41" order="S"/>
                           <bond atomRefs2="a25 a40" order="S"/>
                           <bond atomRefs2="a26 a29" order="S"/>
                           <bond atomRefs2="a26 a43" order="S"/>
                           <bond atomRefs2="a26 a42" order="S"/>
                           <bond atomRefs2="a27 a44" order="S"/>
                           <bond atomRefs2="a27 a46" order="S"/>
                           <bond atomRefs2="a27 a45" order="S"/>
                           <bond atomRefs2="a28 a30" order="S"/>
                           <bond atomRefs2="a29 a47" order="S"/>
                           <bond atomRefs2="a29 a49" order="S"/>
                           <bond atomRefs2="a29 a48" order="S"/>
                           <bond atomRefs2="a30 a51" order="S"/>
                           <bond atomRefs2="a30 a50" order="S"/>
                           <bond atomRefs2="a30 a52" order="S"/>
                        </bondArray>
                        <formula concise="C 26 H 22 O 4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">376.2757999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C26H22O4/c1-4-28-22-14-23(30-15(3)27)20-12-13-21-24-17(10-11-19(22)25(20)24)16-8-6-7-9-18(16)26(21)29-5-2/h6-14H,4-5H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:29,27,30,26,25,23,24,21,22,14,16,17,15,20,28,11,7,13,9,10,8,18,19,5,6,12,4,2,1,3/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.1/rA:52OOOO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCC3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s6;s6;s7;s1s8;s11s12;s7;s8;s9s14;s10s15;s2s9;s3s10;s18s19;s11;s13;s21;s22s23;s1;s2;s25;s3s4;s26;s28;s14;s15;s16;s17;s20;s21;s22;s23;s24;s25;s25;s26;s26;s27;s27;s27;s29;s29;s29;s30;s30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2329176 0.0949809 0.0682777</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= 322 324 325 326 326 MxSgAt= 52 MxSgA2= 52.</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">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</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">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</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">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</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">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</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">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</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">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</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= 25200 NPrTT= 129982 LenC2= 20010 LenP2D= 60629.</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= 344 RedAO= T EigKep= 5.35D-05 NBF= 344</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 344 1.00D-06 EigRej= -1.00D+00 NBFU= 344</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= 321 323 324 325 325 MxSgAt= 52 MxSgA2= 52.</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">-1302.72646840692</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1302.89139123402</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.164922827103</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1303.02312909792</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.131737863903</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1302.11303232720</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.910096770725</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1303.11890535524</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.005873028045</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1303.19533019612</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.076424840879</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1303.20384930255</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.008519106426</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1303.20469011983</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000840817280</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1303.20476165766</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000071537836</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1303.20480707717</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000045419504</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1303.20481379852</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006721349</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1303.20482430530</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000010506786</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1303.20483731449</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000013009185</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1303.20481599855</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000021315937</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1303.20478487674</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000031121810</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1303.20458488586</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000199990877</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1303.20461920871</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000034322851</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1303.20465299122</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000033782505</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1303.20465354778</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000556556</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1303.20465355358</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000005808</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1303.20465355441</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000823</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1303.20465355466</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000254</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1303.20465355478</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000117</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1303.20465355471</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000068</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">-1303.20465355</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">24</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.298208025965e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-8.535947609037e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.185476363341e+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=      377790 IEndB=      377790 NGot=   402653184 MDV=   402410715</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402410715 LenY=   402291938</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">4.96158161e-01 -3.61920066e-01 5.71650943e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="52">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="52">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 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000840198 -0.003886370 -0.008259787</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007494775 0.012485827 0.001598595</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006486048 -0.009378292 -0.001357722</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.059340885 0.044135893 0.008113987</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013734391 -0.010262611 0.000529127</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012161263 -0.003529925 -0.000867732</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004259813 0.015340602 0.001566010</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.016980695 -0.002739180 0.000559477</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001607273 0.004003025 0.000231218</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010339272 -0.003656158 -0.001098143</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005338974 0.013695675 0.001688181</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013501006 0.010330403 -0.005394610</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001169418 -0.012973464 -0.001222358</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.020133471 -0.002535934 -0.001703548</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.029111590 0.003120653 -0.001246088</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.022567386 0.003365501 0.001715775</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.028117554 0.000900316 0.001882098</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.017985308 -0.001611763 -0.001117684</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003109028 0.000435169 -0.000006192</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011621212 0.004139462 0.001028147</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.017085411 0.001303094 0.001292374</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004491283 -0.016341457 -0.000452020</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.015082718 0.004023729 -0.000611401</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009794717 0.010205505 0.000276590</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003259923 -0.005289705 -0.005605380</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008291585 0.005332029 0.000010710</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003830196 -0.006686036 0.002804003</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.048602477 -0.041732654 -0.007058510</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007040695 0.006869313 0.001004157</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005467225 -0.022343172 -0.001999630</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003008456 0.002474002 0.000486778</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000731073 -0.002687676 -0.000863298</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000732507 0.000633717 0.000038944</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000910546 -0.002026574 -0.000346657</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002642817 0.000593929 -0.000137078</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002724167 0.002260532 -0.000089162</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001234662 -0.000712018 -0.000901607</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001599661 0.004606654 0.000213808</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004782917 -0.000919640 -0.000528434</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000483679 -0.001846392 0.004728489</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001808807 -0.000480549 0.004973713</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004635818 -0.000889353 0.000664005</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004612131 -0.000822107 -0.000264416</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002145408 -0.003842847 0.005357163</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003043171 0.003122618 -0.000368750</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004135696 -0.001060258 -0.000528304</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005864928 0.000809576 0.000425885</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000634054 -0.000941971 -0.003869727</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001069929 -0.001599107 0.003587839</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002855165 0.000893894 0.000885227</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002869251 0.001043834 -0.000324968</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001202723 0.004670258 0.000560908</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.059340885</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.010544684</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1303.22182551189</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1303.22184726311</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000021751225</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1303.22184245057</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000004812542</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1303.22184781130</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005360733</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1303.22184795460</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000143294</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1303.22184797185</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000017251</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1303.22184797495</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003108</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1303.22184797520</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000245</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1303.22184797523</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000033</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1303.22184797519</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000042</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">-1303.22184798</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">10</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.296829163029e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-8.466668053179e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.151638557884e+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=      377790 IEndB=      377790 NGot=   402653184 MDV=   402410715</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402410715 LenY=   402291938</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="344">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="344">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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="344">-18.826142 -18.796254 -18.773161 -18.772574 -10.047098 -9.977393 -9.970824 -9.959020 -9.953490 -9.949878 -9.922364 -9.919610 -9.919091 -9.918140 -9.917917 -9.916317 -9.916138 -9.915841 -9.914881 -9.908603 -9.906066 -9.905400 -9.905227 -9.903914 -9.903604 -9.902388 -9.902229 -9.901185 -9.896171 -9.891161 -1.022946 -0.972605 -0.952700 -0.947922 -0.813698 -0.788176 -0.759209 -0.754385 -0.720845 -0.717041 -0.699391 -0.694059 -0.683190 -0.675480 -0.671123 -0.658684 -0.633626 -0.600478 -0.586790 -0.569858 -0.568378 -0.562935 -0.542716 -0.539355 -0.519538 -0.505479 -0.485310 -0.479303 -0.459709 -0.458452 -0.456392 -0.447126 -0.433694 -0.431196 -0.429936 -0.419909 -0.417494 -0.409966 -0.401329 -0.396978 -0.391979 -0.385801 -0.377641 -0.376370 -0.374480 -0.369738 -0.365849 -0.358186 -0.357856 -0.350532 -0.347298 -0.346693 -0.345547 -0.341912 -0.332165 -0.327335 -0.322029 -0.320280 -0.314391 -0.311706 -0.306339 -0.304441 -0.295515 -0.289949 -0.285388 -0.276369 -0.266220 -0.244041 -0.241457 -0.237861 -0.226267 -0.220594 -0.214327 -0.203176 -0.162004 -0.090236 -0.068676 -0.051525 -0.039882 -0.032062 -0.007066 0.006679 0.046451 0.055972 0.058352 0.059720 0.074204 0.083680 0.086224 0.094214 0.098004 0.105186 0.108985 0.110568 0.117693 0.126794 0.127194 0.130282 0.137274 0.142157 0.147446 0.152470 0.153692 0.157264 0.160439 0.163552 0.165413 0.171321 0.171821 0.177214 0.178013 0.182633 0.185049 0.187878 0.191825 0.195744 0.200037 0.201740 0.205833 0.210960 0.214599 0.220127 0.232386 0.234354 0.235666 0.237984 0.242960 0.248352 0.252683 0.254465 0.258165 0.263855 0.264687 0.271221 0.272016 0.274436 0.279037 0.279970 0.283357 0.288247 0.290120 0.292959 0.297669 0.302553 0.307848 0.317306 0.320012 0.323647 0.324878 0.331178 0.333835 0.341616 0.342656 0.346202 0.351461 0.353889 0.356717 0.359699 0.362183 0.365589 0.373224 0.375257 0.377185 0.381377 0.385358 0.391744 0.393267 0.397533 0.399193 0.405147 0.410099 0.411936 0.420417 0.422129 0.423884 0.430876 0.435312 0.440843 0.453547 0.458839 0.464051 0.469637 0.485258 0.491613 0.495316 0.500620 0.505431 0.511345 0.514845 0.533415 0.536971 0.538948 0.550933 0.559367 0.569644 0.573059 0.579016 0.587245 0.606198 0.609650 0.620956 0.625501 0.634911 0.638224 0.650994 0.656151 0.657301 0.675018 0.682043 0.689215 0.696317 0.710007 0.726443 0.734333 0.749913 0.768492 0.785190 0.797868 0.801418 0.814765 0.831983 0.832519 0.843283 0.845734 0.859354 0.879673 0.888847 0.894544 0.900059 0.912589 0.929341 0.932676 0.945126 0.959901 0.967013 0.977534 0.983940 0.992501 1.001503 1.003093 1.011000 1.024264 1.040114 1.044946 1.066901 1.070166 1.070661 1.077091 1.079099 1.085608 1.089254 1.094482 1.102990 1.114493 1.121333 1.127313 1.146945 1.163804 1.172132 1.178230 1.189229 1.204315 1.211911 1.217089 1.234114 1.242827 1.251409 1.257708 1.274858 1.283361 1.300274 1.305599 1.318915 1.340421 1.366144 1.400338 1.434603 1.463788 1.497246 1.530667 1.678132 1.700761 1.768636 1.824503 22.243256 22.360669 22.446259 22.497341 22.507830 22.511585 22.523058 22.551101 22.580479 22.595354 22.608385 22.621418 22.625728 22.629461 22.640599 22.670796 22.696824 22.733448 22.743981 22.766311 22.776882 22.780857 22.791486 22.811010 22.818032 22.849327 41.504563 41.510650 41.569139 41.576257</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="344">29.114946 29.115871 29.116812 29.117148 15.958680 15.955245 15.954535 15.959395 15.953773 15.959792 15.952090 15.952065 15.953197 15.952088 15.952797 15.951918 15.954915 15.952228 15.951941 15.951720 15.954987 15.955247 15.954383 15.953600 15.953347 15.953565 15.953879 15.953563 15.956258 15.956615 2.514365 2.524354 2.804362 2.482531 1.510999 1.538411 1.558819 1.564398 1.596768 1.608064 1.551120 1.561703 1.576082 1.647416 1.696933 1.682907 1.727237 1.617801 1.706508 1.518577 1.530578 1.524068 1.541535 1.596932 1.661454 1.572142 1.164390 1.568513 1.591634 1.428428 1.571156 1.539106 1.094442 1.521838 1.275527 1.457606 1.178672 1.587163 1.483717 1.369670 1.404105 1.127380 1.356653 1.317370 1.356426 1.350303 1.425412 1.292964 1.539296 1.376494 1.332875 1.259171 1.366108 1.237345 1.152465 1.503786 2.149093 1.158254 1.518227 1.188501 1.509039 1.519252 1.684640 1.623240 1.724544 1.768493 1.662112 1.346291 1.418549 2.441584 1.214235 2.156367 1.533503 1.345661 1.530324 1.580621 1.682908 1.874868 1.483610 1.538387 1.641399 1.680498 2.380184 2.240847 1.979737 1.793637 1.705871 1.174229 1.179544 1.215013 1.257291 1.317314 1.248157 1.297965 1.380659 1.294452 1.296660 1.643151 1.415552 1.392209 1.327918 1.612947 1.407869 1.133413 1.195849 1.303016 1.072247 1.284327 1.505096 1.082868 1.086168 1.300254 1.801019 2.004003 1.414823 1.631664 1.631118 1.422282 1.329716 1.627284 1.598902 1.337290 1.557602 1.573664 1.218133 1.392980 1.585656 1.375866 1.306203 1.276613 1.365531 1.578211 1.363181 1.389628 1.647742 1.398443 1.320116 1.335478 1.406747 1.390831 1.724952 1.597757 1.418579 2.096663 1.484975 1.750474 1.375255 1.545555 1.736325 1.976038 2.071009 1.722896 1.651811 1.851987 1.520780 1.783213 2.338198 1.755819 1.749631 1.715835 1.820795 1.929163 1.998826 1.566769 1.848583 2.210458 1.780794 1.646015 2.261017 2.230312 2.161104 1.781284 1.660055 2.229278 1.569054 2.377567 2.340084 1.740148 1.719527 2.659912 1.648956 2.678647 1.565212 2.783236 1.938893 2.267698 2.469055 1.694011 2.002553 2.312145 2.310807 2.247745 2.134832 2.377759 2.210490 2.018481 1.780532 2.040756 2.229522 2.518026 2.104486 2.998813 2.456985 2.085849 2.924909 2.182812 2.520348 3.140520 3.096222 2.277594 2.099196 2.830936 2.547101 2.319138 2.356529 2.363868 2.238096 2.641245 2.304025 2.372101 2.425960 2.788144 2.467761 2.885204 2.475389 2.886108 2.736956 2.726096 2.729664 2.743493 2.788271 2.635903 2.943960 2.926730 2.773778 2.768603 2.935152 2.820659 2.817646 2.817519 2.832978 2.872754 2.807157 2.546047 2.721233 2.528910 2.629787 2.623689 2.607331 2.575931 2.860979 2.837671 2.813649 2.801615 2.839099 2.831864 2.784595 2.769030 2.852673 2.997476 2.899503 2.814230 2.977914 2.937798 2.822241 3.067916 3.085811 2.978789 3.060715 2.829979 2.950267 3.018488 3.064300 3.114662 3.112245 2.925984 3.195093 2.914340 2.984416 2.942111 4.873748 5.328256 5.406348 5.440069 57.411674 57.404980 57.407836 57.404254 57.408879 57.408525 57.405149 57.404714 57.400111 57.392013 57.401562 57.388710 57.385771 57.407872 57.408826 57.410169 57.408787 57.404443 57.407516 57.400216 57.399363 57.397456 57.396321 57.383787 57.395496 57.380577 105.848199 105.844158 105.841376 105.841005</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.296829163029D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT8247.400S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-10-26T02:23:59.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="344">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
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                  </module>
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               <property>
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="52">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 C C C H H H H H H H H H H H H H H H H H H H H H H</array>
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                     </list>
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                  </module>
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               <property dictRef="cc:popanal">
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                     <module cmlx:templateRef="l601.orbital.closedshell">
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                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a36" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a37" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a23 a38" order="S"/>
                  <bond atomRefs2="a24 a39" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a25 a41" order="S"/>
                  <bond atomRefs2="a25 a40" order="S"/>
                  <bond atomRefs2="a26 a29" order="S"/>
                  <bond atomRefs2="a26 a43" order="S"/>
                  <bond atomRefs2="a26 a42" order="S"/>
                  <bond atomRefs2="a27 a44" order="S"/>
                  <bond atomRefs2="a27 a46" order="S"/>
                  <bond atomRefs2="a27 a45" order="S"/>
                  <bond atomRefs2="a28 a30" order="S"/>
                  <bond atomRefs2="a29 a47" order="S"/>
                  <bond atomRefs2="a29 a49" order="S"/>
                  <bond atomRefs2="a29 a48" order="S"/>
                  <bond atomRefs2="a30 a51" order="S"/>
                  <bond atomRefs2="a30 a50" order="S"/>
                  <bond atomRefs2="a30 a52" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">376.2757999999997</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C26H22O4/c1-4-28-22-14-23(30-15(3)27)20-12-13-21-24-17(10-11-19(22)25(20)24)16-8-6-7-9-18(16)26(21)29-5-2/h6-14H,4-5H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:29,27,30,26,25,23,24,21,22,14,16,17,15,20,28,11,7,13,9,10,8,18,19,5,6,12,4,2,1,3/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.1/rA:52OOOO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCC3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s6;s6;s7;s1s8;s11s12;s7;s8;s9s14;s10s15;s2s9;s3s10;s18s19;s11;s13;s21;s22s23;s1;s2;s25;s3s4;s26;s28;s14;s15;s16;s17;s20;s21;s22;s23;s24;s25;s25;s26;s26;s27;s27;s27;s29;s29;s29;s30;s30;s30;/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">000188150</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">26-Oct-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">150</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C26H22O4)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#pfreq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-3.60032"
                        y3="-2.20482"
                        z3="-0.41203"/>
                  <atom elementType="O"
                        id="a2"
                        x3="3.44598"
                        y3="2.66059"
                        z3="0.51826"/>
                  <atom elementType="O"
                        id="a3"
                        x3="3.40868"
                        y3="-2.28019"
                        z3="-0.01666"/>
                  <atom elementType="O"
                        id="a4"
                        x3="5.68573"
                        y3="-1.69672"
                        z3="0.19687"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.7707"
                        y3="0.2535"
                        z3="-0.02154"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.67026"
                        y3="0.23092"
                        z3="0.07164"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.48551"
                        y3="1.49619"
                        z3="0.05911"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.48803"
                        y3="-1.00011"
                        z3="-0.18793"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.38846"
                        y3="1.46431"
                        z3="0.25028"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.38115"
                        y3="-1.02355"
                        z3="-0.01491"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.93685"
                        y3="1.49655"
                        z3="-0.0488"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.89582"
                        y3="-0.9841"
                        z3="-0.25256"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.64086"
                        y3="0.24063"
                        z3="-0.21021"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-0.7271"
                        y3="2.70677"
                        z3="0.23994"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-0.74046"
                        y3="-2.23613"
                        z3="-0.28825"/>
                  <atom elementType="C"
                        id="a16"
                        x3="0.65701"
                        y3="2.69625"
                        z3="0.3326"/>
                  <atom elementType="C"
                        id="a17"
                        x3="0.63626"
                        y3="-2.24901"
                        z3="-0.20545"/>
                  <atom elementType="C"
                        id="a18"
                        x3="2.81909"
                        y3="1.42283"
                        z3="0.34258"/>
                  <atom elementType="C"
                        id="a19"
                        x3="2.79738"
                        y3="-0.9916"
                        z3="0.08275"/>
                  <atom elementType="C"
                        id="a20"
                        x3="3.52602"
                        y3="0.20745"
                        z3="0.26005"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-3.71873"
                        y3="2.69625"
                        z3="-0.00274"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-5.07007"
                        y3="0.23469"
                        z3="-0.3352"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-5.11243"
                        y3="2.66708"
                        z3="-0.11339"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-5.79608"
                        y3="1.42447"
                        z3="-0.28601"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-3.96917"
                        y3="-2.87059"
                        z3="0.87172"/>
                  <atom elementType="C"
                        id="a26"
                        x3="4.92226"
                        y3="2.68743"
                        z3="0.61848"/>
                  <atom elementType="C"
                        id="a27"
                        x3="-4.69668"
                        y3="-4.16328"
                        z3="0.51442"/>
                  <atom elementType="C"
                        id="a28"
                        x3="4.7897"
                        y3="-2.55462"
                        z3="0.04333"/>
                  <atom elementType="C"
                        id="a29"
                        x3="5.32621"
                        y3="4.14705"
                        z3="0.80114"/>
                  <atom elementType="C"
                        id="a30"
                        x3="5.01786"
                        y3="-4.04211"
                        z3="-0.1161"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-1.24709"
                        y3="3.66606"
                        z3="0.30783"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-1.30163"
                        y3="-3.15897"
                        z3="-0.46062"/>
                  <atom elementType="H"
                        id="a33"
                        x3="1.21701"
                        y3="3.62463"
                        z3="0.46952"/>
                  <atom elementType="H"
                        id="a34"
                        x3="1.19312"
                        y3="-3.18502"
                        z3="-0.29144"/>
                  <atom elementType="H"
                        id="a35"
                        x3="4.61147"
                        y3="0.16584"
                        z3="0.32803"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-3.22321"
                        y3="3.66392"
                        z3="0.11676"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-5.56874"
                        y3="-0.72547"
                        z3="-0.49697"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-5.68261"
                        y3="3.60176"
                        z3="-0.0759"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-6.88659"
                        y3="1.41127"
                        z3="-0.38855"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-3.04494"
                        y3="-3.06641"
                        z3="1.45219"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-4.61375"
                        y3="-2.18583"
                        z3="1.45937"/>
                  <atom elementType="H"
                        id="a42"
                        x3="5.23967"
                        y3="2.06683"
                        z3="1.48045"/>
                  <atom elementType="H"
                        id="a43"
                        x3="5.35757"
                        y3="2.25801"
                        z3="-0.30617"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-4.99369"
                        y3="-4.70106"
                        z3="1.43329"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-5.60473"
                        y3="-3.94999"
                        z3="-0.07554"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-4.04557"
                        y3="-4.82404"
                        z3="-0.08354"/>
                  <atom elementType="H"
                        id="a47"
                        x3="6.42571"
                        y3="4.22496"
                        z3="0.8804"/>
                  <atom elementType="H"
                        id="a48"
                        x3="4.99394"
                        y3="4.75539"
                        z3="-0.05721"/>
                  <atom elementType="H"
                        id="a49"
                        x3="4.87944"
                        y3="4.5652"
                        z3="1.71923"/>
                  <atom elementType="H"
                        id="a50"
                        x3="5.56572"
                        y3="-4.42204"
                        z3="0.76379"/>
                  <atom elementType="H"
                        id="a51"
                        x3="5.65562"
                        y3="-4.21899"
                        z3="-0.99987"/>
                  <atom elementType="H"
                        id="a52"
                        x3="4.07057"
                        y3="-4.58729"
                        z3="-0.22813"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a25" order="S"/>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a2 a26" order="S"/>
                  <bond atomRefs2="a2 a18" order="S"/>
                  <bond atomRefs2="a3 a19" order="S"/>
                  <bond atomRefs2="a3 a28" order="S"/>
                  <bond atomRefs2="a4 a28" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a9 a16" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a10 a17" order="S"/>
                  <bond atomRefs2="a10 a19" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a13 a22" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a31" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a32" order="S"/>
                  <bond atomRefs2="a16 a33" order="S"/>
                  <bond atomRefs2="a17 a34" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a20 a35" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a36" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a37" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a23 a38" order="S"/>
                  <bond atomRefs2="a24 a39" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a25 a41" order="S"/>
                  <bond atomRefs2="a25 a40" order="S"/>
                  <bond atomRefs2="a26 a29" order="S"/>
                  <bond atomRefs2="a26 a42" order="S"/>
                  <bond atomRefs2="a26 a43" order="S"/>
                  <bond atomRefs2="a27 a44" order="S"/>
                  <bond atomRefs2="a27 a46" order="S"/>
                  <bond atomRefs2="a27 a45" order="S"/>
                  <bond atomRefs2="a28 a30" order="S"/>
                  <bond atomRefs2="a29 a47" order="S"/>
                  <bond atomRefs2="a29 a49" order="S"/>
                  <bond atomRefs2="a29 a48" order="S"/>
                  <bond atomRefs2="a30 a51" order="S"/>
                  <bond atomRefs2="a30 a50" order="S"/>
                  <bond atomRefs2="a30 a52" order="S"/>
               </bondArray>
               <formula concise="C 26 H 22 O 4"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">376.2757999999997</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/C26H22O4/c1-4-28-22-14-23(30-15(3)27)20-12-13-21-24-17(10-11-19(22)25(20)24)16-8-6-7-9-18(16)26(21)29-5-2/h6-14H,4-5H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:29,27,30,26,25,23,24,21,22,14,16,17,15,20,28,11,7,13,9,10,8,18,19,5,6,12,4,2,1,3/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.1/rA:52OOOO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCC3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s6;s6;s7;s1s8;s11s12;s7;s8;s9s14;s10s15;s2s9;s3s10;s18s19;s11;s13;s21;s22s23;s1;s2;s25;s3s4;s26;s28;s14;s15;s16;s17;s20;s21;s22;s23;s24;s25;s25;s26;s26;s27;s27;s27;s29;s29;s29;s30;s30;s30;/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-16157.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=000188150-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">000188150</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="52">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="52">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 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="52">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 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="52">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 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="52">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000751 0.000090 0.043491 0.011629</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">NO YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-6.294513e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">2714.9784698201</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">344</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">808</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">344</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">105</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">105</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">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</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">C26H22O4</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="3.805582"
                                 y3="2.001465"
                                 z3="-0.320321">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-3.483899"
                                 y3="-2.558026"
                                 z3="0.191916">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-3.202126"
                                 y3="2.391712"
                                 z3="-0.153762">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-5.509519"
                                 y3="1.908521"
                                 z3="-0.037724">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.85465"
                                 y3="-0.33373"
                                 z3="-0.116864">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.586135"
                                 y3="-0.246858"
                                 z3="-0.07047">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.508643"
                                 y3="-1.610753"
                                 z3="-0.059857">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.633902"
                                 y3="0.890004"
                                 z3="-0.211848">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.365763"
                                 y3="-1.450814"
                                 z3="0.037493">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.235473"
                                 y3="1.04195"
                                 z3="-0.132793">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.961313"
                                 y3="-1.675395"
                                 z3="-0.119772">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.040882"
                                 y3="0.810209"
                                 z3="-0.230578">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.727213"
                                 y3="-0.448904"
                                 z3="-0.210148">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="0.689842"
                                 y3="-2.790127"
                                 z3="0.049833">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="0.94758"
                                 y3="2.162615"
                                 z3="-0.289831">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-0.694717"
                                 y3="-2.717947"
                                 z3="0.097123">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-0.429158"
                                 y3="2.237166"
                                 z3="-0.252056">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-2.795338"
                                 y3="-1.34553"
                                 z3="0.084068">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-2.654223"
                                 y3="1.073057"
                                 z3="-0.083171">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-3.442654"
                                 y3="-0.096078"
                                 z3="0.024411">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="3.685444"
                                 y3="-2.911391"
                                 z3="-0.093479">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="5.158671"
                                 y3="-0.505602"
                                 z3="-0.287615">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="5.082017"
                                 y3="-2.943743"
                                 z3="-0.156911">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="5.827355"
                                 y3="-1.729186"
                                 z3="-0.259658">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="4.159724"
                                 y3="2.602069"
                                 z3="0.999211">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-4.962457"
                                 y3="-2.519085"
                                 z3="0.242307">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="4.957555"
                                 y3="3.871268"
                                 z3="0.715365">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-4.570404"
                                 y3="2.728373"
                                 z3="-0.128995">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-5.438837"
                                 y3="-3.96378"
                                 z3="0.356069">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="-4.724622"
                                 y3="4.229753"
                                 z3="-0.239347">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="1.16274"
                                 y3="-3.774617"
                                 z3="0.098412">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="1.556011"
                                 y3="3.063715"
                                 z3="-0.408489">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-1.301005"
                                 y3="-3.623343"
                                 z3="0.180201">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-0.939299"
                                 y3="3.200814"
                                 z3="-0.32082">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-4.52677"
                                 y3="-0.006002"
                                 z3="0.05808">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="3.142332"
                                 y3="-3.858403"
                                 z3="-0.027164">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="5.706047"
                                 y3="0.435307"
                                 z3="-0.39633">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="5.607208"
                                 y3="-3.904933"
                                 z3="-0.136101">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="6.920234"
                                 y3="-1.763525"
                                 z3="-0.325594">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="3.225831"
                                 y3="2.819881"
                                 z3="1.555894">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="4.751531"
                                 y3="1.866862"
                                 z3="1.581413">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-5.280868"
                                 y3="-1.915998"
                                 z3="1.116247">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-5.345318"
                                 y3="-2.036365"
                                 z3="-0.679257">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="5.246781"
                                 y3="4.360743"
                                 z3="1.663262">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="5.874827"
                                 y3="3.637121"
                                 z3="0.14802">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="4.358491"
                                 y3="4.583192"
                                 z3="0.121742">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-6.542831"
                                 y3="-3.992767"
                                 z3="0.396006">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-5.105149"
                                 y3="-4.555465"
                                 z3="-0.513308">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-5.043788"
                                 y3="-4.435557"
                                 z3="1.271875">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-5.284732"
                                 y3="4.602784"
                                 z3="0.63577">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-5.322563"
                                 y3="4.468414"
                                 z3="-1.136326">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-3.750066"
                                 y3="4.733524"
                                 z3="-0.299324">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a25" order="S"/>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a2 a26" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a3 a19" order="S"/>
                           <bond atomRefs2="a3 a28" order="S"/>
                           <bond atomRefs2="a4 a28" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a16" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a10 a19" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a31" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a32" order="S"/>
                           <bond atomRefs2="a16 a33" order="S"/>
                           <bond atomRefs2="a17 a34" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a20 a35" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a36" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a22 a37" order="S"/>
                           <bond atomRefs2="a23 a24" order="S"/>
                           <bond atomRefs2="a23 a38" order="S"/>
                           <bond atomRefs2="a24 a39" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a25 a41" order="S"/>
                           <bond atomRefs2="a25 a40" order="S"/>
                           <bond atomRefs2="a26 a29" order="S"/>
                           <bond atomRefs2="a26 a43" order="S"/>
                           <bond atomRefs2="a26 a42" order="S"/>
                           <bond atomRefs2="a27 a44" order="S"/>
                           <bond atomRefs2="a27 a46" order="S"/>
                           <bond atomRefs2="a27 a45" order="S"/>
                           <bond atomRefs2="a28 a30" order="S"/>
                           <bond atomRefs2="a29 a47" order="S"/>
                           <bond atomRefs2="a29 a49" order="S"/>
                           <bond atomRefs2="a29 a48" order="S"/>
                           <bond atomRefs2="a30 a51" order="S"/>
                           <bond atomRefs2="a30 a50" order="S"/>
                           <bond atomRefs2="a30 a52" order="S"/>
                        </bondArray>
                        <formula concise="C 26 H 22 O 4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">376.2757999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C26H22O4/c1-4-28-22-14-23(30-15(3)27)20-12-13-21-24-17(10-11-19(22)25(20)24)16-8-6-7-9-18(16)26(21)29-5-2/h6-14H,4-5H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:29,27,30,26,25,23,24,21,22,14,16,17,15,20,28,11,7,13,9,10,8,18,19,5,6,12,4,2,1,3/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.1/rA:52OOOO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCC3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s6;s6;s7;s1s8;s11s12;s7;s8;s9s14;s10s15;s2s9;s3s10;s18s19;s11;s13;s21;s22s23;s1;s2;s25;s3s4;s26;s28;s14;s15;s16;s17;s20;s21;s22;s23;s24;s25;s25;s26;s26;s27;s27;s27;s29;s29;s29;s30;s30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2329176 0.0949809 0.0682777</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= 25200 NPrTT= 129982 LenC2= 20010 LenP2D= 60629.</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= 344 RedAO= T EigKep= 5.35D-05 NBF= 344</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 344 1.00D-06 EigRej= -1.00D+00 NBFU= 344</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= 322 324 324 325 325 MxSgAt= 52 MxSgA2= 52.</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">-1302.75420076175</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1302.90476315614</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.150562394390</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1302.96021246654</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.055449310400</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1302.34014594765</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.620066518884</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1303.16833944242</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.828193494769</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1303.21229915496</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.043959712542</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1303.22071524155</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.008416086588</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1303.22147984570</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000764604153</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1303.22172428257</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000244436871</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1303.22175735835</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000033075777</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1303.22175493029</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000002428062</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1303.22174742654</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000007503749</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1303.22182422483</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000076798290</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1303.22187596929</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000051744466</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1303.22187514000</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000829295</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1303.22187608848</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000948481</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1303.22187610554</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000017064</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1303.22187610659</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001044</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1303.22187610703</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000438</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1303.22187610713</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000108</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1303.22187610704</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000100</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">-1303.22187611</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">21</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.296829053884e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-8.466668048148e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.151638648337e+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=      378358 IEndB=      378358 NGot=   402653184 MDV=   402410147</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402410147 LenY=   402291370</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=    52.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     53 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=11</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= 402652316 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= 660000000 NMat= 159 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= 159 NMatS0= 159 NMatT0= 0 NMatD0= 159 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 159 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">156 vectors produced by pass 0 Test12= 2.51D-14 1.00D-09 XBig12= 3.32D+03 4.99D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 156 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">156 vectors produced by pass 1 Test12= 2.51D-14 1.00D-09 XBig12= 1.02D+03 5.40D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">156 vectors produced by pass 2 Test12= 2.51D-14 1.00D-09 XBig12= 4.87D+00 1.53D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">156 vectors produced by pass 3 Test12= 2.51D-14 1.00D-09 XBig12= 2.68D-03 2.80D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">116 vectors produced by pass 4 Test12= 2.51D-14 1.00D-09 XBig12= 5.11D-07 8.09D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">23 vectors produced by pass 5 Test12= 2.51D-14 1.00D-09 XBig12= 7.96D-11 1.01D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 2.51D-14 1.00D-09 XBig12= 1.70D-14 7.40D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 7.11D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 765 with 159 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 372.67 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">608.391 -30.763 372.011 -5.938 -4.519 137.618</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">1395.011 -39.798 771.054 -33.266 -25.420 225.668</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">PT13921.900S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-10-26T03:22:15.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="105">-18.82614 -18.79625 -18.77317 -18.77257 -10.04710 -9.97740 -9.97082 -9.95902 -9.95349 -9.94988 -9.92237 -9.91961 -9.91909 -9.91814 -9.91791 -9.91632 -9.91614 -9.91584 -9.91488 -9.90860 -9.90606 -9.90540 -9.90522 -9.90392 -9.90360 -9.90239 -9.90223 -9.90119 -9.89617 -9.89116 -1.02295 -0.97260 -0.95270 -0.94792 -0.81370 -0.78818 -0.75921 -0.75439 -0.72085 -0.71704 -0.69939 -0.69406 -0.68319 -0.67548 -0.67112 -0.65868 -0.63363 -0.60048 -0.58679 -0.56986 -0.56838 -0.56294 -0.54272 -0.53935 -0.51954 -0.50548 -0.48531 -0.47930 -0.45971 -0.45845 -0.45639 -0.44713 -0.43369 -0.43120 -0.42994 -0.41991 -0.41749 -0.40997 -0.40133 -0.39698 -0.39198 -0.38580 -0.37764 -0.37637 -0.37448 -0.36974 -0.36585 -0.35819 -0.35786 -0.35053 -0.34730 -0.34669 -0.34555 -0.34191 -0.33216 -0.32733 -0.32203 -0.32028 -0.31439 -0.31170 -0.30634 -0.30444 -0.29551 -0.28995 -0.28539 -0.27637 -0.26622 -0.24404 -0.24145 -0.23786 -0.22626 -0.22059 -0.21433 -0.20317 -0.16200</array>
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                     <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="52">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="52">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 C C C H H H H H H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="52">-0.272059 -0.257297 -0.283909 -0.232061 0.022442 0.079861 0.321767 0.386715 0.269299 0.220530 0.218496 -0.350112 0.347820 -0.435670 -0.476904 -0.496632 -0.437789 0.168247 0.152927 -0.578456 -0.371296 -0.444912 -0.265721 -0.257061 -0.254118 -0.230104 -0.674198 0.269987 -0.689142 -0.758058 0.230399 0.273841 0.275647 0.265002 0.321394 0.229415 0.279993 0.227541 0.231111 0.219814 0.218591 0.216149 0.216529 0.210850 0.228167 0.228104 0.212051 0.231689 0.231316 0.251158 0.252040 0.256605</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="30">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="30">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 C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="30">-0.272059 -0.257297 -0.283909 -0.232061 0.022442 0.079861 0.321767 0.386715 0.269299 0.220530 0.218496 -0.350112 0.347820 -0.205272 -0.203063 -0.220984 -0.172786 0.168247 0.152927 -0.257062 -0.141880 -0.164919 -0.038180 -0.025950 0.184287 0.202574 -0.007077 0.269987 -0.014085 0.001745</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-2.92710203e-01 3.66813765e-01 6.09327930e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">6.08390658e+02 -3.07632280e+01 3.72011391e+02 -5.93848374e+00 -4.51885647e+00 1.37617883e+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">-64.1030 -4.7042 -0.0008 -0.0007 -0.0002 0.8696 4.3444 25.8865 30.2598</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="150">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="150">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="150">-64.1026 25.8334 30.2361 34.9437 41.8120 61.2861 68.8175 75.8628 91.5731 99.5948 104.7877 110.0888 132.4005 151.3935 198.5902 205.1903 216.5195 223.5303 230.1944 245.2167 251.6132 274.2596 286.2963 289.3866 290.8075 312.3872 314.2335 343.6811 374.7615 411.4829 426.2748 442.5366 473.3752 497.7038 513.5937 516.2800 522.9956 541.4757 558.9743 562.7537 578.3676 609.1071 616.1212 627.0577 644.7418 656.0752 668.3113 698.5593 719.8454 732.9806 739.1758 777.1537 787.2286 799.4471 808.6956 810.2461 824.9491 830.2683 851.2144 853.1733 861.4739 868.6690 877.6831 910.2026 928.0650 941.2328 965.0937 977.4985 987.6328 995.2820 997.9946 1001.3926 1016.6085 1024.8275 1034.7917 1043.9017 1053.4614 1072.8394 1094.6452 1109.9406 1115.4947 1130.9326 1132.6098 1134.8791 1159.7977 1163.7654 1170.5092 1179.0600 1191.1183 1214.8741 1248.9587 1252.3736 1266.4981 1272.1294 1283.9845 1314.4004 1332.3907 1361.7696 1370.0527 1375.9299 1383.1021 1386.2162 1396.3955 1400.6706 1401.2890 1405.5502 1413.7037 1426.7346 1442.2694 1454.3206 1457.5072 1458.0349 1462.3623 1467.9740 1471.5134 1476.9048 1478.1095 1486.4631 1492.5310 1506.2561 1513.3492 1553.8097 1581.3712 1585.7659 1600.7863 1616.6906 1629.7621 1642.6736 2962.9520 2966.9887 2994.5848 2997.3873 3007.9590 3018.1648 3027.3295 3091.9069 3094.4074 3094.7785 3100.9316 3106.1626 3128.4474 3142.7843 3142.9906 3151.2035 3153.2249 3160.5134 3169.1281 3178.8449 3179.5935 3217.3542</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="150">1.0479 6.1994 4.4066 3.8457 4.0303 3.0099 2.3584 3.2113 3.8675 3.9808 4.5031 1.7575 5.0040 4.3373 4.6457 4.5723 4.0771 4.2050 1.4422 1.3106 4.2316 5.3184 4.2293 4.5647 4.3625 4.5621 4.8499 4.1823 6.8993 5.1282 5.9465 3.4970 4.6351 5.1912 4.1344 5.2129 4.2946 5.8859 3.4577 6.2034 5.1009 4.4451 6.2721 5.8705 6.1092 5.1687 5.0498 6.1286 3.4049 3.7870 4.5313 1.5426 2.1984 4.8579 1.4969 2.2077 1.1157 3.8013 1.6874 4.5545 2.1323 1.5405 5.2283 1.7944 5.0681 3.8353 1.4159 5.0728 1.3935 1.3290 1.3344 2.0557 2.7330 2.7654 2.2347 1.5911 5.6395 4.2210 3.0310 2.1889 2.1958 1.4552 2.7555 1.4412 1.4831 2.0684 2.2778 1.2611 1.5710 1.6472 1.3139 1.3558 1.1393 3.7166 2.5584 2.5734 2.6042 2.3328 1.4948 1.7502 1.8751 1.3689 1.3985 1.5106 2.9682 5.3630 2.8792 5.5344 4.4235 1.0685 1.0457 1.0410 1.0400 3.5815 3.3629 1.1785 1.0556 1.1585 1.1134 3.4614 3.8386 7.3393 7.9363 8.2550 7.1521 6.3359 7.3876 10.4861 1.0559 1.0557 1.0362 1.0363 1.0368 1.1078 1.1076 1.0989 1.0972 1.0988 1.1012 1.1016 1.0851 1.0890 1.1008 1.0892 1.0871 1.0921 1.0990 1.0962 1.0964 1.0912</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="150">0.0025 0.0024 0.0024 0.0028 0.0042 0.0067 0.0066 0.0109 0.0191 0.0233 0.0291 0.0125 0.0517 0.0586 0.1079 0.1134 0.1126 0.1238 0.0450 0.0464 0.1578 0.2357 0.2042 0.2252 0.2174 0.2623 0.2822 0.2911 0.5709 0.5116 0.6366 0.4035 0.6120 0.7576 0.6425 0.8186 0.6921 1.0168 0.6365 1.1575 1.0053 0.9717 1.4028 1.3600 1.4963 1.3108 1.3289 1.7620 1.0395 1.1988 1.4587 0.5489 0.8027 1.8293 0.5768 0.8539 0.4474 1.5439 0.7204 1.9533 0.9323 0.6849 2.3730 0.8759 2.5719 2.0019 0.7770 2.8558 0.8008 0.7757 0.7831 1.2146 1.6642 1.7112 1.4099 1.0216 3.6875 2.8624 2.1398 1.5888 1.6098 1.0966 2.0826 1.0937 1.1754 1.6505 1.8387 1.0329 1.3132 1.4324 1.2076 1.2529 1.0767 3.5437 2.4851 2.6195 2.7238 2.5488 1.6532 1.9522 2.1134 1.5498 1.6066 1.7461 3.4340 6.2423 3.3903 6.6375 5.4213 1.3315 1.3089 1.3039 1.3104 4.5473 4.2904 1.5145 1.3589 1.5082 1.4613 4.6270 5.1796 10.4399 11.6932 12.2306 10.7982 9.7569 11.5612 16.6713 5.4618 5.4755 5.4749 5.4853 5.5268 5.9458 5.9809 6.1895 6.1902 6.2007 6.2388 6.2619 6.2571 6.3374 6.4069 6.3724 6.3681 6.4270 6.5033 6.5268 6.5309 6.6549</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="150">1.1945 0.8468 0.2562 2.0656 3.9532 0.4445 1.0924 0.4734 1.7042 0.2250 2.2131 2.3396 0.0492 2.6103 1.5227 0.6282 1.0048 1.0207 0.6368 0.9332 3.1935 5.0129 1.7134 0.5364 0.3532 4.5871 0.8022 2.7183 1.4318 0.2569 0.2144 3.0589 9.5658 26.1777 3.5815 2.1347 1.5661 0.9830 1.7222 1.8739 2.2771 0.3872 2.6502 6.6203 17.3365 2.4762 6.5295 1.3029 0.9413 10.5931 9.3634 97.2629 2.7087 42.6429 1.7723 3.3355 18.0614 25.5142 0.2252 45.3522 16.9812 37.7987 19.7053 10.8704 58.9647 12.0761 0.9226 14.0806 0.0381 0.3824 1.3889 74.2154 44.6742 147.6233 66.6687 10.1690 15.6472 77.8520 161.4744 3.3660 1.6276 9.6862 28.9364 5.2678 62.4788 390.7883 503.1232 46.6213 4.9711 61.7897 7.9189 9.8921 1.6892 481.6002 50.0949 75.6462 22.6852 18.7646 25.5107 20.6897 55.6376 17.5273 48.0569 35.4930 8.7737 6.5951 0.1112 2.1156 33.5858 12.6298 16.6717 11.1436 12.5465 79.5673 9.5895 26.4326 4.9418 26.1468 4.3041 52.6326 49.1838 4.9418 5.7057 1.5093 94.8261 15.0523 9.1703 392.5447 37.7504 43.3473 31.1825 29.4265 6.3614 19.9592 25.8768 30.1658 5.7558 28.9691 29.6022 34.3113 3.2872 10.0348 8.0748 1.4269 3.2318 20.5920 40.3464 27.5912 1.9016 12.5472</array>
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                        y3="-1.023553"
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                        id="a11"
                        x3="-2.936846"
                        y3="1.496554"
                        z3="-0.048795"/>
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                        id="a12"
                        x3="-2.895821"
                        y3="-0.984098"
                        z3="-0.252561"/>
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                        id="a13"
                        x3="-3.640864"
                        y3="0.240627"
                        z3="-0.210213"/>
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                        id="a14"
                        x3="-0.727101"
                        y3="2.706774"
                        z3="0.239942"/>
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                        x3="-0.740462"
                        y3="-2.236129"
                        z3="-0.288245"/>
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                        id="a16"
                        x3="0.657006"
                        y3="2.696253"
                        z3="0.332599"/>
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                        id="a17"
                        x3="0.636262"
                        y3="-2.249014"
                        z3="-0.205447"/>
                  <atom elementType="C"
                        id="a18"
                        x3="2.819088"
                        y3="1.422829"
                        z3="0.342582"/>
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                        x3="2.797381"
                        y3="-0.991599"
                        z3="0.082754"/>
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                        id="a20"
                        x3="3.526021"
                        y3="0.207452"
                        z3="0.260054"/>
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                        id="a21"
                        x3="-3.718734"
                        y3="2.696251"
                        z3="-0.002743"/>
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                        x3="-5.070071"
                        y3="0.234693"
                        z3="-0.3352"/>
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                        id="a23"
                        x3="-5.112432"
                        y3="2.667078"
                        z3="-0.113387"/>
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                        id="a24"
                        x3="-5.796075"
                        y3="1.424473"
                        z3="-0.286014"/>
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                        x3="-3.96917"
                        y3="-2.870592"
                        z3="0.87172"/>
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                        x3="4.922264"
                        y3="2.687427"
                        z3="0.618483"/>
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                        x3="-4.696679"
                        y3="-4.163277"
                        z3="0.514416"/>
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                        id="a28"
                        x3="4.789703"
                        y3="-2.554615"
                        z3="0.043326"/>
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                        id="a29"
                        x3="5.326214"
                        y3="4.147045"
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                        x3="5.017862"
                        y3="-4.042106"
                        z3="-0.116102"/>
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                        x3="1.217006"
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                        y3="-3.185021"
                        z3="-0.291444"/>
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                        x3="4.611471"
                        y3="0.165841"
                        z3="0.328031"/>
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                        y3="-0.725467"
                        z3="-0.496971"/>
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                        id="a38"
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                        z3="-0.075896"/>
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                        z3="-0.388547"/>
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                        id="a40"
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                        x3="-4.613753"
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                        id="a42"
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                        y3="2.066832"
                        z3="1.48045"/>
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                        x3="-4.993688"
                        y3="-4.701056"
                        z3="1.433288"/>
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                        id="a45"
                        x3="-5.60473"
                        y3="-3.949985"
                        z3="-0.075536"/>
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                        id="a46"
                        x3="-4.045569"
                        y3="-4.824037"
                        z3="-0.083542"/>
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                        id="a47"
                        x3="6.425707"
                        y3="4.224958"
                        z3="0.880395"/>
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                        id="a48"
                        x3="4.993944"
                        y3="4.755386"
                        z3="-0.057213"/>
                  <atom elementType="H"
                        id="a49"
                        x3="4.879441"
                        y3="4.565197"
                        z3="1.719227"/>
                  <atom elementType="H"
                        id="a50"
                        x3="5.565716"
                        y3="-4.422042"
                        z3="0.76379"/>
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                        id="a51"
                        x3="5.655616"
                        y3="-4.218989"
                        z3="-0.99987"/>
                  <atom elementType="H"
                        id="a52"
                        x3="4.070566"
                        y3="-4.587286"
                        z3="-0.228134"/>
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               <bondArray>
                  <bond atomRefs2="a1 a25" order="S"/>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a2 a26" order="S"/>
                  <bond atomRefs2="a2 a18" order="S"/>
                  <bond atomRefs2="a3 a19" order="S"/>
                  <bond atomRefs2="a3 a28" order="S"/>
                  <bond atomRefs2="a4 a28" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a9 a16" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a10 a17" order="S"/>
                  <bond atomRefs2="a10 a19" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a13 a22" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a31" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a32" order="S"/>
                  <bond atomRefs2="a16 a33" order="S"/>
                  <bond atomRefs2="a17 a34" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a20 a35" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a36" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a37" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a23 a38" order="S"/>
                  <bond atomRefs2="a24 a39" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a25 a41" order="S"/>
                  <bond atomRefs2="a25 a40" order="S"/>
                  <bond atomRefs2="a26 a29" order="S"/>
                  <bond atomRefs2="a26 a43" order="S"/>
                  <bond atomRefs2="a26 a42" order="S"/>
                  <bond atomRefs2="a27 a44" order="S"/>
                  <bond atomRefs2="a27 a46" order="S"/>
                  <bond atomRefs2="a27 a45" order="S"/>
                  <bond atomRefs2="a28 a30" order="S"/>
                  <bond atomRefs2="a29 a47" order="S"/>
                  <bond atomRefs2="a29 a49" order="S"/>
                  <bond atomRefs2="a29 a48" order="S"/>
                  <bond atomRefs2="a30 a51" order="S"/>
                  <bond atomRefs2="a30 a50" order="S"/>
                  <bond atomRefs2="a30 a52" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">376.2757999999997</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C26H22O4/c1-4-28-22-14-23(30-15(3)27)20-12-13-21-24-17(10-11-19(22)25(20)24)16-8-6-7-9-18(16)26(21)29-5-2/h6-14H,4-5H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:29,27,30,26,25,23,24,21,22,14,16,17,15,20,28,11,7,13,9,10,8,18,19,5,6,12,4,2,1,3/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.1/rA:52OOOO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCC3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s6;s6;s7;s1s8;s11s12;s7;s8;s9s14;s10s15;s2s9;s3s10;s18s19;s11;s13;s21;s22s23;s1;s2;s25;s3s4;s26;s28;s14;s15;s16;s17;s20;s21;s22;s23;s24;s25;s25;s26;s26;s27;s27;s27;s29;s29;s29;s30;s30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
