<?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-KIMIK2034</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000292237</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">10-Apr-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#popt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInputnosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-1.56189"
                        y3="-3.22172"
                        z3="0.02889"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-3.74421"
                        y3="1.17013"
                        z3="-1.86844"/>
                  <atom elementType="O"
                        id="a3"
                        x3="0.24458"
                        y3="5.28157"
                        z3="0.49145"/>
                  <atom elementType="O"
                        id="a4"
                        x3="6.66552"
                        y3="-1.56179"
                        z3="0.18373"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-5.65386"
                        y3="-2.40431"
                        z3="1.21878"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-6.34557"
                        y3="-1.6210"
                        z3="0.09585"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-4.26756"
                        y3="-2.89109"
                        z3="0.77644"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-5.51229"
                        y3="-0.39904"
                        z3="-0.31194"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-3.49329"
                        y3="-1.83543"
                        z3="0.04517"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-4.05738"
                        y3="-0.72333"
                        z3="-0.45923"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.03218"
                        y3="-2.11915"
                        z3="-0.14335"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.23391"
                        y3="0.28659"
                        z3="-1.21409"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.17217"
                        y3="-0.94652"
                        z3="-0.58048"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-1.7590"
                        y3="0.14317"
                        z3="-1.10087"/>
                  <atom elementType="C"
                        id="a15"
                        x3="0.26319"
                        y3="-1.15745"
                        z3="-0.4405"/>
                  <atom elementType="C"
                        id="a16"
                        x3="1.20726"
                        y3="-0.22028"
                        z3="-0.21447"/>
                  <atom elementType="C"
                        id="a17"
                        x3="0.92111"
                        y3="1.21494"
                        z3="0.00438"/>
                  <atom elementType="C"
                        id="a18"
                        x3="2.63753"
                        y3="-0.59606"
                        z3="-0.14956"/>
                  <atom elementType="C"
                        id="a19"
                        x3="1.46598"
                        y3="2.17752"
                        z3="-0.87016"/>
                  <atom elementType="C"
                        id="a20"
                        x3="3.45712"
                        y3="-0.07603"
                        z3="0.87538"/>
                  <atom elementType="C"
                        id="a21"
                        x3="0.13023"
                        y3="1.62571"
                        z3="1.0855"/>
                  <atom elementType="C"
                        id="a22"
                        x3="3.19105"
                        y3="-1.46529"
                        z3="-1.10033"/>
                  <atom elementType="C"
                        id="a23"
                        x3="1.21242"
                        y3="3.52807"
                        z3="-0.67725"/>
                  <atom elementType="C"
                        id="a24"
                        x3="4.7972"
                        y3="-0.42494"
                        z3="0.95618"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-0.13311"
                        y3="2.9808"
                        z3="1.30488"/>
                  <atom elementType="C"
                        id="a26"
                        x3="4.54045"
                        y3="-1.8261"
                        z3="-1.04532"/>
                  <atom elementType="C"
                        id="a27"
                        x3="0.40874"
                        y3="3.91827"
                        z3="0.4167"/>
                  <atom elementType="C"
                        id="a28"
                        x3="5.32905"
                        y3="-1.30394"
                        z3="-0.01315"/>
                  <atom elementType="C"
                        id="a29"
                        x3="-0.5947"
                        y3="5.80782"
                        z3="1.54813"/>
                  <atom elementType="C"
                        id="a30"
                        x3="7.32744"
                        y3="-2.45944"
                        z3="-0.74044"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-6.27538"
                        y3="-3.26726"
                        z3="1.52249"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-5.55683"
                        y3="-1.76397"
                        z3="2.1171"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-7.3538"
                        y3="-1.2997"
                        z3="0.41668"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-6.49767"
                        y3="-2.27945"
                        z3="-0.78194"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-4.36319"
                        y3="-3.77889"
                        z3="0.11137"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-3.68864"
                        y3="-3.25131"
                        z3="1.65326"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-5.62177"
                        y3="0.4112"
                        z3="0.44177"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-5.89863"
                        y3="0.03465"
                        z3="-1.26156"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-1.18487"
                        y3="0.99727"
                        z3="-1.47566"/>
                  <atom elementType="H"
                        id="a40"
                        x3="0.55598"
                        y3="-2.21704"
                        z3="-0.51722"/>
                  <atom elementType="H"
                        id="a41"
                        x3="2.09056"
                        y3="1.85367"
                        z3="-1.70462"/>
                  <atom elementType="H"
                        id="a42"
                        x3="3.02837"
                        y3="0.60634"
                        z3="1.61234"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-0.28648"
                        y3="0.88061"
                        z3="1.76471"/>
                  <atom elementType="H"
                        id="a44"
                        x3="2.56616"
                        y3="-1.86421"
                        z3="-1.90147"/>
                  <atom elementType="H"
                        id="a45"
                        x3="1.61533"
                        y3="4.28849"
                        z3="-1.34295"/>
                  <atom elementType="H"
                        id="a46"
                        x3="5.44409"
                        y3="-0.04002"
                        z3="1.74143"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-0.74632"
                        y3="3.28337"
                        z3="2.14648"/>
                  <atom elementType="H"
                        id="a48"
                        x3="4.95093"
                        y3="-2.49738"
                        z3="-1.79152"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-1.61661"
                        y3="5.43153"
                        z3="1.44486"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-0.5521"
                        y3="6.88713"
                        z3="1.34981"/>
                  <atom elementType="H"
                        id="a51"
                        x3="-0.16685"
                        y3="5.57178"
                        z3="2.52634"/>
                  <atom elementType="H"
                        id="a52"
                        x3="7.30913"
                        y3="-2.04446"
                        z3="-1.75211"/>
                  <atom elementType="H"
                        id="a53"
                        x3="6.87288"
                        y3="-3.45327"
                        z3="-0.6966"/>
                  <atom elementType="H"
                        id="a54"
                        x3="8.35013"
                        y3="-2.47688"
                        z3="-0.34088"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a3 a29" order="S"/>
                  <bond atomRefs2="a3 a27" order="S"/>
                  <bond atomRefs2="a4 a30" order="S"/>
                  <bond atomRefs2="a4 a28" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a32" order="S"/>
                  <bond atomRefs2="a5 a31" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a34" order="S"/>
                  <bond atomRefs2="a6 a33" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a35" order="S"/>
                  <bond atomRefs2="a7 a36" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a38" order="S"/>
                  <bond atomRefs2="a8 a37" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a39" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a40" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a19 a23" order="S"/>
                  <bond atomRefs2="a19 a41" order="S"/>
                  <bond atomRefs2="a20 a24" order="S"/>
                  <bond atomRefs2="a20 a42" order="S"/>
                  <bond atomRefs2="a21 a25" order="S"/>
                  <bond atomRefs2="a21 a43" order="S"/>
                  <bond atomRefs2="a22 a26" order="S"/>
                  <bond atomRefs2="a22 a44" order="S"/>
                  <bond atomRefs2="a23 a27" order="S"/>
                  <bond atomRefs2="a23 a45" order="S"/>
                  <bond atomRefs2="a24 a28" order="S"/>
                  <bond atomRefs2="a24 a46" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a25 a47" order="S"/>
                  <bond atomRefs2="a26 a28" order="S"/>
                  <bond atomRefs2="a26 a48" order="S"/>
                  <bond atomRefs2="a29 a50" order="S"/>
                  <bond atomRefs2="a29 a49" order="S"/>
                  <bond atomRefs2="a29 a51" order="S"/>
                  <bond atomRefs2="a30 a54" order="S"/>
                  <bond atomRefs2="a30 a53" order="S"/>
                  <bond atomRefs2="a30 a52" order="S"/>
               </bondArray>
               <formula concise="C26H24O4"/>
               <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/C26H24O4/c1-29-20-11-7-17(8-12-20)24(18-9-13-21(30-2)14-10-18)15-19-16-25(27)22-5-3-4-6-23(22)26(19)28/h7-16H,3-6H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:29,30,6,5,8,7,19,21,20,22,23,25,24,26,15,14,17,18,13,27,28,10,9,16,12,11,2,1,3,4/E:(1,2)(7,8,9,10)(11,12,13,14)(17,18)(20,21)(29,30)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.1,28.1/rA:54O1O1OOCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8s9;s1s9;s2s10;s11;s12s13;s13;s15;s16;s16;s17;s18;s17;s18;s19;s20;s21;s22;s3s23s25;s4s24s26;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s14;s15;s19;s20;s21;s22;s23;s24;s25;s26;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-3873.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=000292237.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000292237</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="54">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="54">16 16 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 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="54">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 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="54">0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="54">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="57">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="57">1 2 3 3 4 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 11 12 13 13 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 26 29 29 29 30 30 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="57">11 12 27 29 28 30 6 7 31 32 8 33 34 9 35 36 10 37 38 10 11 12 13 14 14 15 39 16 40 17 18 19 21 20 22 23 41 24 42 25 43 26 44 27 45 28 46 27 47 28 48 49 50 51 52 53 54</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="57">1.211 1.2121 1.3752 1.4484 1.3753 1.4484 1.534 1.5344 1.106 1.1074 1.5342 1.1058 1.1078 1.4996 1.1134 1.1107 1.4979 1.112 1.1132 1.3451 1.5003 1.5059 1.5185 1.4862 1.3426 1.4575 1.0953 1.3493 1.102 1.4797 1.4802 1.4101 1.4011 1.4116 1.4021 1.3876 1.0915 1.3871 1.0921 1.3978 1.0909 1.3979 1.0915 1.4124 1.088 1.4125 1.0878 1.4005 1.0844 1.4 1.0844 1.0939 1.0982 1.0935 1.0936 1.0937 1.0981</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="57">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="98">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="98">27 28 6 6 6 7 7 31 5 5 5 8 8 33 5 5 5 9 9 35 6 6 6 10 10 37 7 7 10 8 8 9 1 1 9 2 2 10 11 11 14 12 12 13 13 13 16 15 15 17 16 16 19 16 16 20 17 17 23 18 18 24 17 17 25 18 18 26 19 19 27 20 20 28 21 21 27 22 22 28 3 3 23 4 4 24 3 3 3 49 49 50 4 4 4 52 52 53</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="98">3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 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 26 26 26 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="98">29 30 7 31 32 31 32 32 8 33 34 33 34 34 9 35 36 35 36 36 10 37 38 37 38 38 10 11 11 9 12 12 9 13 13 10 14 14 14 15 15 13 39 39 16 40 40 17 18 18 19 21 21 20 22 22 23 41 41 24 42 42 25 43 43 26 44 44 27 45 45 28 46 46 27 47 47 28 48 48 23 25 25 24 26 26 49 50 51 50 51 51 52 53 54 53 54 54</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="98">117.9703 117.9656 110.9999 110.2458 109.7584 109.8372 109.7624 106.1197 110.8779 110.3124 109.7821 109.9328 109.7166 106.107 112.5653 110.3382 110.2552 108.3245 110.1301 104.9346 112.4114 110.2859 110.3988 108.6643 109.7294 105.08 123.2549 115.5304 121.1735 123.3289 115.7998 120.8706 122.1761 121.6072 116.2127 121.9532 121.9565 116.0886 119.393 114.7304 125.8118 122.794 114.7649 122.4411 127.2005 113.2115 119.5776 124.2723 120.4692 115.2516 119.7135 120.5066 119.7725 119.9554 120.6038 119.4407 120.5031 119.5211 119.9758 120.7006 119.487 119.8123 120.7762 119.7218 119.5019 120.9583 119.8848 119.1556 118.7206 121.8377 119.4417 118.7067 121.8417 119.4515 118.459 119.9249 121.6159 118.4574 119.8744 121.6681 112.5758 125.6589 121.7645 112.6029 125.6634 121.7335 110.3329 101.7041 110.3341 110.9322 112.0694 111.0098 110.3292 110.3422 101.7294 112.019 110.9907 110.9797</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="98">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="137">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="137">29 29 27 27 27 30 30 28 28 28 7 7 7 31 31 31 32 32 32 6 6 6 31 31 31 32 32 32 5 5 5 33 33 33 34 34 34 5 5 35 35 36 36 6 6 37 37 38 38 7 7 11 11 7 7 10 10 8 8 9 9 1 1 9 9 2 2 10 10 11 11 15 15 11 11 14 14 13 13 40 40 15 15 18 18 15 15 17 17 16 16 21 21 16 16 19 19 16 16 22 22 16 16 20 20 17 17 41 41 18 18 42 42 17 17 43 43 18 18 44 44 19 19 45 45 20 20 46 46 21 21 47 47 22 22 48 48</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="137">3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="137">27 27 29 29 29 28 28 30 30 30 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 27 27 27 27 28 28 28 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="137">23 25 49 50 51 24 26 52 53 54 8 33 34 8 33 34 8 33 34 9 35 36 9 35 36 9 35 36 10 37 38 10 37 38 10 37 38 10 11 10 11 10 11 9 12 9 12 9 12 8 12 8 12 1 13 1 13 2 14 2 14 14 15 14 15 13 39 13 39 12 39 12 39 16 40 16 40 17 18 17 18 19 21 19 21 20 22 20 22 23 41 23 41 25 43 25 43 24 42 24 42 26 44 26 44 27 45 27 45 28 46 28 46 27 47 27 47 28 48 28 48 3 25 3 25 4 26 4 26 3 23 3 23 4 24 4 24</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="137">178.1453 -2.1888 -61.3076 -179.0736 63.0707 179.5517 -0.6249 62.4736 -61.8434 -179.6814 -59.5269 178.4505 61.8661 178.5345 56.5119 -60.0725 61.9878 -60.0349 -176.6192 43.9027 -77.2374 167.3107 166.0793 44.9392 -70.5127 -77.6096 161.2503 45.7984 44.8438 -76.589 167.7285 167.0878 45.6551 -70.0275 -76.5877 161.9795 46.297 -15.6806 166.6334 106.6029 -71.0832 -139.1582 43.1558 -16.6927 163.592 105.6616 -74.0537 -139.9528 40.3319 1.804 -178.4946 179.3636 -0.935 14.5407 -166.1709 -163.1977 16.0906 -13.1131 166.411 167.164 -13.3119 162.2234 -15.0176 -17.0693 165.6897 -168.2159 11.7846 12.26 -167.7395 2.9565 -177.044 179.866 -0.1345 -150.7896 28.0221 32.1748 -149.0134 3.3875 -177.6106 -175.3568 3.6451 -120.2424 60.7465 60.7089 -118.3023 -135.271 44.8307 43.817 -136.0813 -179.7554 0.3092 -0.7369 179.3277 179.3866 -0.6615 0.3761 -179.6721 179.5615 -0.3088 -0.539 179.5906 -179.9387 0.4763 0.1625 -179.4225 0.523 -179.5236 -179.542 0.4115 0.4437 -179.6291 -179.6863 0.2408 0.1814 -179.9471 -179.7705 0.1009 0.2907 -179.8191 179.8787 -0.2311 179.7282 0.0474 -0.2264 -179.9072 179.8552 0.0239 -0.0737 -179.9051 179.9645 -0.3982 0.0954 179.7326 179.8032 -0.3884 -0.0848 179.7235</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="137">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">302</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">324</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301.basis" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="ernie">
                     <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                     <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                     <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                  <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                  <module cmlx:templateRef="natoms">
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">54</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</scalar>
                     <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                     <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l302.basis" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 26106 NPrTT= 134088 LenC2= 20433 LenP2D= 61596.</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= 348 RedAO= T EigKep= 2.91D-04 NBF= 348</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 348 1.00D-06 EigRej= -1.00D+00 NBFU= 348</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 12 out of a maximum of 302</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
                            size="156">0.00327 0.00522 0.00588 0.00750 0.00960 0.01050 0.01052 0.01111 0.01175 0.01202 0.01203 0.01590 0.01650 0.01676 0.01758 0.01882 0.01965 0.01983 0.02004 0.02010 0.02019 0.02033 0.02048 0.02057 0.02066 0.02082 0.02090 0.02096 0.02099 0.02101 0.02104 0.02105 0.02137 0.02141 0.02152 0.02295 0.02610 0.02826 0.03022 0.04025 0.04109 0.04238 0.04313 0.04887 0.05229 0.05676 0.05924 0.07357 0.07981 0.08004 0.09332 0.09561 0.09596 0.09936 0.09977 0.10615 0.10618 0.11631 0.12188 0.15690 0.15964 0.15983 0.15992 0.15998 0.15999 0.16000 0.16000 0.16000 0.16000 0.16005 0.16012 0.16031 0.16038 0.16075 0.16522 0.18641 0.19376 0.21123 0.21997 0.22057 0.22907 0.22959 0.23111 0.23476 0.23810 0.24004 0.24273 0.24396 0.24529 0.24997 0.24998 0.25003 0.25004 0.25024 0.25049 0.25620 0.27879 0.28101 0.28434 0.28665 0.29472 0.30724 0.31643 0.31728 0.32097 0.32235 0.32253 0.32363 0.32506 0.32553 0.32786 0.32860 0.32997 0.33036 0.33074 0.33596 0.33880 0.33889 0.34008 0.34312 0.34375 0.34392 0.34410 0.34463 0.34625 0.34660 0.34691 0.34834 0.35047 0.35068 0.35469 0.35842 0.36213 0.36432 0.38460 0.39351 0.40880 0.41088 0.41485 0.42409 0.43755 0.44398 0.44708 0.44822 0.45123 0.45689 0.47069 0.47236 0.48046 0.49999 0.51072 0.52716 0.55433 0.57800 0.76880 0.99174</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-3.47413159D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00109063 0.00000052</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000033 0.00000012</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="292">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137</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">0.000050 0.000008 0.007291 0.001091</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">-6.090932e-08</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="57">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="57">1 2 3 3 4 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 11 12 13 13 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 26 29 29 29 30 30 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="57">11 12 27 29 28 30 6 7 31 32 8 33 34 9 35 36 10 37 38 10 11 12 13 14 14 15 39 16 40 17 18 19 21 20 22 23 41 24 42 25 43 26 44 27 45 28 46 27 47 28 48 49 50 51 52 53 54</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="57">1.2758 1.2838 1.3988 1.467 1.3984 1.467 1.5455 1.544 1.1059 1.1085 1.5434 1.1059 1.1084 1.5187 1.1097 1.1056 1.5152 1.1103 1.1056 1.3773 1.4912 1.5003 1.5215 1.4645 1.3871 1.4567 1.0928 1.3919 1.0977 1.493 1.4869 1.4255 1.419 1.4297 1.4248 1.4046 1.0954 1.402 1.0946 1.4094 1.0954 1.4079 1.0952 1.4186 1.094 1.419 1.094 1.4196 1.0939 1.4194 1.094 1.1067 1.0995 1.1072 1.107 1.1069 1.0995</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="57">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="98">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="98">27 28 6 6 6 7 7 31 5 5 5 8 8 33 5 5 5 9 9 35 6 6 6 10 10 37 7 7 10 8 8 9 1 1 9 2 2 10 11 11 14 12 12 13 13 13 16 15 15 17 16 16 19 16 16 20 17 17 23 18 18 24 17 17 25 18 18 26 19 19 27 20 20 28 21 21 27 22 22 28 3 3 23 4 4 24 3 3 3 49 49 50 4 4 4 52 52 53</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="98">3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 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 26 26 26 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="98">29 30 7 31 32 31 32 32 8 33 34 33 34 34 9 35 36 35 36 36 10 37 38 37 38 38 10 11 11 9 12 12 9 13 13 10 14 14 14 15 15 13 39 39 16 40 40 17 18 18 19 21 21 20 22 22 23 41 41 24 42 42 25 43 43 26 44 44 27 45 45 28 46 46 27 47 47 28 48 48 23 25 25 24 26 26 49 50 51 50 51 51 52 53 54 53 54 54</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="98">117.7148 117.8293 110.7557 110.6466 109.0893 109.6796 109.6113 106.9767 110.6226 110.6478 109.138 109.751 109.6395 106.9653 112.5637 110.1696 111.4405 108.4911 109.0005 104.8506 112.7162 110.1778 111.9253 108.2639 108.7225 104.6644 122.6688 116.7517 120.5775 122.8462 117.1744 119.978 119.6469 120.492 119.861 119.9703 120.7796 119.25 117.4978 114.2451 128.1471 122.8122 115.3443 121.8415 131.3399 111.8675 116.7848 123.6632 119.0484 117.2567 121.1669 120.9329 117.8772 121.1357 121.5539 117.3097 121.2745 119.3274 119.3881 121.527 119.2933 119.165 121.6465 119.0014 119.3517 121.8844 119.3458 118.7449 119.8693 121.4562 118.6743 119.988 121.4215 118.5893 119.412 119.4016 121.1864 119.4706 119.3867 121.137 115.4353 124.6662 119.8976 115.4359 124.752 119.8105 111.1682 105.0357 111.2588 109.802 109.7636 109.7119 111.2173 111.2312 105.0443 109.7293 109.7417 109.7787</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="98">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="136">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="136">29 29 27 27 27 30 30 28 28 28 7 7 7 31 31 31 32 32 32 6 6 6 31 31 31 32 32 32 5 5 5 33 33 33 34 34 34 5 5 35 35 36 36 6 6 37 37 38 38 7 7 11 11 7 7 10 10 8 8 9 9 1 1 9 9 2 2 10 10 11 11 15 15 11 11 14 14 13 13 40 40 15 15 18 18 15 15 17 17 16 16 21 21 16 16 19 19 16 16 22 22 16 16 20 20 17 17 41 41 18 18 42 42 17 17 43 43 18 18 44 44 19 19 45 45 20 20 46 46 21 21 47 47 22 22 48</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="136">3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="136">27 27 29 29 29 28 28 30 30 30 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 27 27 27 27 28 28 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="136">23 25 49 50 51 24 26 52 53 54 8 33 34 8 33 34 8 33 34 9 35 36 9 35 36 9 35 36 10 37 38 10 37 38 10 37 38 10 11 10 11 10 11 9 12 9 12 9 12 8 12 8 12 1 13 1 13 2 14 2 14 14 15 14 15 13 39 13 39 12 39 12 39 16 40 16 40 17 18 17 18 19 21 19 21 20 22 20 22 23 41 23 41 25 43 25 43 24 42 24 42 26 44 26 44 27 45 27 45 28 46 28 46 27 47 27 47 28 48 28 48 3 25 3 25 4 26 4 26 3 23 3 23 4 24 4</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="136">177.98 -2.3544 -59.4528 -178.15 63.2132 179.4234 -1.0408 62.0967 -60.5403 -179.2474 -61.2402 176.912 59.4713 176.913 55.0652 -62.3756 59.4884 -62.3594 -179.8002 45.1816 -76.051 167.9984 167.5939 46.3613 -69.5894 -75.2367 163.5307 47.5801 45.0152 -76.0363 167.9454 167.3888 46.3372 -69.681 -75.3973 163.5511 47.5329 -14.9538 165.5496 107.2319 -72.2647 -139.1288 41.3746 -14.8479 164.7105 107.2887 -73.153 -139.5493 40.009 -0.5987 179.8549 178.8792 -0.6672 1.1445 -178.7621 -178.3633 1.7301 -0.1753 179.9417 179.3964 -0.4867 178.4888 1.9882 -1.6054 -178.106 -179.3027 0.1947 0.5793 -179.9232 0.4654 -178.9999 176.4074 -3.058 -172.2059 8.8686 11.7417 -167.1838 14.4375 -167.6693 -166.6796 11.2136 -130.9931 50.7917 51.0787 -127.1365 -151.396 28.2923 26.6316 -153.6801 -179.9861 1.1743 -1.718 179.4423 179.2415 -0.5235 0.9692 -178.7959 178.5562 -0.0351 -1.1448 -179.7362 -178.8246 3.017 0.8751 -177.2833 1.1279 -178.7102 179.9669 0.1288 0.6064 -178.9959 179.1995 -0.4028 0.3579 -179.6217 -179.8779 0.1425 -0.0691 -179.2187 178.1 -1.0496 179.933 0.2503 -0.2244 -179.9072 179.8028 0.2424 -0.5837 179.8559 179.3669 -0.9814 -0.6539 178.9978 179.9766 -0.5065 -0.8891</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="136">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-1.561888"
                                 y3="-3.221715"
                                 z3="0.02889">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-3.744212"
                                 y3="1.170128"
                                 z3="-1.868441">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="0.244582"
                                 y3="5.281572"
                                 z3="0.491452">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="6.665522"
                                 y3="-1.561789"
                                 z3="0.183733">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-5.653858"
                                 y3="-2.404312"
                                 z3="1.218781">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-6.345571"
                                 y3="-1.620995"
                                 z3="0.095847">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-4.26756"
                                 y3="-2.891094"
                                 z3="0.776436">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-5.51229"
                                 y3="-0.399038"
                                 z3="-0.311943">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-3.493294"
                                 y3="-1.83543"
                                 z3="0.045171">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-4.057379"
                                 y3="-0.723326"
                                 z3="-0.45923">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.032183"
                                 y3="-2.119154"
                                 z3="-0.143348">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.233914"
                                 y3="0.286594"
                                 z3="-1.214085">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.172167"
                                 y3="-0.946516"
                                 z3="-0.58048">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.758996"
                                 y3="0.143166"
                                 z3="-1.10087">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="0.263186"
                                 y3="-1.157449"
                                 z3="-0.4405">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="1.207263"
                                 y3="-0.220279"
                                 z3="-0.214469">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="0.921112"
                                 y3="1.214939"
                                 z3="0.004381">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="2.637532"
                                 y3="-0.596061"
                                 z3="-0.149556">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="1.465977"
                                 y3="2.177523"
                                 z3="-0.870159">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="3.457122"
                                 y3="-0.076032"
                                 z3="0.875375">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="0.130233"
                                 y3="1.625707"
                                 z3="1.085499">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="3.191054"
                                 y3="-1.465293"
                                 z3="-1.100326">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="1.212416"
                                 y3="3.528074"
                                 z3="-0.67725">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="4.7972"
                                 y3="-0.424937"
                                 z3="0.956177">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-0.133109"
                                 y3="2.980795"
                                 z3="1.304882">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="4.540449"
                                 y3="-1.826095"
                                 z3="-1.045322">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="0.408742"
                                 y3="3.918273"
                                 z3="0.416703">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="5.329053"
                                 y3="-1.303936"
                                 z3="-0.013153">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-0.594695"
                                 y3="5.807817"
                                 z3="1.548128">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="7.327444"
                                 y3="-2.459436"
                                 z3="-0.740435">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-6.275383"
                                 y3="-3.267261"
                                 z3="1.522485">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-5.556829"
                                 y3="-1.763968"
                                 z3="2.117103">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-7.353801"
                                 y3="-1.299695"
                                 z3="0.416681">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-6.497665"
                                 y3="-2.279453"
                                 z3="-0.781941">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-4.363192"
                                 y3="-3.778889"
                                 z3="0.111369">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-3.688642"
                                 y3="-3.25131"
                                 z3="1.65326">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-5.621768"
                                 y3="0.411202"
                                 z3="0.441765">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-5.898631"
                                 y3="0.034654"
                                 z3="-1.26156">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-1.184865"
                                 y3="0.997268"
                                 z3="-1.475661">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="0.555976"
                                 y3="-2.217043"
                                 z3="-0.517216">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="2.090564"
                                 y3="1.853674"
                                 z3="-1.704617">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="3.028369"
                                 y3="0.606339"
                                 z3="1.612342">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-0.286478"
                                 y3="0.880607"
                                 z3="1.764713">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="2.566161"
                                 y3="-1.864206"
                                 z3="-1.901474">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="1.615325"
                                 y3="4.288494"
                                 z3="-1.342952">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="5.444093"
                                 y3="-0.040018"
                                 z3="1.741427">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-0.746319"
                                 y3="3.283367"
                                 z3="2.146481">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="4.950927"
                                 y3="-2.497376"
                                 z3="-1.791522">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-1.616609"
                                 y3="5.431529"
                                 z3="1.444863">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-0.552101"
                                 y3="6.887126"
                                 z3="1.34981">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-0.166851"
                                 y3="5.571775"
                                 z3="2.526337">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="7.309131"
                                 y3="-2.044455"
                                 z3="-1.752106">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="6.872883"
                                 y3="-3.453274"
                                 z3="-0.696596">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="8.350135"
                                 y3="-2.476884"
                                 z3="-0.340876">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a29" order="S"/>
                           <bond atomRefs2="a3 a27" order="S"/>
                           <bond atomRefs2="a4 a30" order="S"/>
                           <bond atomRefs2="a4 a28" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a32" order="S"/>
                           <bond atomRefs2="a5 a31" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a34" order="S"/>
                           <bond atomRefs2="a6 a33" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a35" order="S"/>
                           <bond atomRefs2="a7 a36" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a38" order="S"/>
                           <bond atomRefs2="a8 a37" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a14 a39" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a40" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a22" order="S"/>
                           <bond atomRefs2="a19 a23" order="S"/>
                           <bond atomRefs2="a19 a41" order="S"/>
                           <bond atomRefs2="a20 a24" order="S"/>
                           <bond atomRefs2="a20 a42" order="S"/>
                           <bond atomRefs2="a21 a25" order="S"/>
                           <bond atomRefs2="a21 a43" order="S"/>
                           <bond atomRefs2="a22 a26" order="S"/>
                           <bond atomRefs2="a22 a44" order="S"/>
                           <bond atomRefs2="a23 a27" order="S"/>
                           <bond atomRefs2="a23 a45" order="S"/>
                           <bond atomRefs2="a24 a28" order="S"/>
                           <bond atomRefs2="a24 a46" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a25 a47" order="S"/>
                           <bond atomRefs2="a26 a28" order="S"/>
                           <bond atomRefs2="a26 a48" order="S"/>
                           <bond atomRefs2="a29 a50" order="S"/>
                           <bond atomRefs2="a29 a49" order="S"/>
                           <bond atomRefs2="a29 a51" order="S"/>
                           <bond atomRefs2="a30 a54" order="S"/>
                           <bond atomRefs2="a30 a53" order="S"/>
                           <bond atomRefs2="a30 a52" order="S"/>
                        </bondArray>
                        <formula concise="C26H24O4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">376.2757999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C26H24O4/c1-29-20-11-7-17(8-12-20)24(18-9-13-21(30-2)14-10-18)15-19-16-25(27)22-5-3-4-6-23(22)26(19)28/h7-16H,3-6H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:29,30,6,5,8,7,19,21,20,22,23,25,24,26,15,14,17,18,13,27,28,10,9,16,12,11,2,1,3,4/E:(1,2)(7,8,9,10)(11,12,13,14)(17,18)(20,21)(29,30)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.1,28.1/rA:54O1O1OOCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8s9;s1s9;s2s10;s11;s12s13;s13;s15;s16;s16;s17;s18;s17;s18;s19;s20;s21;s22;s3s23s25;s4s24s26;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s14;s15;s19;s20;s21;s22;s23;s24;s25;s26;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">0.1897882 0.0878141 0.0646068</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="101">-9.98220 -9.96549 -9.96452 -9.95155 -9.94998 -9.92540 -9.91988 -9.91907 -9.91841 -9.90882 -9.90861 -9.90811 -9.90774 -9.90712 -9.90676 -9.90603 -9.90540 -9.90467 -9.90124 -9.90122 -9.90006 -9.89881 -9.89774 -9.89432 -9.89374 -0.99048 -0.98581 -0.98402 -0.97969 -0.80118 -0.78778 -0.78370 -0.75881 -0.73184 -0.69710 -0.69508 -0.68977 -0.68617 -0.68380 -0.67044 -0.63827 -0.63686 -0.60664 -0.58073 -0.57181 -0.56129 -0.55915 -0.53932 -0.53859 -0.51825 -0.50435 -0.49002 -0.48936 -0.47589 -0.46600 -0.45010 -0.43679 -0.43094 -0.42574 -0.42422 -0.42285 -0.41716 -0.40888 -0.40392 -0.40225 -0.39744 -0.38817 -0.38584 -0.38477 -0.38293 -0.37701 -0.37602 -0.37096 -0.36386 -0.35896 -0.35619 -0.35216 -0.34911 -0.34568 -0.34236 -0.33526 -0.33340 -0.32273 -0.31752 -0.30547 -0.28920 -0.28713 -0.28567 -0.28364 -0.28304 -0.28187 -0.27955 -0.27517 -0.24016 -0.23652 -0.23172 -0.22258 -0.21645 -0.19959 -0.19482 -0.17985</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="242">-0.13160 -0.06591 -0.04516 -0.03476 -0.02877 -0.01787 -0.01195 0.02623 0.04744 0.04873 0.08098 0.08764 0.08935 0.09119 0.09445 0.09491 0.10300 0.10477 0.10750 0.11788 0.12166 0.13135 0.13319 0.13678 0.14102 0.14501 0.14891 0.15308 0.15496 0.15910 0.16247 0.16326 0.16554 0.17083 0.17285 0.17412 0.17746 0.18412 0.18912 0.19090 0.19313 0.19423 0.19441 0.20108 0.20643 0.20839 0.21054 0.21477 0.21668 0.22309 0.22435 0.22960 0.23555 0.24210 0.25111 0.26008 0.26337 0.26784 0.27214 0.27974 0.28330 0.28564 0.29060 0.29165 0.29605 0.29764 0.30171 0.30232 0.30581 0.30929 0.31673 0.32118 0.32470 0.33432 0.33530 0.33754 0.33948 0.34277 0.34873 0.35585 0.35875 0.36237 0.36525 0.36628 0.37130 0.37665 0.37750 0.38469 0.38691 0.39446 0.39963 0.40231 0.40814 0.41201 0.41588 0.41967 0.42164 0.42796 0.43169 0.43495 0.43810 0.44842 0.45004 0.45246 0.45823 0.46361 0.47411 0.47619 0.48045 0.48777 0.49419 0.50108 0.50586 0.50790 0.51800 0.52082 0.53213 0.53713 0.54370 0.54612 0.55691 0.57484 0.58083 0.58482 0.59328 0.60274 0.61082 0.61484 0.61987 0.62597 0.63809 0.64816 0.65206 0.65855 0.66532 0.67463 0.67992 0.69075 0.72068 0.73034 0.74260 0.74847 0.76167 0.76508 0.77267 0.78429 0.78735 0.80010 0.80543 0.81658 0.82661 0.82906 0.83298 0.84900 0.85639 0.86669 0.87618 0.88116 0.90047 0.91268 0.91491 0.92631 0.93533 0.94267 0.95859 0.97344 0.97681 0.98235 1.00407 1.00564 1.01480 1.04279 1.05104 1.05191 1.05556 1.06090 1.06665 1.07416 1.07735 1.08154 1.08856 1.09933 1.10516 1.10592 1.11159 1.12652 1.13394 1.14308 1.14501 1.15484 1.16633 1.18461 1.19480 1.20685 1.22277 1.23627 1.24887 1.28005 1.29380 1.29682 1.37761 1.40130 1.42535 1.43118 1.44622 1.46249 1.49758 1.50743 1.65199 1.72615 1.79502 1.80747 22.26818 22.40093 22.41230 22.51281 22.51645 22.52007 22.53715 22.56897 22.57647 22.58188 22.58350 22.58975 22.61012 22.61997 22.64518 22.68305 22.68678 22.68907 22.69500 22.73086 22.73475 22.74899 22.78999 22.80159 22.81021 22.81392 41.53610 41.56284 41.56651 41.56943</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="348">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348</array>
                     <array dataType="xsd:string"
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               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="5.333703"
                                 y3="-1.359871"
                                 z3="-0.245769">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-0.332102"
                                 y3="6.327302"
                                 z3="1.492388">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="7.034631"
                                 y3="-2.997128"
                                 z3="-0.916051">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-6.262764"
                                 y3="-4.057382"
                                 z3="0.669581">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-5.955356"
                                 y3="-2.591063"
                                 z3="1.630463">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-7.429253"
                                 y3="-2.089547"
                                 z3="-0.374373">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-6.138004"
                                 y3="-2.669484"
                                 z3="-1.453014">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-4.041573"
                                 y3="-4.003974"
                                 z3="-0.341056">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-3.777924"
                                 y3="-3.72003"
                                 z3="1.371448">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-6.10449"
                                 y3="-0.182225"
                                 z3="0.380055">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-5.911284"
                                 y3="-0.207864"
                                 z3="-1.363088">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-1.448522"
                                 y3="1.341109"
                                 z3="-0.674139">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="0.493108"
                                 y3="-1.926535"
                                 z3="0.232058">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="2.226363"
                                 y3="2.043151"
                                 z3="-1.5700">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="3.523295"
                                 y3="1.28124"
                                 z3="0.984903">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-0.191157"
                                 y3="1.396696"
                                 z3="1.973617">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="2.150378"
                                 y3="-2.235488"
                                 z3="-1.169191">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="1.86073"
                                 y3="4.520624"
                                 z3="-1.359843">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="5.88028"
                                 y3="0.446555"
                                 z3="0.819283">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-0.533106"
                                 y3="3.845029"
                                 z3="2.209872">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="4.472369"
                                 y3="-3.068158"
                                 z3="-1.321434">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-1.370387"
                                 y3="5.948378"
                                 z3="1.435193">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-0.318795"
                                 y3="7.408709"
                                 z3="1.294097">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="0.084686"
                                 y3="6.126932"
                                 z3="2.4984">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="6.759924"
                                 y3="-2.997445"
                                 z3="-1.988427">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="6.546557"
                                 y3="-3.849107"
                                 z3="-0.405045">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="8.126318"
                                 y3="-3.076916"
                                 z3="-0.812298">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a29" order="S"/>
                           <bond atomRefs2="a3 a27" order="S"/>
                           <bond atomRefs2="a4 a30" order="S"/>
                           <bond atomRefs2="a4 a28" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a32" order="S"/>
                           <bond atomRefs2="a5 a31" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a34" order="S"/>
                           <bond atomRefs2="a6 a33" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a35" order="S"/>
                           <bond atomRefs2="a7 a36" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a37" order="S"/>
                           <bond atomRefs2="a8 a38" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a14 a39" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a40" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a22" order="S"/>
                           <bond atomRefs2="a19 a23" order="S"/>
                           <bond atomRefs2="a19 a41" order="S"/>
                           <bond atomRefs2="a20 a24" order="S"/>
                           <bond atomRefs2="a20 a42" order="S"/>
                           <bond atomRefs2="a21 a25" order="S"/>
                           <bond atomRefs2="a21 a43" order="S"/>
                           <bond atomRefs2="a22 a26" order="S"/>
                           <bond atomRefs2="a22 a44" order="S"/>
                           <bond atomRefs2="a23 a27" order="S"/>
                           <bond atomRefs2="a23 a45" order="S"/>
                           <bond atomRefs2="a24 a28" order="S"/>
                           <bond atomRefs2="a24 a46" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a25 a47" order="S"/>
                           <bond atomRefs2="a26 a28" order="S"/>
                           <bond atomRefs2="a26 a48" order="S"/>
                           <bond atomRefs2="a29 a51" order="S"/>
                           <bond atomRefs2="a29 a49" order="S"/>
                           <bond atomRefs2="a29 a50" order="S"/>
                           <bond atomRefs2="a30 a52" order="S"/>
                           <bond atomRefs2="a30 a53" order="S"/>
                           <bond atomRefs2="a30 a54" order="S"/>
                        </bondArray>
                        <formula concise="C26H24O4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">376.2757999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C26H24O4/c1-29-20-11-7-17(8-12-20)24(18-9-13-21(30-2)14-10-18)15-19-16-25(27)22-5-3-4-6-23(22)26(19)28/h7-16H,3-6H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:29,30,6,5,8,7,19,21,20,22,23,25,24,26,15,14,17,18,13,27,28,10,9,16,12,11,2,1,3,4/E:(1,2)(7,8,9,10)(11,12,13,14)(17,18)(20,21)(29,30)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.1,28.1/rA:54O1O1OOCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8s9;s1s9;s2s10;s11;s12s13;s13;s15;s16;s16;s17;s18;s17;s18;s19;s20;s21;s22;s3s23s25;s4s24s26;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s14;s15;s19;s20;s21;s22;s23;s24;s25;s26;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">0.1658859 0.0882824 0.0600046</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= 325 325 325 325 325 MxSgAt= 54 MxSgA2= 54.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 26106 NPrTT= 134088 LenC2= 20068 LenP2D= 60299.</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= 348 RedAO= T EigKep= 2.51D-04 NBF= 348</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 348 1.00D-06 EigRej= -1.00D+00 NBFU= 348</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= 325 325 325 326 326 MxSgAt= 54 MxSgA2= 54.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1303.81976747117</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1303.98362105021</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.163853579043</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1304.14510161561</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.161480565395</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1301.50729691587</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">2.637804699740</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1303.90930040777</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-2.402003491898</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1304.17747221238</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.268171804617</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1304.20459448509</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.027122272709</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1304.28210087262</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.077506387532</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1304.29042887815</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.008328005524</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1304.29154744139</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001118563246</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1304.29165820786</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000110766469</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1304.29166035081</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002142944</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1304.29171060110</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000050250295</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1304.29173053631</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000019935205</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1304.29171659880</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000013937506</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1304.29173238992</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000015791117</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1304.29173298946</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000599545</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1304.29173301219</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000022732</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1304.29173301283</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000641</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1304.29173301290</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000070</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1304.29173301286</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000041</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">-1304.29173301</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">1.299367064529e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-8.429048860224e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.130995634506e+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=      386146 IEndB=      386146 NGot=   939524096 MDV=   939276043</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939276043 LenY=   939154498</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">4.35234484e-01 3.76065589e-02 7.73314676e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="54">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="54">8 8 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 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.031322355 -0.076124650 0.015383943</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.037901204 0.065328176 -0.045742338</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001051720 0.011187988 -0.002628354</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010247178 0.000576142 0.004696809</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003995775 -0.003995630 0.004553123</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007410263 0.000174002 -0.000319772</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002427272 -0.011290175 0.004741712</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011460420 0.003915305 -0.005219238</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.015198797 -0.021004639 0.008929676</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007434360 0.023844179 -0.009233247</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.033023858 0.077157312 -0.019191767</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.042831862 -0.064362879 0.045511376</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.014345170 -0.024350487 0.011455747</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.018276204 0.029955236 -0.013889331</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.014867058 -0.022552561 -0.007536008</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.019554259 0.010325578 0.001601714</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001666739 -0.008181106 0.002408507</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011448358 0.001282990 -0.002718273</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006566975 -0.003603933 -0.005007030</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002058067 0.008229355 0.005103904</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002910963 -0.003278397 0.004651091</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002711013 -0.006158233 -0.005155166</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000316188 -0.000407369 0.000249056</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002090336 0.000090829 -0.000286312</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003087274 0.001512378 0.003974000</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001350515 -0.003582258 -0.003407806</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006765404 0.004341722 -0.010511319</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003131651 0.006725072 0.010561099</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004740990 0.010157662 -0.007986308</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008827282 0.004320234 0.009427322</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000168721 -0.000589231 0.000116140</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000427396 0.001713336 -0.000286852</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000399789 0.000497294 0.000190947</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001456356 -0.000697716 -0.000180234</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000207474 0.001145029 0.001927238</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000031453 0.000508159 -0.003054389</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000058050 -0.000441945 -0.000717624</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003287691 -0.000086374 0.003613765</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000295471 -0.001475861 -0.001564609</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000988499 0.002671627 0.004436401</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001522591 -0.001212183 -0.001815587</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001227188 0.001376159 0.000993346</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000593897 -0.002613726 0.001317310</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002338756 -0.000028864 -0.001865232</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000469579 0.003525606 -0.001276380</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003278167 0.000236325 0.002149884</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003408111 0.002319411 0.005021994</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003065584 -0.003737475 -0.004446692</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008353865 -0.001509907 0.002926233</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004763214 0.002648212 0.006203085</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000217305 -0.000487295 0.009424649</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001129566 -0.000459360 -0.009104954</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001430490 -0.008403351 -0.002974353</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003497212 -0.005129713 -0.005450900</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.077157312</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.015323434</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">-1304.32091616580</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1304.32094260996</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000026444155</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1304.32094150535</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001104611</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1304.32094271850</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001213157</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1304.32094279488</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000076376</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1304.32094281944</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000024555</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1304.32094282115</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001716</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1304.32094282122</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000065</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1304.32094282115</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000069</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">-1304.32094282</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">9</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.297816666879e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-8.327471049451e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.081135599811e+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=      386146 IEndB=      386146 NGot=   939524096 MDV=   939276043</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939276043 LenY=   939154498</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="348">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348</array>
                     <array dataType="xsd:string" dictRef="x:label" size="348">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="348">-18.804676 -18.800771 -18.760516 -18.746636 -9.990331 -9.977453 -9.976343 -9.974004 -9.959586 -9.955906 -9.934288 -9.932264 -9.926493 -9.924087 -9.921038 -9.918859 -9.917090 -9.916756 -9.915404 -9.914727 -9.914706 -9.914037 -9.911013 -9.909906 -9.908114 -9.905336 -9.897228 -9.897213 -9.893754 -9.893658 -0.980128 -0.976464 -0.951259 -0.933019 -0.797734 -0.782261 -0.778752 -0.752325 -0.729340 -0.696198 -0.691998 -0.689305 -0.682750 -0.680756 -0.668185 -0.640279 -0.639005 -0.609247 -0.581647 -0.570616 -0.563826 -0.558235 -0.542229 -0.539636 -0.514493 -0.504866 -0.490086 -0.489173 -0.476600 -0.461355 -0.450073 -0.437174 -0.428605 -0.422239 -0.420156 -0.418564 -0.416363 -0.407693 -0.405359 -0.401806 -0.388070 -0.386864 -0.384766 -0.382515 -0.379295 -0.378999 -0.372694 -0.367617 -0.357289 -0.353535 -0.348742 -0.347059 -0.343051 -0.341870 -0.338740 -0.332824 -0.328375 -0.325853 -0.319561 -0.306500 -0.299020 -0.288343 -0.286636 -0.284436 -0.284119 -0.279529 -0.277712 -0.273096 -0.240004 -0.235550 -0.233370 -0.225608 -0.210418 -0.202326 -0.195334 -0.182089 -0.141404 -0.084289 -0.051975 -0.040418 -0.037986 -0.021806 -0.015026 0.026064 0.034876 0.038016 0.082049 0.084622 0.085770 0.089352 0.090409 0.092528 0.098975 0.106821 0.109286 0.115145 0.123526 0.130343 0.134475 0.137097 0.140185 0.143391 0.146223 0.149624 0.150088 0.156411 0.160045 0.160700 0.161964 0.163179 0.164413 0.164928 0.177032 0.180317 0.182358 0.187910 0.190611 0.192209 0.193344 0.199406 0.199964 0.203857 0.209445 0.213118 0.215576 0.223303 0.224323 0.225662 0.229375 0.237629 0.247936 0.255888 0.262217 0.263586 0.269713 0.277042 0.282778 0.285745 0.286291 0.288210 0.289841 0.292865 0.295711 0.297849 0.302011 0.306194 0.312521 0.318324 0.319801 0.322019 0.325959 0.330821 0.333338 0.337382 0.344573 0.346933 0.352569 0.356472 0.360449 0.361317 0.363905 0.368289 0.375474 0.376450 0.377649 0.386430 0.393612 0.395215 0.397138 0.402622 0.403934 0.407232 0.413364 0.415961 0.422900 0.431548 0.432510 0.435893 0.438727 0.443797 0.451551 0.456572 0.458622 0.463909 0.468118 0.474310 0.485558 0.486226 0.493815 0.498963 0.503625 0.514672 0.523480 0.524767 0.527584 0.538719 0.554651 0.569217 0.572240 0.577549 0.582100 0.589754 0.600303 0.607962 0.612304 0.614698 0.621872 0.631447 0.636863 0.650089 0.658546 0.665361 0.666508 0.676563 0.689536 0.723540 0.727107 0.741070 0.757578 0.771225 0.776181 0.780091 0.787003 0.792585 0.798331 0.806034 0.818039 0.828375 0.841632 0.858481 0.860099 0.868322 0.883395 0.900394 0.903170 0.909939 0.919446 0.938206 0.940727 0.951849 0.966660 0.973920 0.978231 0.982146 0.996459 1.005927 1.013963 1.030223 1.038648 1.043412 1.046174 1.053323 1.063994 1.069806 1.075860 1.085816 1.093162 1.102123 1.110694 1.117187 1.119994 1.128131 1.137938 1.153327 1.167257 1.167895 1.181720 1.191624 1.193535 1.213384 1.227814 1.235450 1.250332 1.286406 1.294111 1.298513 1.373508 1.394755 1.405223 1.424680 1.446124 1.453664 1.492155 1.493089 1.661992 1.740312 1.775219 1.793022 22.263105 22.392946 22.408058 22.502656 22.506586 22.517018 22.539211 22.562768 22.567440 22.572748 22.581096 22.590229 22.609772 22.617101 22.651963 22.670490 22.679442 22.690222 22.705075 22.716304 22.718511 22.737176 22.768922 22.781144 22.798080 22.801670 41.536879 41.546230 41.554910 41.573720</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="348">29.116387 29.116354 29.116909 29.117329 15.954058 15.954719 15.956860 15.956983 15.958263 15.958264 15.953602 15.954121 15.952666 15.952702 15.953753 15.953245 15.954151 15.954148 15.953975 15.954049 15.954750 15.954158 15.954153 15.954314 15.951866 15.952759 15.956584 15.956522 15.958715 15.957716 2.545169 2.543314 2.601308 2.598011 1.501208 1.542392 1.549169 1.529011 1.567933 1.643344 1.555344 1.601884 1.674508 1.512384 1.636134 1.646503 1.684483 1.812972 1.556748 1.458830 1.440799 1.466660 1.628141 1.552468 1.527554 1.419394 1.363254 1.299650 1.603271 1.361819 1.491539 1.362722 1.412459 1.172232 1.164269 1.169320 1.480320 1.268265 1.315098 1.362540 1.278967 1.259575 1.261424 1.019889 1.300420 1.257605 1.387070 1.487378 2.039872 1.410235 1.208182 1.185676 1.561376 1.528803 1.489659 1.542527 1.227856 1.531195 1.538300 1.633591 1.437573 1.867083 1.898494 1.415884 1.400764 1.444831 1.510281 1.526140 1.177872 1.560461 1.196589 1.438616 2.355019 1.752225 2.318851 1.541549 1.921022 1.530399 1.342113 1.532355 1.554405 1.618658 1.943622 1.722392 1.914454 1.909537 1.233824 1.229661 1.210640 1.323810 1.680360 1.306972 1.733290 1.150780 1.572888 1.381437 1.144930 1.335726 1.291733 1.368804 1.228843 1.362737 1.455494 1.483244 1.234716 1.369736 1.482293 1.191089 1.643631 1.113183 1.339457 1.383846 1.334890 1.559692 1.655804 1.447297 1.267698 1.134294 1.473789 1.673473 1.290166 1.453150 1.193175 1.416022 1.459814 1.352345 1.387372 1.459839 1.297939 1.572781 1.684521 1.647405 1.493173 1.511905 1.746586 1.483167 1.459602 1.697539 1.473027 2.026481 1.736581 1.824690 1.631162 1.500885 1.387592 1.681803 1.440065 1.554546 2.075136 1.635554 1.536822 1.453692 1.752050 1.723060 1.798026 1.885848 1.791468 1.598707 1.532091 1.617162 1.710176 1.728751 1.735203 1.756098 2.037948 1.969845 1.786645 1.895233 1.692581 1.895118 1.939689 1.694249 2.009780 1.950870 2.206866 1.731375 1.823562 2.095112 2.021705 1.884291 1.985085 2.270944 1.837022 1.965117 2.165459 1.819337 2.149113 2.524274 2.740275 2.181065 1.917489 2.861584 1.772512 2.063184 2.015176 2.274757 2.089389 2.044931 2.018027 2.212157 2.117335 2.846126 2.471492 2.164695 2.135403 2.690185 2.735556 2.331927 2.747856 1.943158 2.362896 1.945271 2.537734 2.331582 2.349907 2.304198 2.564761 2.010995 2.552582 2.557199 2.691516 2.490881 2.485438 2.525452 2.557346 2.303703 2.372481 2.601669 2.348563 2.789237 2.747929 2.590986 2.647510 2.753812 2.795349 2.728497 2.694428 2.682470 2.675165 2.833549 2.861680 2.960352 2.914516 2.813088 2.992977 2.927298 2.907848 2.778632 2.782544 2.594682 2.868259 2.898688 2.772712 2.705142 2.767644 2.901512 2.754448 2.876505 2.896508 2.941752 2.766363 2.678083 2.765517 2.776645 2.869799 2.911220 2.851683 2.734853 2.942718 2.818405 2.770355 3.080816 3.185215 2.759459 2.734837 2.726981 2.765061 2.811381 2.885247 2.866872 2.917032 2.867957 2.999022 3.018194 5.083464 5.217839 5.366821 5.372653 57.412098 57.408082 57.412481 57.392401 57.392237 57.408851 57.418379 57.407106 57.407402 57.405462 57.407057 57.410361 57.405338 57.409253 57.394710 57.401899 57.378317 57.384296 57.393849 57.398920 57.399113 57.399437 57.388310 57.381573 57.392970 57.390900 105.845179 105.841652 105.841167 105.840632</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.297816666879D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT12241.700S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-04-10T06:50:59.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="348">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
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                  </module>
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               <property>
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                     <module cmlx:templateRef="l601.orbital.closedshell">
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               <property>
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                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="54">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 H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="54">-0.190755 -0.215970 -0.260812 -0.257088 -0.419176 -0.417123 -0.506680 -0.508409 0.141553 0.161133 -0.176952 0.010789 0.360420 -0.488858 -0.438960 0.285548 0.229875 0.288953 -0.363313 -0.358734 -0.403175 -0.395859 -0.355350 -0.364480 -0.351633 -0.365996 0.315762 0.314757 -0.538280 -0.536968 0.212172 0.204929 0.211921 0.206702 0.232429 0.254488 0.233154 0.260535 0.283473 0.277008 0.259475 0.262144 0.264825 0.249901 0.253820 0.253397 0.244141 0.243086 0.230057 0.248069 0.221348 0.223939 0.226261 0.248510</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">8.05751656e-01 -2.81317175e-01 3.59169324e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">2.0480 -0.7150 0.9129</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.3535</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-155.0137 -157.5953 -170.3786</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-7.1740 -14.6282 20.8211</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">5.9822 3.4006 -9.3827 -7.1740 -14.6282 20.8211</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">61.6359 33.8490 -9.2970 41.5810 -195.4415 -32.2354 6.8024 3.8919 35.5863 5.2753</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-13407.2778 -6773.4560 -730.7721 -786.3003 -217.7383 -818.7987 137.3004 138.5036 -313.0909 -3205.5221 -2531.9111 -1242.2895 122.1944 -119.5109 -138.1467</array>
                  </list>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:zmat">0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-1304.3209428</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">9.615E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.361E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">4.4475868,2.5282437,-6.9758305,-5.3336944,-10.8756868,15.4799661</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C26H24O4)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
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               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2034</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000292237</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">10-Apr-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">156</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C26H24O4)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#pfreq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-1.43293"
                        y3="-3.05639"
                        z3="0.62263"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-4.01919"
                        y3="1.45795"
                        z3="-0.98295"/>
                  <atom elementType="O"
                        id="a3"
                        x3="0.50563"
                        y3="5.73754"
                        z3="0.44245"/>
                  <atom elementType="O"
                        id="a4"
                        x3="6.68361"
                        y3="-1.72339"
                        z3="-0.27843"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-5.75762"
                        y3="-3.0737"
                        z3="0.65229"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-6.33211"
                        y3="-2.18583"
                        z3="-0.47472"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-4.23738"
                        y3="-3.27301"
                        z3="0.47066"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-5.68128"
                        y3="-0.78661"
                        z3="-0.44959"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-3.51564"
                        y3="-1.97886"
                        z3="0.13788"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-4.17712"
                        y3="-0.84395"
                        z3="-0.27601"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.03012"
                        y3="-1.98619"
                        z3="0.26793"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.40357"
                        y3="0.40359"
                        z3="-0.58602"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.23817"
                        y3="-0.71948"
                        z3="-0.02053"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-1.94718"
                        y3="0.39921"
                        z3="-0.43257"/>
                  <atom elementType="C"
                        id="a15"
                        x3="0.20501"
                        y3="-0.87536"
                        z3="0.10195"/>
                  <atom elementType="C"
                        id="a16"
                        x3="1.23719"
                        y3="0.05752"
                        z3="0.0616"/>
                  <atom elementType="C"
                        id="a17"
                        x3="1.02614"
                        y3="1.53091"
                        z3="0.17893"/>
                  <atom elementType="C"
                        id="a18"
                        x3="2.63945"
                        y3="-0.42204"
                        z3="-0.05958"/>
                  <atom elementType="C"
                        id="a19"
                        x3="1.62019"
                        y3="2.43733"
                        z3="-0.74714"/>
                  <atom elementType="C"
                        id="a20"
                        x3="3.72808"
                        y3="0.3335"
                        z3="0.47705"/>
                  <atom elementType="C"
                        id="a21"
                        x3="0.25714"
                        y3="2.07542"
                        z3="1.23992"/>
                  <atom elementType="C"
                        id="a22"
                        x3="2.95355"
                        y3="-1.65187"
                        z3="-0.7068"/>
                  <atom elementType="C"
                        id="a23"
                        x3="1.42339"
                        y3="3.82381"
                        z3="-0.63872"/>
                  <atom elementType="C"
                        id="a24"
                        x3="5.0503"
                        y3="-0.12526"
                        z3="0.39375"/>
                  <atom elementType="C"
                        id="a25"
                        x3="0.06141"
                        y3="3.46467"
                        z3="1.37407"/>
                  <atom elementType="C"
                        id="a26"
                        x3="4.27619"
                        y3="-2.12439"
                        z3="-0.80413"/>
                  <atom elementType="C"
                        id="a27"
                        x3="0.63963"
                        y3="4.34528"
                        z3="0.42246"/>
                  <atom elementType="C"
                        id="a28"
                        x3="5.3337"
                        y3="-1.35987"
                        z3="-0.24577"/>
                  <atom elementType="C"
                        id="a29"
                        x3="-0.3321"
                        y3="6.3273"
                        z3="1.49239"/>
                  <atom elementType="C"
                        id="a30"
                        x3="7.03463"
                        y3="-2.99713"
                        z3="-0.91605"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-6.26276"
                        y3="-4.05738"
                        z3="0.66958"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-5.95536"
                        y3="-2.59106"
                        z3="1.63046"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-7.42925"
                        y3="-2.08955"
                        z3="-0.37437"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-6.1380"
                        y3="-2.66948"
                        z3="-1.45301"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-4.04157"
                        y3="-4.00397"
                        z3="-0.34106"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-3.77792"
                        y3="-3.72003"
                        z3="1.37145"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-6.10449"
                        y3="-0.18223"
                        z3="0.38006"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-5.91128"
                        y3="-0.20786"
                        z3="-1.36309"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-1.44852"
                        y3="1.34111"
                        z3="-0.67414"/>
                  <atom elementType="H"
                        id="a40"
                        x3="0.49311"
                        y3="-1.92654"
                        z3="0.23206"/>
                  <atom elementType="H"
                        id="a41"
                        x3="2.22636"
                        y3="2.04315"
                        z3="-1.5700"/>
                  <atom elementType="H"
                        id="a42"
                        x3="3.5233"
                        y3="1.28124"
                        z3="0.9849"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-0.19116"
                        y3="1.3967"
                        z3="1.97362"/>
                  <atom elementType="H"
                        id="a44"
                        x3="2.15038"
                        y3="-2.23549"
                        z3="-1.16919"/>
                  <atom elementType="H"
                        id="a45"
                        x3="1.86073"
                        y3="4.52062"
                        z3="-1.35984"/>
                  <atom elementType="H"
                        id="a46"
                        x3="5.88028"
                        y3="0.44656"
                        z3="0.81928"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-0.53311"
                        y3="3.84503"
                        z3="2.20987"/>
                  <atom elementType="H"
                        id="a48"
                        x3="4.47237"
                        y3="-3.06816"
                        z3="-1.32143"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-1.37039"
                        y3="5.94838"
                        z3="1.43519"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-0.3188"
                        y3="7.40871"
                        z3="1.2941"/>
                  <atom elementType="H"
                        id="a51"
                        x3="0.08469"
                        y3="6.12693"
                        z3="2.4984"/>
                  <atom elementType="H"
                        id="a52"
                        x3="6.75992"
                        y3="-2.99745"
                        z3="-1.98843"/>
                  <atom elementType="H"
                        id="a53"
                        x3="6.54656"
                        y3="-3.84911"
                        z3="-0.40505"/>
                  <atom elementType="H"
                        id="a54"
                        x3="8.12632"
                        y3="-3.07692"
                        z3="-0.8123"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a3 a29" order="S"/>
                  <bond atomRefs2="a3 a27" order="S"/>
                  <bond atomRefs2="a4 a30" order="S"/>
                  <bond atomRefs2="a4 a28" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a32" order="S"/>
                  <bond atomRefs2="a5 a31" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a34" order="S"/>
                  <bond atomRefs2="a6 a33" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a35" order="S"/>
                  <bond atomRefs2="a7 a36" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a37" order="S"/>
                  <bond atomRefs2="a8 a38" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a39" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a40" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a19 a23" order="S"/>
                  <bond atomRefs2="a19 a41" order="S"/>
                  <bond atomRefs2="a20 a24" order="S"/>
                  <bond atomRefs2="a20 a42" order="S"/>
                  <bond atomRefs2="a21 a25" order="S"/>
                  <bond atomRefs2="a21 a43" order="S"/>
                  <bond atomRefs2="a22 a26" order="S"/>
                  <bond atomRefs2="a22 a44" order="S"/>
                  <bond atomRefs2="a23 a27" order="S"/>
                  <bond atomRefs2="a23 a45" order="S"/>
                  <bond atomRefs2="a24 a28" order="S"/>
                  <bond atomRefs2="a24 a46" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a25 a47" order="S"/>
                  <bond atomRefs2="a26 a28" order="S"/>
                  <bond atomRefs2="a26 a48" order="S"/>
                  <bond atomRefs2="a29 a51" order="S"/>
                  <bond atomRefs2="a29 a49" order="S"/>
                  <bond atomRefs2="a29 a50" order="S"/>
                  <bond atomRefs2="a30 a52" order="S"/>
                  <bond atomRefs2="a30 a53" order="S"/>
                  <bond atomRefs2="a30 a54" order="S"/>
               </bondArray>
               <formula concise="C26H24O4"/>
               <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/C26H24O4/c1-29-20-11-7-17(8-12-20)24(18-9-13-21(30-2)14-10-18)15-19-16-25(27)22-5-3-4-6-23(22)26(19)28/h7-16H,3-6H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:29,30,6,5,8,7,19,21,20,22,23,25,24,26,15,14,17,18,13,27,28,10,9,16,12,11,2,1,3,4/E:(1,2)(7,8,9,10)(11,12,13,14)(17,18)(20,21)(29,30)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.1,28.1/rA:54O1O1OOCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8s9;s1s9;s2s10;s11;s12s13;s13;s15;s16;s16;s17;s18;s17;s18;s19;s20;s21;s22;s3s23s25;s4s24s26;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s14;s15;s19;s20;s21;s22;s23;s24;s25;s26;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-4828.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=000292237-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000292237</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="54">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="54">16 16 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 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="54">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 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="54">0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="54">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000313 0.000057 0.075335 0.023445</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.211707e-05</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">2644.1979234505</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">348</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">816</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">348</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">106</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">106</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C26H24O4</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="1.724974"
                                 y3="-2.939943"
                                 z3="-0.870807">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="3.855426"
                                 y3="1.592837"
                                 z3="1.264841">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-1.012425"
                                 y3="5.579359"
                                 z3="0.154732">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-6.495702"
                                 y3="-2.435197"
                                 z3="-0.075397">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="6.032877"
                                 y3="-2.569785"
                                 z3="-0.775582">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="6.501326"
                                 y3="-1.757555"
                                 z3="0.452965">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="4.533912"
                                 y3="-2.921309"
                                 z3="-0.659927">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="5.725959"
                                 y3="-0.426797"
                                 z3="0.55264">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="3.690444"
                                 y3="-1.738486"
                                 z3="-0.217257">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="4.237085"
                                 y3="-0.599008"
                                 z3="0.330171">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.214695"
                                 y3="-1.864065"
                                 z3="-0.390765">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.346746"
                                 y3="0.535444"
                                 z3="0.74389">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.304714"
                                 y3="-0.71001"
                                 z3="0.002968">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.900191"
                                 y3="0.417814"
                                 z3="0.548269">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-0.115463"
                                 y3="-0.979771"
                                 z3="-0.177025">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-1.229188"
                                 y3="-0.151675"
                                 z3="-0.071302">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-1.1514"
                                 y3="1.33878"
                                 z3="-0.030471">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-2.583869"
                                 y3="-0.763967"
                                 z3="-0.041072">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-1.844066"
                                 y3="2.086658"
                                 z3="0.966004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-3.726131"
                                 y3="-0.056017"
                                 z3="-0.528882">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-0.414475"
                                 y3="2.057753"
                                 z3="-1.00699">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-2.797031"
                                 y3="-2.077933"
                                 z3="0.466967">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-1.772702"
                                 y3="3.48884"
                                 z3="1.006351">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-5.002284"
                                 y3="-0.636622"
                                 z3="-0.531845">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-0.343922"
                                 y3="3.465283"
                                 z3="-0.991978">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-4.072621"
                                 y3="-2.673679"
                                 z3="0.47653">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-1.018982"
                                 y3="4.186323"
                                 z3="0.027711">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-5.184294"
                                 y3="-1.951784"
                                 z3="-0.031061">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-0.211428"
                                 y3="6.348103"
                                 z3="-0.804135">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="-6.741426"
                                 y3="-3.794927"
                                 z3="0.417502">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="6.626058"
                                 y3="-3.497435"
                                 z3="-0.879018">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="6.205048"
                                 y3="-1.971535"
                                 z3="-1.692815">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="7.586855"
                                 y3="-1.554185"
                                 z3="0.395171">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="6.332864"
                                 y3="-2.356496"
                                 z3="1.370322">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="4.389663"
                                 y3="-3.747894"
                                 z3="0.066359">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="4.135207"
                                 y3="-3.310397"
                                 z3="-1.614906">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="6.108545"
                                 y3="0.29649"
                                 z3="-0.19782">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="5.883932"
                                 y3="0.071044"
                                 z3="1.527074">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="1.312832"
                                 y3="1.281128"
                                 z3="0.870605">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-0.303641"
                                 y3="-2.032904"
                                 z3="-0.422769">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-2.427891"
                                 y3="1.556042"
                                 z3="1.725955">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-3.598791"
                                 y3="0.954202"
                                 z3="-0.930518">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="0.10845"
                                 y3="1.502281"
                                 z3="-1.793081">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-1.95322"
                                 y3="-2.633169"
                                 z3="0.890268">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-2.286128"
                                 y3="4.064523"
                                 z3="1.782116">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-5.872442"
                                 y3="-0.099324"
                                 z3="-0.920501">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="0.229813"
                                 y3="3.982533"
                                 z3="-1.766554">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-4.191949"
                                 y3="-3.680187"
                                 z3="0.888215">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="0.855804"
                                 y3="6.059016"
                                 z3="-0.755812">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-0.327451"
                                 y3="7.397256"
                                 z3="-0.496313">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-0.588108"
                                 y3="6.218157"
                                 z3="-1.837163">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-6.489178"
                                 y3="-3.883347"
                                 z3="1.491749">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="-6.167479"
                                 y3="-4.541843"
                                 z3="-0.163801">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="-7.818976"
                                 y3="-3.960055"
                                 z3="0.274218">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a29" order="S"/>
                           <bond atomRefs2="a3 a27" order="S"/>
                           <bond atomRefs2="a4 a30" order="S"/>
                           <bond atomRefs2="a4 a28" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a32" order="S"/>
                           <bond atomRefs2="a5 a31" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a34" order="S"/>
                           <bond atomRefs2="a6 a33" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a35" order="S"/>
                           <bond atomRefs2="a7 a36" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a37" order="S"/>
                           <bond atomRefs2="a8 a38" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a14 a39" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a40" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a22" order="S"/>
                           <bond atomRefs2="a19 a23" order="S"/>
                           <bond atomRefs2="a19 a41" order="S"/>
                           <bond atomRefs2="a20 a24" order="S"/>
                           <bond atomRefs2="a20 a42" order="S"/>
                           <bond atomRefs2="a21 a25" order="S"/>
                           <bond atomRefs2="a21 a43" order="S"/>
                           <bond atomRefs2="a22 a26" order="S"/>
                           <bond atomRefs2="a22 a44" order="S"/>
                           <bond atomRefs2="a23 a27" order="S"/>
                           <bond atomRefs2="a23 a45" order="S"/>
                           <bond atomRefs2="a24 a28" order="S"/>
                           <bond atomRefs2="a24 a46" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a25 a47" order="S"/>
                           <bond atomRefs2="a26 a28" order="S"/>
                           <bond atomRefs2="a26 a48" order="S"/>
                           <bond atomRefs2="a29 a51" order="S"/>
                           <bond atomRefs2="a29 a49" order="S"/>
                           <bond atomRefs2="a29 a50" order="S"/>
                           <bond atomRefs2="a30 a52" order="S"/>
                           <bond atomRefs2="a30 a53" order="S"/>
                           <bond atomRefs2="a30 a54" order="S"/>
                        </bondArray>
                        <formula concise="C26H24O4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">376.2757999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C26H24O4/c1-29-20-11-7-17(8-12-20)24(18-9-13-21(30-2)14-10-18)15-19-16-25(27)22-5-3-4-6-23(22)26(19)28/h7-16H,3-6H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:29,30,6,5,8,7,19,21,20,22,23,25,24,26,15,14,17,18,13,27,28,10,9,16,12,11,2,1,3,4/E:(1,2)(7,8,9,10)(11,12,13,14)(17,18)(20,21)(29,30)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.1,28.1/rA:54O1O1OOCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8s9;s1s9;s2s10;s11;s12s13;s13;s15;s16;s16;s17;s18;s17;s18;s19;s20;s21;s22;s3s23s25;s4s24s26;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s14;s15;s19;s20;s21;s22;s23;s24;s25;s26;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">0.1658859 0.0882824 0.0600046</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= 26106 NPrTT= 134088 LenC2= 20068 LenP2D= 60299.</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= 348 RedAO= T EigKep= 2.51D-04 NBF= 348</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 348 1.00D-06 EigRej= -1.00D+00 NBFU= 348</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= 324 325 325 325 325 MxSgAt= 54 MxSgA2= 54.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1303.87246139125</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1303.96080069518</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.088339303932</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1302.94263677303</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.018163922143</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1304.10822955069</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.165592777659</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1304.05957093049</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.048658620206</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1304.18161739123</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.122046460740</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1304.29507772804</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.113460336814</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1304.30363099597</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.008553267925</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1304.31801513654</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.014384140571</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1304.32074948100</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002734344464</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1304.32097310054</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000223619541</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1304.32099209366</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000018993119</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1304.32099756780</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005474140</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1304.32094698834</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000050579459</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1304.32097109126</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000024102913</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1304.32096693559</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000004155664</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1304.32097122825</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004292654</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1304.32097142788</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000199632</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1304.32097144458</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000016704</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1304.32097144530</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000718</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1304.32097144533</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000031</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1304.32097144529</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000044</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">-1304.32097145</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">22</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.297816618473e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-8.327471066799e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.081135553430e+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=      386722 IEndB=      386722 NGot=   939524096 MDV=   939275467</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939275467 LenY=   939153922</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    54.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     55 centers per pass.</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1002.minotr">
                  <list cmlx:templateRef="l1002">
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="4">Minotr: Closed shell wavefunction.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=11111111111111111111111111111111111111111111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=1111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="3">Direct CPHF calculation.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to electric field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">with respect to dipole field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to nuclear coordinates.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">MDV= 939523204 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= 630000000 NMat= 165 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 165 NMatS0= 165 NMatT0= 0 NMatD0= 165 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Integrals replicated using symmetry in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 165 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">162 vectors produced by pass 0 Test12= 2.57D-14 1.00D-09 XBig12= 4.45D+03 5.73D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 162 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">162 vectors produced by pass 1 Test12= 2.57D-14 1.00D-09 XBig12= 1.49D+03 5.74D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">162 vectors produced by pass 2 Test12= 2.57D-14 1.00D-09 XBig12= 3.77D+00 1.30D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">162 vectors produced by pass 3 Test12= 2.57D-14 1.00D-09 XBig12= 2.27D-03 3.37D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">112 vectors produced by pass 4 Test12= 2.57D-14 1.00D-09 XBig12= 2.95D-07 2.92D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">14 vectors produced by pass 5 Test12= 2.57D-14 1.00D-09 XBig12= 3.78D-11 4.55D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 2.57D-14 1.00D-09 XBig12= 8.13D-15 4.06D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 4.26D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 776 with 165 vectors.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">FullF1: Do perturbations 1 to 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Isotropic polarizability for W= 0.000000 378.64 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">560.540 44.883 391.963 8.367 6.572 183.402</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">1262.149 244.275 868.211 100.354 97.262 383.534</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">PT11083.600S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-04-10T07:37:25.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="106">-18.80467 -18.80077 -18.76052 -18.74664 -9.99033 -9.97746 -9.97634 -9.97401 -9.95959 -9.95590 -9.93429 -9.93227 -9.92650 -9.92409 -9.92103 -9.91886 -9.91709 -9.91676 -9.91539 -9.91473 -9.91470 -9.91404 -9.91102 -9.90990 -9.90812 -9.90534 -9.89723 -9.89722 -9.89375 -9.89366 -0.98013 -0.97646 -0.95126 -0.93302 -0.79773 -0.78226 -0.77876 -0.75233 -0.72934 -0.69620 -0.69200 -0.68931 -0.68275 -0.68076 -0.66818 -0.64028 -0.63901 -0.60925 -0.58165 -0.57062 -0.56383 -0.55824 -0.54223 -0.53964 -0.51449 -0.50486 -0.49009 -0.48917 -0.47660 -0.46136 -0.45007 -0.43718 -0.42860 -0.42224 -0.42016 -0.41856 -0.41636 -0.40769 -0.40536 -0.40181 -0.38807 -0.38687 -0.38477 -0.38252 -0.37930 -0.37900 -0.37270 -0.36762 -0.35729 -0.35354 -0.34874 -0.34706 -0.34305 -0.34187 -0.33874 -0.33282 -0.32838 -0.32585 -0.31956 -0.30650 -0.29902 -0.28834 -0.28663 -0.28444 -0.28412 -0.27953 -0.27771 -0.27310 -0.24001 -0.23555 -0.23338 -0.22561 -0.21042 -0.20233 -0.19534 -0.18209</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="242">-0.14141 -0.08429 -0.05197 -0.04042 -0.03798 -0.02181 -0.01503 0.02607 0.03488 0.03802 0.08206 0.08463 0.08577 0.08934 0.09041 0.09255 0.09898 0.10682 0.10929 0.11514 0.12353 0.13035 0.13447 0.13710 0.14018 0.14339 0.14622 0.14962 0.15008 0.15641 0.16005 0.16068 0.16196 0.16318 0.16442 0.16493 0.17702 0.18032 0.18236 0.18791 0.19061 0.19221 0.19335 0.19940 0.19996 0.20386 0.20944 0.21311 0.21556 0.22330 0.22432 0.22567 0.22939 0.23763 0.24793 0.25589 0.26222 0.26355 0.26971 0.27701 0.28278 0.28574 0.28627 0.28822 0.28984 0.29285 0.29570 0.29784 0.30201 0.30622 0.31251 0.31832 0.31979 0.32204 0.32598 0.33083 0.33332 0.33742 0.34457 0.34695 0.35257 0.35649 0.36047 0.36133 0.36390 0.36829 0.37547 0.37647 0.37764 0.38644 0.39364 0.39523 0.39714 0.40264 0.40394 0.40724 0.41337 0.41600 0.42291 0.43158 0.43253 0.43589 0.43875 0.44381 0.45156 0.45658 0.45863 0.46393 0.46816 0.47433 0.48557 0.48622 0.49381 0.49898 0.50363 0.51467 0.52346 0.52477 0.52761 0.53871 0.55465 0.56922 0.57222 0.57755 0.58212 0.58975 0.60031 0.60799 0.61232 0.61468 0.62187 0.63145 0.63687 0.65010 0.65854 0.66540 0.66653 0.67651 0.68956 0.72353 0.72712 0.74109 0.75759 0.77123 0.77618 0.78009 0.78700 0.79259 0.79834 0.80604 0.81804 0.82838 0.84165 0.85849 0.86010 0.86832 0.88341 0.90040 0.90314 0.90994 0.91944 0.93823 0.94073 0.95185 0.96665 0.97391 0.97823 0.98212 0.99645 1.00591 1.01391 1.03024 1.03866 1.04342 1.04621 1.05335 1.06400 1.06981 1.07584 1.08580 1.09317 1.10212 1.11069 1.11719 1.11999 1.12813 1.13793 1.15332 1.16724 1.16791 1.18169 1.19162 1.19355 1.21338 1.22781 1.23542 1.25033 1.28641 1.29410 1.29849 1.37352 1.39476 1.40523 1.42469 1.44614 1.45368 1.49216 1.49309 1.66200 1.74032 1.77524 1.79304 22.26310 22.39294 22.40806 22.50266 22.50659 22.51702 22.53921 22.56277 22.56744 22.57275 22.58110 22.59023 22.60977 22.61710 22.65196 22.67049 22.67944 22.69021 22.70507 22.71631 22.71851 22.73717 22.76892 22.78115 22.79808 22.80167 41.53688 41.54623 41.55491 41.57372</array>
                     <module cmlx:templateRef="l601.state">
                        <scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
                     </module>
                     <module cmlx:templateRef="mulliken">
                        <module cmlx:templateRef="l601.mullik">
                           <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                           <list cmlx:templateRef="row">
                              <array dataType="xsd:integer" dictRef="cc:serial" size="54">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="54">O O 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 H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="54">-0.190752 -0.215973 -0.260793 -0.257135 -0.419169 -0.417153 -0.506681 -0.508557 0.141615 0.161041 -0.176942 0.010766 0.360492 -0.488851 -0.439015 0.285631 0.230257 0.288915 -0.363430 -0.358700 -0.403432 -0.395883 -0.355373 -0.364420 -0.351509 -0.366192 0.315490 0.315007 -0.538249 -0.536974 0.212161 0.204935 0.211945 0.206724 0.232440 0.254496 0.233199 0.260567 0.283402 0.277010 0.259551 0.262188 0.264822 0.249885 0.253837 0.253373 0.244174 0.243090 0.230069 0.248058 0.221348 0.223933 0.226239 0.248525</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">-0.190752 -0.215973 -0.260793 -0.257135 -0.002074 0.001516 -0.019745 -0.014792 0.141615 0.161041 -0.176942 0.010766 0.360492 -0.205449 -0.162005 0.285631 0.230257 0.288915 -0.103879 -0.096512 -0.138610 -0.145997 -0.101535 -0.111047 -0.107335 -0.123103 0.315490 0.315007 0.161226 0.161723</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">-7.69359487e-01 -3.12858067e-01 -4.09413484e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">5.60540156e+02 4.48831947e+01 3.91963277e+02 8.36665953e+00 6.57172351e+00 1.83401977e+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">-0.0009 -0.0005 -0.0002 0.7751 3.3321 5.2455 19.2513 24.0431 28.4336</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="156">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="156">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="156">19.0929 24.0116 28.2839 34.1159 37.1303 58.8962 68.7718 91.2327 94.5394 99.3807 102.8981 126.8819 141.0278 158.7556 173.1508 180.1196 191.3559 215.5188 232.9904 235.5120 254.6863 262.5698 274.9191 285.2541 311.6846 327.9215 339.5912 363.5043 409.9760 412.7162 417.2535 427.0004 434.0320 445.2202 456.1924 482.3599 506.4596 510.0473 514.0893 520.0953 543.5395 575.0783 608.1388 617.1350 631.0486 634.3805 654.3620 676.3855 696.3994 710.3632 738.4359 741.5610 767.5791 783.8229 788.3901 813.4063 819.8709 828.2370 837.5234 839.1287 842.7150 854.0759 887.8623 902.7900 908.2742 926.7603 941.6402 952.3545 957.8366 969.2167 973.2125 977.5360 983.0056 984.0238 999.6219 1003.5985 1046.8226 1080.2118 1088.0028 1110.6397 1110.8897 1113.5620 1114.7547 1121.7135 1122.8301 1148.6783 1157.0389 1158.1568 1173.9257 1178.5742 1183.8533 1191.4834 1232.3432 1235.8826 1236.8312 1242.1075 1256.1345 1269.6457 1294.5936 1301.6684 1307.0647 1317.3406 1332.8812 1341.3510 1350.6063 1351.7060 1358.5430 1375.4490 1396.9084 1421.1658 1428.9838 1436.3231 1438.2650 1440.8631 1449.8511 1467.5252 1468.7201 1471.3568 1471.8744 1472.2120 1474.7487 1494.5919 1498.2543 1502.4222 1526.6459 1561.1643 1563.2174 1566.2996 1584.7308 1613.3835 1619.5125 1642.3205 2964.7750 2965.0486 2969.4234 2972.4625 2981.2222 2983.4962 3036.7001 3039.3192 3044.5282 3053.0704 3055.5193 3055.6514 3113.6567 3129.3850 3129.8546 3139.6225 3139.7659 3141.2239 3148.0797 3164.7823 3166.1933 3171.0628 3171.6646 3175.3636</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="156">5.6774 5.4558 4.8652 4.0748 4.4969 4.7462 4.7357 4.0307 3.3350 2.7082 3.8280 5.1066 5.0011 4.2029 4.6448 3.9323 3.7125 2.1026 1.3464 1.6260 3.3318 3.8988 3.6057 1.9579 4.4540 4.9739 5.2578 6.2162 4.8260 3.0065 3.0512 3.7317 4.3991 4.7181 8.1721 4.0105 3.6469 3.0753 4.2125 2.7637 3.3276 3.9127 4.7749 5.4765 6.8950 5.3828 4.3935 5.4997 4.5407 3.9894 4.1843 4.1436 5.2796 2.4938 4.8144 1.3182 1.3251 2.1413 1.6816 2.1446 1.9724 2.6200 1.5349 1.8312 2.6369 1.6976 2.3742 1.4074 1.5844 1.3621 1.3435 2.5427 8.4659 8.7188 2.7639 2.5114 3.4327 2.1236 2.6740 1.2750 1.5354 1.2684 1.4161 1.3981 1.1669 2.7949 1.3280 1.3525 1.6024 1.2749 1.3307 2.3469 1.8461 1.4032 2.6488 2.5873 1.9729 1.5611 2.2909 1.5849 1.3878 2.3806 1.4411 1.4854 3.4069 1.6642 4.7464 2.9837 2.2980 3.8894 3.4062 1.2058 1.2087 1.1160 1.0781 1.0501 1.0495 1.0796 1.0882 1.0754 1.0905 3.3956 3.9705 2.6089 10.1726 6.7677 7.0635 7.3287 6.5858 6.1915 6.4700 7.4673 1.0328 1.0328 1.0681 1.0679 1.0648 1.0601 1.0911 1.0910 1.0986 1.1032 1.1041 1.1042 1.0863 1.0997 1.0996 1.0888 1.0881 1.0888 1.0879 1.0950 1.0948 1.0963 1.0967 1.0913</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="156">0.0012 0.0019 0.0023 0.0028 0.0037 0.0097 0.0132 0.0198 0.0176 0.0158 0.0239 0.0484 0.0586 0.0624 0.0820 0.0752 0.0801 0.0575 0.0431 0.0531 0.1273 0.1584 0.1606 0.0939 0.2549 0.3151 0.3572 0.4839 0.4779 0.3017 0.3130 0.4009 0.4883 0.5510 1.0020 0.5498 0.5511 0.4714 0.6559 0.4405 0.5792 0.7624 1.0404 1.2289 1.6177 1.2763 1.1084 1.4824 1.2975 1.1861 1.3443 1.3425 1.8327 0.9027 1.7631 0.5139 0.5248 0.8655 0.6950 0.8897 0.8253 1.1260 0.7129 0.8794 1.2817 0.8591 1.2403 0.7521 0.8564 0.7539 0.7497 1.4316 4.8198 4.9742 1.6272 1.4904 2.2163 1.4600 1.8650 0.9267 1.1164 0.9267 1.0368 1.0365 0.8668 2.1728 1.0475 1.0688 1.3011 1.0434 1.0988 1.9630 1.6519 1.2627 2.3874 2.3518 1.8341 1.4826 2.2621 1.5822 1.3969 2.4341 1.5085 1.5747 3.6616 1.7915 5.1613 3.3258 2.6420 4.6284 4.0980 1.4656 1.4731 1.3651 1.3353 1.3324 1.3338 1.3770 1.3890 1.3733 1.3974 4.4690 5.2512 3.4696 13.9688 9.7183 10.1698 10.5932 9.7447 9.4956 9.9982 11.8667 5.3485 5.3495 5.5489 5.5591 5.5756 5.5594 5.9282 5.9377 5.9998 6.0588 6.0736 6.0745 6.2051 6.3453 6.3467 6.3237 6.3200 6.3298 6.3521 6.4616 6.4664 6.4952 6.5001 6.4829</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="156">0.2206 0.6751 0.4173 1.9161 1.1857 2.2499 1.7109 2.2390 0.9370 2.7627 2.0481 4.7141 3.5038 2.7158 1.1210 3.4261 2.8474 2.7994 0.8306 0.3073 1.8030 1.6650 6.4593 4.8963 6.5723 2.4497 1.0649 39.6524 3.7277 2.8561 2.4659 0.0895 5.3963 0.4009 10.6316 13.2251 20.1080 9.4718 18.2023 7.9977 16.6851 35.2490 8.8888 2.9172 0.5586 0.3044 5.6805 0.5143 4.9321 2.0779 0.6556 3.8362 5.5855 7.8071 6.1418 12.7336 16.1336 18.1164 83.3267 2.1530 17.5228 34.6346 5.2554 7.9151 9.2590 46.1613 17.8096 8.1202 5.2480 0.9362 2.2484 24.4114 52.4290 59.0993 7.7190 15.9122 25.9655 9.4070 1.8735 0.1175 6.0999 0.8214 8.2707 7.3670 2.5173 61.1021 11.8273 16.0856 46.3149 256.0190 88.1788 117.1952 22.4669 47.2334 194.5128 178.5833 72.5057 9.0261 216.5548 158.8057 74.8152 142.0765 2.8649 3.1638 11.3206 8.6308 17.4316 66.6068 61.4745 4.0478 2.3254 29.6170 3.6664 11.9752 22.6491 14.3620 15.4277 105.6092 17.5127 45.3133 10.7500 253.9242 47.9123 55.1693 436.3360 172.1125 196.3448 317.4304 34.7742 290.6684 31.7960 9.2999 109.3731 55.8358 7.8269 7.7475 47.5346 41.7351 18.5810 12.2074 72.2264 56.0723 35.7823 43.9132 23.6592 27.7032 29.6835 2.9068 2.2710 9.3533 3.9934 16.4216 10.2505 3.9645 13.2482 4.6001</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="54">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 1 1</array>
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                  <atom elementType="H"
                        id="a49"
                        x3="-1.370387"
                        y3="5.948378"
                        z3="1.435193"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-0.318795"
                        y3="7.408709"
                        z3="1.294097"/>
                  <atom elementType="H"
                        id="a51"
                        x3="0.084686"
                        y3="6.126932"
                        z3="2.4984"/>
                  <atom elementType="H"
                        id="a52"
                        x3="6.759924"
                        y3="-2.997445"
                        z3="-1.988427"/>
                  <atom elementType="H"
                        id="a53"
                        x3="6.546557"
                        y3="-3.849107"
                        z3="-0.405045"/>
                  <atom elementType="H"
                        id="a54"
                        x3="8.126318"
                        y3="-3.076916"
                        z3="-0.812298"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a3 a29" order="S"/>
                  <bond atomRefs2="a3 a27" order="S"/>
                  <bond atomRefs2="a4 a30" order="S"/>
                  <bond atomRefs2="a4 a28" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a32" order="S"/>
                  <bond atomRefs2="a5 a31" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a34" order="S"/>
                  <bond atomRefs2="a6 a33" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a35" order="S"/>
                  <bond atomRefs2="a7 a36" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a37" order="S"/>
                  <bond atomRefs2="a8 a38" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a39" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a40" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a19 a23" order="S"/>
                  <bond atomRefs2="a19 a41" order="S"/>
                  <bond atomRefs2="a20 a24" order="S"/>
                  <bond atomRefs2="a20 a42" order="S"/>
                  <bond atomRefs2="a21 a25" order="S"/>
                  <bond atomRefs2="a21 a43" order="S"/>
                  <bond atomRefs2="a22 a26" order="S"/>
                  <bond atomRefs2="a22 a44" order="S"/>
                  <bond atomRefs2="a23 a27" order="S"/>
                  <bond atomRefs2="a23 a45" order="S"/>
                  <bond atomRefs2="a24 a28" order="S"/>
                  <bond atomRefs2="a24 a46" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a25 a47" order="S"/>
                  <bond atomRefs2="a26 a28" order="S"/>
                  <bond atomRefs2="a26 a48" order="S"/>
                  <bond atomRefs2="a29 a51" order="S"/>
                  <bond atomRefs2="a29 a49" order="S"/>
                  <bond atomRefs2="a29 a50" order="S"/>
                  <bond atomRefs2="a30 a52" order="S"/>
                  <bond atomRefs2="a30 a53" order="S"/>
                  <bond atomRefs2="a30 a54" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">376.2757999999997</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C26H24O4/c1-29-20-11-7-17(8-12-20)24(18-9-13-21(30-2)14-10-18)15-19-16-25(27)22-5-3-4-6-23(22)26(19)28/h7-16H,3-6H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:29,30,6,5,8,7,19,21,20,22,23,25,24,26,15,14,17,18,13,27,28,10,9,16,12,11,2,1,3,4/E:(1,2)(7,8,9,10)(11,12,13,14)(17,18)(20,21)(29,30)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.1,28.1/rA:54O1O1OOCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8s9;s1s9;s2s10;s11;s12s13;s13;s15;s16;s16;s17;s18;s17;s18;s19;s20;s21;s22;s3s23s25;s4s24s26;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s14;s15;s19;s20;s21;s22;s23;s24;s25;s26;s29;s29;s29;s30;s30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
