<?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-KIMIK2032</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000257271</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">16-Feb-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(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">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-4.46457"
                        y3="-0.64022"
                        z3="-0.49092"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-0.70655"
                        y3="2.01057"
                        z3="-1.22479"/>
                  <atom elementType="O"
                        id="a3"
                        x3="3.50199"
                        y3="2.04264"
                        z3="-2.74558"/>
                  <atom elementType="O"
                        id="a4"
                        x3="5.53618"
                        y3="1.51152"
                        z3="1.54628"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-4.65409"
                        y3="1.60985"
                        z3="-0.47116"/>
                  <atom elementType="O"
                        id="a6"
                        x3="-1.66028"
                        y3="1.7064"
                        z3="0.80654"/>
                  <atom elementType="N"
                        id="a7"
                        x3="3.49687"
                        y3="-0.42447"
                        z3="0.03387"/>
                  <atom elementType="N"
                        id="a8"
                        x3="-1.37321"
                        y3="-2.55106"
                        z3="1.84128"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.08556"
                        y3="-1.37208"
                        z3="0.34685"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.44956"
                        y3="-1.3962"
                        z3="-0.12717"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.94814"
                        y3="-0.80001"
                        z3="-1.3904"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-0.06031"
                        y3="-2.10664"
                        z3="1.58085"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.2796"
                        y3="-0.95368"
                        z3="0.58625"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.56208"
                        y3="0.60705"
                        z3="-1.22199"/>
                  <atom elementType="C"
                        id="a15"
                        x3="1.09566"
                        y3="-0.79531"
                        z3="-0.14187"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-2.20347"
                        y3="-2.10166"
                        z3="0.80402"/>
                  <atom elementType="C"
                        id="a17"
                        x3="1.13219"
                        y3="-2.2876"
                        z3="2.30087"/>
                  <atom elementType="C"
                        id="a18"
                        x3="2.28596"
                        y3="-1.71342"
                        z3="1.79915"/>
                  <atom elementType="C"
                        id="a19"
                        x3="3.39059"
                        y3="0.92553"
                        z3="-0.59485"/>
                  <atom elementType="C"
                        id="a20"
                        x3="4.74898"
                        y3="-0.58789"
                        z3="0.81453"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-3.97553"
                        y3="0.63146"
                        z3="-0.67275"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-1.64207"
                        y3="1.47451"
                        z3="-0.37474"/>
                  <atom elementType="C"
                        id="a23"
                        x3="3.48384"
                        y3="0.74963"
                        z3="-2.12046"/>
                  <atom elementType="C"
                        id="a24"
                        x3="4.88251"
                        y3="0.32356"
                        z3="2.04634"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-5.85507"
                        y3="-0.76717"
                        z3="-0.0431"/>
                  <atom elementType="C"
                        id="a26"
                        x3="0.32531"
                        y3="2.87755"
                        z3="-0.63288"/>
                  <atom elementType="C"
                        id="a27"
                        x3="-6.79352"
                        y3="-0.54389"
                        z3="-1.20978"/>
                  <atom elementType="C"
                        id="a28"
                        x3="0.88639"
                        y3="3.64443"
                        z3="-1.80822"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-1.11573"
                        y3="-0.73109"
                        z3="-2.12636"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-2.71273"
                        y3="-1.46722"
                        z3="-1.84929"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-2.62632"
                        y3="1.07496"
                        z3="-2.25024"/>
                  <atom elementType="H"
                        id="a32"
                        x3="1.06551"
                        y3="-0.24398"
                        z3="-1.07966"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-3.26415"
                        y3="-2.29748"
                        z3="0.7888"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-1.66641"
                        y3="-3.04893"
                        z3="2.65656"/>
                  <atom elementType="H"
                        id="a35"
                        x3="1.14388"
                        y3="-2.85833"
                        z3="3.22498"/>
                  <atom elementType="H"
                        id="a36"
                        x3="3.21586"
                        y3="-1.85529"
                        z3="2.34363"/>
                  <atom elementType="H"
                        id="a37"
                        x3="2.43553"
                        y3="1.44661"
                        z3="-0.3277"/>
                  <atom elementType="H"
                        id="a38"
                        x3="4.20179"
                        y3="1.60414"
                        z3="-0.23632"/>
                  <atom elementType="H"
                        id="a39"
                        x3="4.85248"
                        y3="-1.65586"
                        z3="1.10884"/>
                  <atom elementType="H"
                        id="a40"
                        x3="5.6021"
                        y3="-0.37262"
                        z3="0.12265"/>
                  <atom elementType="H"
                        id="a41"
                        x3="4.37602"
                        y3="0.17551"
                        z3="-2.42212"/>
                  <atom elementType="H"
                        id="a42"
                        x3="2.57987"
                        y3="0.27642"
                        z3="-2.54779"/>
                  <atom elementType="H"
                        id="a43"
                        x3="3.90603"
                        y3="0.60632"
                        z3="2.4780"/>
                  <atom elementType="H"
                        id="a44"
                        x3="5.52075"
                        y3="-0.1285"
                        z3="2.8248"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-5.85767"
                        y3="-1.80791"
                        z3="0.32687"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-6.02439"
                        y3="-0.05256"
                        z3="0.78295"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-0.15148"
                        y3="3.51534"
                        z3="0.13155"/>
                  <atom elementType="H"
                        id="a48"
                        x3="1.06688"
                        y3="2.19753"
                        z3="-0.15958"/>
                  <atom elementType="H"
                        id="a49"
                        x3="4.3325"
                        y3="2.51344"
                        z3="-2.53763"/>
                  <atom elementType="H"
                        id="a50"
                        x3="5.65828"
                        y3="2.15806"
                        z3="2.2671"/>
                  <atom elementType="H"
                        id="a51"
                        x3="-6.77559"
                        y3="0.50722"
                        z3="-1.53752"/>
                  <atom elementType="H"
                        id="a52"
                        x3="-6.51845"
                        y3="-1.15901"
                        z3="-2.07572"/>
                  <atom elementType="H"
                        id="a53"
                        x3="-7.82953"
                        y3="-0.78458"
                        z3="-0.94316"/>
                  <atom elementType="H"
                        id="a54"
                        x3="1.61574"
                        y3="3.04293"
                        z3="-2.38268"/>
                  <atom elementType="H"
                        id="a55"
                        x3="0.09241"
                        y3="3.93009"
                        z3="-2.51255"/>
                  <atom elementType="H"
                        id="a56"
                        x3="1.39417"
                        y3="4.56009"
                        z3="-1.48717"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a25" order="S"/>
                  <bond atomRefs2="a1 a21" order="S"/>
                  <bond atomRefs2="a2 a26" order="S"/>
                  <bond atomRefs2="a2 a22" order="S"/>
                  <bond atomRefs2="a3 a23" order="S"/>
                  <bond atomRefs2="a3 a49" order="S"/>
                  <bond atomRefs2="a4 a24" order="S"/>
                  <bond atomRefs2="a4 a50" order="S"/>
                  <bond atomRefs2="a5 a21" order="S"/>
                  <bond atomRefs2="a6 a22" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a8 a34" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a30" order="S"/>
                  <bond atomRefs2="a11 a29" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a13 a18" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a14 a22" order="S"/>
                  <bond atomRefs2="a14 a21" order="S"/>
                  <bond atomRefs2="a14 a31" order="S"/>
                  <bond atomRefs2="a15 a32" order="S"/>
                  <bond atomRefs2="a16 a33" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a35" order="S"/>
                  <bond atomRefs2="a18 a36" order="S"/>
                  <bond atomRefs2="a19 a23" order="S"/>
                  <bond atomRefs2="a19 a37" order="S"/>
                  <bond atomRefs2="a19 a38" order="S"/>
                  <bond atomRefs2="a20 a24" order="S"/>
                  <bond atomRefs2="a20 a40" order="S"/>
                  <bond atomRefs2="a20 a39" order="S"/>
                  <bond atomRefs2="a23 a42" order="S"/>
                  <bond atomRefs2="a23 a41" order="S"/>
                  <bond atomRefs2="a24 a43" order="S"/>
                  <bond atomRefs2="a24 a44" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a25 a46" order="S"/>
                  <bond atomRefs2="a25 a45" order="S"/>
                  <bond atomRefs2="a26 a28" order="S"/>
                  <bond atomRefs2="a26 a48" order="S"/>
                  <bond atomRefs2="a26 a47" order="S"/>
                  <bond atomRefs2="a27 a51" order="S"/>
                  <bond atomRefs2="a27 a52" order="S"/>
                  <bond atomRefs2="a27 a53" order="S"/>
                  <bond atomRefs2="a28 a54" order="S"/>
                  <bond atomRefs2="a28 a55" order="S"/>
                  <bond atomRefs2="a28 a56" order="S"/>
               </bondArray>
               <formula concise="C20H28N2O6"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">364.2237999999997</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/C20H28N2O6/c1-3-27-19(25)17(20(26)28-4-2)11-14-13-21-18-6-5-15(12-16(14)18)22(7-9-23)8-10-24/h5-6,12-13,17,21,23-24H,3-4,7-11H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,28,25,26,18,17,19,20,23,24,11,15,16,10,13,9,14,12,21,22,8,7,3,4,5,6,1,2/E:(1,2)(3,4)(7,8)(9,10)(19,20)(23,24)(25,26)(27,28)/CRV:5.3,6.3,12.3,13.3,14.3,15.3,16.3,18.3,19.3,20.3,25.1,26.1/rA:56OOOOO1O1NNC3C3CC3C3CC3C3C3C3CCC3C3CCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s10;s8s9;s7;s11;s9s13;s8s10;s12;s13s17;s7;s7;s1s5s14;s2s6s14;s3s19;s4s20;s1;s2;s25;s26;s11;s11;s14;s15;s16;s8;s17;s18;s19;s19;s20;s20;s23;s23;s24;s24;s25;s25;s26;s26;s3;s4;s27;s27;s27;s28;s28;s28;/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-9026.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=000257271.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">000257271</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="56">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="56">16 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="56">15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="56">0 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="56">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 2 3 3 4 4 5 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 13 13 14 14 14 15 16 17 17 18 19 19 19 20 20 20 23 23 24 24 25 25 25 26 26 26 27 27 27 28 28 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="57">21 25 22 26 23 49 24 50 21 22 13 19 20 12 16 34 10 12 15 11 16 14 29 30 17 15 18 21 22 31 32 33 18 35 36 23 37 38 24 39 40 41 42 43 44 27 45 46 28 47 48 51 52 53 54 55 56</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="57">1.3745 1.4663 1.373 1.472 1.4363 0.9771 1.4452 0.976 1.2076 1.204 1.4377 1.493 1.4846 1.4103 1.4026 0.9993 1.4442 1.4363 1.4024 1.4832 1.3904 1.5444 1.1132 1.1137 1.4047 1.3989 1.4312 1.5166 1.5221 1.1315 1.0883 1.0787 1.383 1.0862 1.0869 1.5385 1.1203 1.1167 1.5382 1.1126 1.1193 1.103 1.1062 1.1044 1.1035 1.5138 1.1046 1.1053 1.5114 1.1038 1.1119 1.1012 1.0972 1.0965 1.1062 1.0991 1.0951</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="100">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="100">21 22 23 24 13 13 19 12 12 16 10 10 12 9 9 11 10 10 10 14 14 29 8 8 9 7 7 15 11 11 11 21 21 22 9 9 13 8 8 10 12 12 18 13 13 17 7 7 7 23 23 37 7 7 7 24 24 39 1 1 5 2 2 6 3 3 3 19 19 41 4 4 4 20 20 43 1 1 1 27 27 45 2 2 2 28 28 47 25 25 25 51 51 52 26 26 26 54 54 55</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="100">1 2 3 4 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="100">25 26 49 50 19 20 20 16 34 34 12 15 15 11 16 16 14 29 30 29 30 30 9 17 17 15 18 18 21 22 31 22 31 31 13 32 32 10 33 33 18 35 35 17 36 36 23 37 38 37 38 38 24 39 40 39 40 40 5 14 14 6 14 14 19 41 42 41 42 42 20 43 44 43 44 44 27 45 46 45 46 46 28 47 48 47 48 48 51 52 53 52 53 53 54 55 56 55 56 56</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="100">117.2504 117.2991 110.6029 110.217 115.745 118.1355 112.3966 108.2723 125.5076 126.1094 106.8612 133.4704 119.6642 126.1799 107.5036 126.3062 114.0155 109.6691 109.9323 108.2364 108.5322 106.143 107.6642 130.9219 121.412 118.3546 121.1477 120.328 115.1285 109.8559 107.4714 110.6447 105.6361 107.7262 119.0061 119.0329 121.9596 109.6877 122.2988 128.0116 117.956 120.8578 121.1858 121.61 119.8432 118.5452 108.0519 112.3864 111.2574 109.9567 110.1081 105.0738 115.4108 108.8579 107.2549 110.4188 108.3544 106.0942 121.8403 111.3829 126.6679 122.858 106.8421 130.2991 109.2328 109.8361 103.138 112.3166 112.4839 109.432 104.4332 108.9469 108.6168 112.8272 111.8636 109.9094 109.8602 100.7256 108.514 113.3066 112.6832 111.0078 104.2631 108.4208 106.1688 113.9363 113.1877 110.2829 111.1048 111.7236 111.4659 107.2269 107.2949 107.8001 111.8817 111.2243 111.6162 106.5478 107.5276 107.788</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="100">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="135">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="135">25 25 21 21 21 26 26 22 22 22 49 49 49 50 50 50 19 19 20 20 13 13 13 20 20 20 13 13 13 19 19 19 16 16 34 34 12 12 34 34 12 12 15 15 10 10 15 15 10 10 12 12 9 9 9 16 16 16 9 9 11 11 10 10 10 29 29 29 30 30 30 8 8 9 9 7 7 18 18 7 7 15 15 11 11 22 22 31 31 11 11 21 21 31 31 12 12 35 35 7 7 7 37 37 37 38 38 38 7 7 7 39 39 39 40 40 40 1 1 1 45 45 45 46 46 46 2 2 2 47 47 47 48 48 48</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="135">1 1 1 1 1 2 2 2 2 2 3 3 3 4 4 4 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 17 17 17 17 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 25 25 25 25 25 25 25 25 25 26 26 26 26 26 26 26 26 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="135">21 21 25 25 25 22 22 26 26 26 23 23 23 24 24 24 13 13 13 13 19 19 19 19 19 19 20 20 20 20 20 20 12 12 12 12 16 16 16 16 10 10 10 10 12 12 12 12 15 15 15 15 11 11 11 11 11 11 16 16 16 16 14 14 14 14 14 14 14 14 14 17 17 17 17 15 15 15 15 18 18 18 18 21 21 21 21 21 21 22 22 22 22 22 22 18 18 18 18 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 27 27 27 27 27 27 27 27 27 28 28 28 28 28 28 28 28 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="135">5 14 27 45 46 6 14 28 47 48 19 41 42 20 43 44 15 18 15 18 23 37 38 23 37 38 24 39 40 24 39 40 9 17 9 17 10 33 10 33 11 16 11 16 8 17 8 17 13 32 13 32 14 29 30 14 29 30 8 33 8 33 21 22 31 21 22 31 21 22 31 18 35 18 35 9 32 9 32 17 36 17 36 1 5 1 5 1 5 2 6 2 6 2 6 13 36 13 36 3 41 42 3 41 42 3 41 42 4 43 44 4 43 44 4 43 44 51 52 53 51 52 53 51 52 53 54 55 56 54 55 56 54 55 56</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="135">0.1966 -176.2472 78.0307 -162.196 -45.5669 1.4614 -178.8449 -162.0918 -40.363 78.1261 68.0388 -55.5611 -172.1366 179.584 58.7937 -60.9132 42.106 -142.6128 179.63 -5.0888 -107.3662 14.1327 131.6509 112.7297 -125.7713 -8.2531 -74.0849 50.6944 165.0775 64.7771 -170.4436 -56.0605 -0.3472 -179.8507 -176.7052 3.7913 0.911 -178.6217 177.2412 -2.2914 -178.0309 0.8609 2.7481 -178.3601 -0.3134 179.247 179.036 -1.4036 179.357 -1.0738 0.215 179.7842 -96.5569 24.9825 141.3226 84.7547 -153.706 -37.3658 -1.0983 178.4003 177.7917 -2.7098 -78.738 46.9538 163.8923 158.9332 -75.375 41.5635 44.1491 169.8409 -73.2206 -179.337 0.4378 1.2174 -179.0078 176.4045 -3.1515 1.0832 -178.4727 -176.4712 3.0653 -1.2825 178.254 -3.0224 -179.2557 -128.306 55.4607 115.3783 -60.855 84.8329 -95.5045 -146.9581 32.7046 -31.946 147.7166 0.111 -179.4314 -179.6631 0.7946 -175.006 -52.8863 71.1071 62.0032 -175.8771 -51.8837 -53.3106 68.8091 -167.1975 -90.1371 28.0335 152.575 145.898 -95.9315 28.6101 30.102 148.2726 -87.1859 -69.2192 50.4833 171.1647 178.9994 -61.2981 59.3833 51.9048 171.6073 -67.7113 -79.835 39.1931 159.6179 162.1589 -78.813 41.6118 35.0921 154.1202 -85.455</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="135">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">336</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">56</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</scalar>
                     <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                     <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l302.basis" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 25200 NPrTT= 127932 LenC2= 20903 LenP2D= 63122.</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= 336 RedAO= T EigKep= 3.13D-04 NBF= 336</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 336 1.00D-06 EigRej= -1.00D+00 NBFU= 336</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 18 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="162">0.00111 0.00227 0.00275 0.00300 0.00469 0.00584 0.00633 0.00691 0.00755 0.00812 0.00842 0.01002 0.01157 0.01210 0.01412 0.01536 0.01606 0.01735 0.01764 0.01795 0.01919 0.01945 0.01986 0.02014 0.02075 0.02114 0.02152 0.02238 0.02401 0.02960 0.03619 0.03725 0.04005 0.04381 0.04501 0.04565 0.05010 0.05094 0.05243 0.05312 0.05418 0.05490 0.05532 0.05539 0.05564 0.05578 0.05663 0.05678 0.05749 0.05810 0.05855 0.05885 0.06501 0.08019 0.09520 0.09546 0.09930 0.10838 0.11227 0.11604 0.11666 0.13047 0.13069 0.13485 0.13624 0.13761 0.13818 0.14125 0.15646 0.15865 0.15945 0.15997 0.16000 0.16001 0.16002 0.16008 0.16017 0.16029 0.16064 0.16119 0.16167 0.18622 0.21468 0.21861 0.21945 0.22072 0.22184 0.22327 0.22407 0.22748 0.22935 0.23179 0.23804 0.24082 0.24602 0.24630 0.24790 0.24951 0.25079 0.25179 0.25277 0.27197 0.27944 0.28672 0.28801 0.29930 0.30342 0.30482 0.30916 0.31240 0.31626 0.31722 0.31980 0.32066 0.32200 0.32264 0.32391 0.32636 0.32773 0.32990 0.33034 0.33135 0.33189 0.33213 0.33258 0.33305 0.33347 0.33474 0.33569 0.33858 0.33988 0.34068 0.34248 0.34741 0.34920 0.35091 0.35181 0.35306 0.35655 0.36198 0.36302 0.37312 0.38932 0.39086 0.39541 0.40683 0.41847 0.42297 0.43371 0.43864 0.44960 0.45909 0.46219 0.47811 0.48562 0.50080 0.51672 0.52061 0.54783 0.70176 1.01374 1.03497</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.41898680D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
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                  <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">0.000086 0.000017 0.008880 0.001076</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-2.481021e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="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 1 2 2 3 3 4 4 5 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 13 13 14 14 14 15 16 17 17 18 19 19 19 20 20 20 23 23 24 24 25 25 25 26 26 26 27 27 27 28 28 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="57">21 25 22 26 23 49 24 50 21 22 13 19 20 12 16 34 10 12 15 11 16 14 29 30 17 15 18 21 22 31 32 33 18 35 36 23 37 38 24 39 40 41 42 43 44 27 45 46 28 47 48 51 52 53 54 55 56</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="57">1.399 1.4978 1.4006 1.4961 1.4749 0.9909 1.4763 0.989 1.2496 1.2462 1.4182 1.4702 1.4666 1.4031 1.399 1.0167 1.4564 1.4365 1.4183 1.5089 1.3975 1.5708 1.106 1.1036 1.4078 1.4233 1.4418 1.5305 1.5304 1.1091 1.0942 1.0875 1.4067 1.096 1.0934 1.549 1.1062 1.1059 1.5408 1.1059 1.1065 1.1107 1.1011 1.1084 1.1121 1.531 1.1022 1.1039 1.5256 1.1053 1.106 1.1027 1.1038 1.1059 1.1043 1.1038 1.1063</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="57">-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="100">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="100">21 22 23 24 13 13 19 12 12 16 10 10 12 9 9 11 10 10 10 14 14 29 8 8 9 7 7 15 11 11 11 21 21 22 9 9 13 8 8 10 12 12 18 13 13 17 7 7 7 23 23 37 7 7 7 24 24 39 1 1 5 2 2 6 3 3 3 19 19 41 4 4 4 20 20 43 1 1 1 27 27 45 2 2 2 28 28 47 25 25 25 51 51 52 26 26 26 54 54 55</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="100">1 2 3 4 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="100">25 26 49 50 19 20 20 16 34 34 12 15 15 11 16 16 14 29 30 29 30 30 9 17 17 15 18 18 21 22 31 22 31 31 13 32 32 10 33 33 18 35 35 17 36 36 23 37 38 37 38 38 24 39 40 39 40 40 5 14 14 6 14 14 19 41 42 41 42 42 20 43 44 43 44 44 27 45 46 45 46 46 28 47 48 47 48 48 51 52 53 52 53 53 54 55 56 55 56 56</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="100">115.8232 115.9193 108.9182 109.8455 120.7974 121.451 117.297 108.9812 125.5335 125.483 107.2856 132.9951 119.7021 126.6393 106.5285 126.7996 116.6902 109.43 110.3012 106.3754 106.5396 107.0289 107.3637 131.3191 121.3093 121.0946 120.2667 118.6387 116.1973 111.2209 106.3879 110.5521 105.2937 106.4678 119.9427 119.1242 120.9229 109.839 121.5517 128.6086 118.358 121.7577 119.8826 122.0481 120.1805 117.7681 113.6025 110.1459 108.0548 108.5053 109.8359 106.4573 114.9649 110.0646 108.8513 109.2058 106.9687 106.4005 122.9447 112.1086 124.7948 123.7115 108.7789 127.4612 111.1491 111.0875 104.7219 110.3076 111.1086 108.3108 106.3915 111.1161 110.2645 110.2377 109.5632 109.2308 110.7737 103.5759 108.3633 112.0281 111.4315 110.3417 106.8962 107.9245 108.1633 112.7633 112.9344 107.9566 110.721 110.974 109.7079 109.0457 108.0995 108.2109 111.5444 110.6806 109.4895 108.6295 108.2613 108.1414</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="100">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-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 =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="134">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="134">25 25 21 21 21 26 26 22 22 22 49 49 49 50 50 50 19 19 20 20 13 13 13 20 20 20 13 13 13 19 19 19 16 16 34 34 12 12 34 34 12 12 15 15 10 10 15 15 10 10 12 12 9 9 9 16 16 16 9 9 11 11 10 10 10 29 29 29 30 30 30 8 8 9 9 7 7 18 18 7 7 15 15 11 11 22 22 31 31 11 11 21 21 31 31 12 12 35 35 7 7 7 37 37 37 38 38 38 7 7 7 39 39 39 40 40 40 1 1 1 45 45 45 46 46 46 2 2 2 47 47 47 48 48</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="134">1 1 1 1 1 2 2 2 2 2 3 3 3 4 4 4 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 17 17 17 17 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 25 25 25 25 25 25 25 25 25 26 26 26 26 26 26 26 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="134">21 21 25 25 25 22 22 26 26 26 23 23 23 24 24 24 13 13 13 13 19 19 19 19 19 19 20 20 20 20 20 20 12 12 12 12 16 16 16 16 10 10 10 10 12 12 12 12 15 15 15 15 11 11 11 11 11 11 16 16 16 16 14 14 14 14 14 14 14 14 14 17 17 17 17 15 15 15 15 18 18 18 18 21 21 21 21 21 21 22 22 22 22 22 22 18 18 18 18 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 27 27 27 27 27 27 27 27 27 28 28 28 28 28 28 28 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="134">5 14 27 45 46 6 14 28 47 48 19 41 42 20 43 44 15 18 15 18 23 37 38 23 37 38 24 39 40 24 39 40 9 17 9 17 10 33 10 33 11 16 11 16 8 17 8 17 13 32 13 32 14 29 30 14 29 30 8 33 8 33 21 22 31 21 22 31 21 22 31 18 35 18 35 9 32 9 32 17 36 17 36 1 5 1 5 1 5 2 6 2 6 2 6 13 36 13 36 3 41 42 3 41 42 3 41 42 4 43 44 4 43 44 4 43 44 51 52 53 51 52 53 51 52 53 54 55 56 54 55 56 54 55</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="134">1.1531 -174.5599 84.9531 -154.7638 -37.5729 0.0831 -177.5548 178.8669 -59.5817 56.9784 63.6816 -59.549 -176.2589 167.1589 47.1507 -74.1121 13.143 -166.8373 -174.8038 5.2159 -89.6523 32.3014 148.2127 97.9747 -140.0716 -24.1604 -84.9649 38.8395 155.0926 87.3552 -148.8405 -32.5874 0.4363 -178.5178 -179.0373 2.0086 -0.2531 -179.9806 179.2208 -0.5067 -177.7294 0.2986 0.7056 178.7336 -0.4507 178.6299 -179.133 -0.0523 -178.443 0.4072 -0.1634 178.6869 -97.422 23.3715 140.8618 84.9391 -154.2674 -36.777 -0.0335 179.6693 177.9903 -2.3069 -71.6513 55.9925 171.5342 165.9507 -66.4054 49.1362 52.0174 179.6612 -64.7972 179.1613 -1.3203 0.3296 179.848 -179.8851 1.2858 0.0955 -178.7336 -179.8264 0.8557 0.1928 -179.1251 -19.1337 165.2473 -147.1065 37.2746 98.2871 -77.3319 84.7617 -92.7629 -144.595 37.8804 -30.7305 151.7449 -0.4019 178.9317 -179.9296 -0.596 175.0027 -61.3208 58.8081 52.1425 175.8191 -64.052 -63.8546 59.8219 179.9508 -72.8834 47.6923 167.9285 162.8585 -76.5657 43.6704 48.0937 168.6694 -71.0944 -65.5321 55.7105 175.2374 179.3613 -59.3962 60.1307 55.1903 176.4328 -64.0402 -61.9534 59.1195 178.2389 179.6043 -59.3228 59.7966 56.881 177.9539</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="134">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="-4.464573"
                                 y3="-0.640216"
                                 z3="-0.490917">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.706545"
                                 y3="2.010573"
                                 z3="-1.22479">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="3.501985"
                                 y3="2.042639"
                                 z3="-2.745577">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="5.536177"
                                 y3="1.511518"
                                 z3="1.546279">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-4.654089"
                                 y3="1.609845"
                                 z3="-0.471159">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-1.660278"
                                 y3="1.706402"
                                 z3="0.80654">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="3.496866"
                                 y3="-0.424471"
                                 z3="0.033873">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="-1.373207"
                                 y3="-2.551064"
                                 z3="1.841281">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.085561"
                                 y3="-1.372076"
                                 z3="0.346848">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.449562"
                                 y3="-1.396197"
                                 z3="-0.127172">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.948142"
                                 y3="-0.800013"
                                 z3="-1.390402">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.060305"
                                 y3="-2.106638"
                                 z3="1.580853">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.279599"
                                 y3="-0.953683"
                                 z3="0.586248">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.562083"
                                 y3="0.607046"
                                 z3="-1.221989">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.09566"
                                 y3="-0.795314"
                                 z3="-0.141868">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.203473"
                                 y3="-2.101657"
                                 z3="0.804024">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="1.132187"
                                 y3="-2.287595"
                                 z3="2.300874">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="2.285957"
                                 y3="-1.713423"
                                 z3="1.799149">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="3.390586"
                                 y3="0.925529"
                                 z3="-0.59485">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="4.748983"
                                 y3="-0.587891"
                                 z3="0.814531">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-3.975534"
                                 y3="0.631457"
                                 z3="-0.672752">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-1.642066"
                                 y3="1.474508"
                                 z3="-0.374736">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="3.483839"
                                 y3="0.749629"
                                 z3="-2.120463">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="4.882507"
                                 y3="0.323564"
                                 z3="2.046339">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-5.855066"
                                 y3="-0.767168"
                                 z3="-0.043103">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="0.325313"
                                 y3="2.877552"
                                 z3="-0.632879">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-6.793519"
                                 y3="-0.543885"
                                 z3="-1.209776">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="0.886394"
                                 y3="3.644432"
                                 z3="-1.808222">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-1.115726"
                                 y3="-0.731092"
                                 z3="-2.126357">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-2.712726"
                                 y3="-1.467219"
                                 z3="-1.849293">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-2.626321"
                                 y3="1.074964"
                                 z3="-2.250239">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="1.065508"
                                 y3="-0.243976"
                                 z3="-1.079658">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-3.264151"
                                 y3="-2.29748"
                                 z3="0.788799">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-1.666408"
                                 y3="-3.048932"
                                 z3="2.656559">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="1.143882"
                                 y3="-2.858333"
                                 z3="3.224982">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="3.215861"
                                 y3="-1.855285"
                                 z3="2.343625">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="2.435534"
                                 y3="1.446613"
                                 z3="-0.327704">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="4.201795"
                                 y3="1.604141"
                                 z3="-0.236324">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="4.852484"
                                 y3="-1.655859"
                                 z3="1.108836">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="5.602095"
                                 y3="-0.372618"
                                 z3="0.12265">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="4.37602"
                                 y3="0.175514"
                                 z3="-2.422119">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="2.579866"
                                 y3="0.27642"
                                 z3="-2.547786">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="3.906025"
                                 y3="0.60632"
                                 z3="2.477999">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="5.52075"
                                 y3="-0.128503"
                                 z3="2.824798">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-5.857671"
                                 y3="-1.807914"
                                 z3="0.326867">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-6.024394"
                                 y3="-0.052556"
                                 z3="0.782946">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-0.15148"
                                 y3="3.515335"
                                 z3="0.131546">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="1.066878"
                                 y3="2.197529"
                                 z3="-0.159576">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="4.332499"
                                 y3="2.513435"
                                 z3="-2.537633">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="5.658277"
                                 y3="2.158055"
                                 z3="2.267096">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-6.775585"
                                 y3="0.507223"
                                 z3="-1.537521">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-6.518453"
                                 y3="-1.159011"
                                 z3="-2.075716">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="-7.829528"
                                 y3="-0.784581"
                                 z3="-0.943157">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="1.615742"
                                 y3="3.04293"
                                 z3="-2.382681">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="0.092408"
                                 y3="3.930087"
                                 z3="-2.51255">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="1.394166"
                                 y3="4.56009"
                                 z3="-1.487172">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a25" order="S"/>
                           <bond atomRefs2="a1 a21" order="S"/>
                           <bond atomRefs2="a2 a26" order="S"/>
                           <bond atomRefs2="a2 a22" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a3 a49" order="S"/>
                           <bond atomRefs2="a4 a24" order="S"/>
                           <bond atomRefs2="a4 a50" order="S"/>
                           <bond atomRefs2="a5 a21" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a8 a34" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a30" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a14 a22" order="S"/>
                           <bond atomRefs2="a14 a21" order="S"/>
                           <bond atomRefs2="a14 a31" order="S"/>
                           <bond atomRefs2="a15 a32" order="S"/>
                           <bond atomRefs2="a16 a33" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a35" order="S"/>
                           <bond atomRefs2="a18 a36" order="S"/>
                           <bond atomRefs2="a19 a23" order="S"/>
                           <bond atomRefs2="a19 a37" order="S"/>
                           <bond atomRefs2="a19 a38" order="S"/>
                           <bond atomRefs2="a20 a24" order="S"/>
                           <bond atomRefs2="a20 a40" order="S"/>
                           <bond atomRefs2="a20 a39" order="S"/>
                           <bond atomRefs2="a23 a42" order="S"/>
                           <bond atomRefs2="a23 a41" order="S"/>
                           <bond atomRefs2="a24 a43" order="S"/>
                           <bond atomRefs2="a24 a44" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a25 a46" order="S"/>
                           <bond atomRefs2="a25 a45" order="S"/>
                           <bond atomRefs2="a26 a28" order="S"/>
                           <bond atomRefs2="a26 a48" order="S"/>
                           <bond atomRefs2="a26 a47" order="S"/>
                           <bond atomRefs2="a27 a51" order="S"/>
                           <bond atomRefs2="a27 a52" order="S"/>
                           <bond atomRefs2="a27 a53" order="S"/>
                           <bond atomRefs2="a28 a54" order="S"/>
                           <bond atomRefs2="a28 a55" order="S"/>
                           <bond atomRefs2="a28 a56" order="S"/>
                        </bondArray>
                        <formula concise="C20H28N2O6"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">364.2237999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C20H28N2O6/c1-3-27-19(25)17(20(26)28-4-2)11-14-13-21-18-6-5-15(12-16(14)18)22(7-9-23)8-10-24/h5-6,12-13,17,21,23-24H,3-4,7-11H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,28,25,26,18,17,19,20,23,24,11,15,16,10,13,9,14,12,21,22,8,7,3,4,5,6,1,2/E:(1,2)(3,4)(7,8)(9,10)(19,20)(23,24)(25,26)(27,28)/CRV:5.3,6.3,12.3,13.3,14.3,15.3,16.3,18.3,19.3,20.3,25.1,26.1/rA:56OOOOO1O1NNC3C3CC3C3CC3C3C3C3CCC3C3CCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s10;s8s9;s7;s11;s9s13;s8s10;s12;s13s17;s7;s7;s1s5s14;s2s6s14;s3s19;s4s20;s1;s2;s25;s26;s11;s11;s14;s15;s16;s8;s17;s18;s19;s19;s20;s20;s23;s23;s24;s24;s25;s25;s26;s26;s3;s4;s27;s27;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2916279 0.1040435 0.0851032</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="100">-18.74944 -14.02905 -14.00169 -10.02272 -10.01586 -9.95597 -9.94861 -9.93761 -9.93406 -9.92800 -9.92545 -9.92491 -9.92031 -9.91549 -9.91377 -9.89997 -9.89560 -9.88989 -9.88902 -9.88798 -9.88285 -9.88039 -9.86473 -1.02685 -1.01640 -0.94639 -0.94332 -0.93609 -0.93517 -0.88292 -0.84891 -0.75746 -0.75090 -0.70994 -0.70115 -0.68967 -0.67989 -0.67081 -0.64812 -0.63080 -0.61026 -0.59961 -0.57387 -0.56680 -0.56302 -0.54164 -0.51831 -0.50940 -0.49708 -0.48713 -0.48492 -0.47891 -0.46455 -0.46065 -0.44753 -0.43723 -0.43187 -0.42624 -0.41983 -0.41300 -0.40432 -0.40101 -0.39887 -0.39331 -0.39054 -0.38422 -0.38104 -0.37564 -0.36653 -0.35969 -0.35878 -0.35508 -0.34937 -0.34835 -0.34702 -0.33707 -0.33579 -0.33199 -0.32934 -0.32368 -0.32301 -0.31316 -0.30517 -0.30105 -0.29334 -0.29119 -0.28719 -0.28600 -0.28261 -0.26655 -0.25603 -0.24418 -0.23750 -0.22892 -0.22510 -0.22228 -0.21929 -0.20816 -0.17040 -0.14751</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="231">-0.03554 -0.03314 -0.02401 0.00700 0.03100 0.03221 0.04242 0.05849 0.06064 0.07611 0.07888 0.08704 0.09000 0.09289 0.09957 0.10445 0.10874 0.11258 0.12056 0.12489 0.12930 0.13268 0.13560 0.13805 0.14130 0.14804 0.14940 0.15119 0.15785 0.16098 0.16528 0.16676 0.17444 0.17591 0.17679 0.18068 0.18763 0.18818 0.18992 0.20016 0.20153 0.20248 0.20653 0.21109 0.21540 0.21740 0.22280 0.22382 0.23055 0.23462 0.23952 0.24712 0.25018 0.25324 0.25933 0.26720 0.26882 0.27469 0.27931 0.28576 0.28636 0.29422 0.29580 0.29840 0.30087 0.30980 0.31273 0.32054 0.32711 0.33195 0.33761 0.34489 0.34797 0.35172 0.35516 0.35790 0.36485 0.37118 0.37350 0.38200 0.38504 0.38821 0.39371 0.40214 0.40850 0.41281 0.41528 0.41954 0.42645 0.42937 0.43407 0.43807 0.44620 0.44961 0.45958 0.46094 0.47081 0.47947 0.48227 0.48629 0.49963 0.50876 0.51529 0.52495 0.52589 0.53718 0.54094 0.54761 0.55684 0.55791 0.56907 0.58071 0.59268 0.60197 0.61032 0.62032 0.62784 0.62948 0.64040 0.64773 0.66179 0.67358 0.69080 0.70497 0.71450 0.73212 0.74174 0.75371 0.77314 0.77932 0.78664 0.79081 0.80183 0.81222 0.81542 0.83348 0.84183 0.84397 0.85657 0.86291 0.86917 0.87599 0.88337 0.88908 0.90168 0.90435 0.91506 0.91743 0.93369 0.93984 0.94376 0.96366 0.97027 0.97339 0.98882 0.99121 1.00163 1.01158 1.01483 1.02358 1.03641 1.04089 1.05865 1.06459 1.08250 1.08638 1.08674 1.10052 1.10538 1.10910 1.11933 1.12954 1.14556 1.14993 1.16117 1.17141 1.17952 1.18271 1.20633 1.21479 1.22952 1.25623 1.27040 1.28991 1.30847 1.31754 1.32898 1.34055 1.35218 1.41327 1.42817 1.45044 1.47775 1.49460 1.51376 1.56863 1.64781 1.66991 1.69708 1.71312 1.75347 1.77849 1.82880 22.32667 22.42644 22.48208 22.48784 22.50908 22.52741 22.53715 22.55973 22.60486 22.61478 22.62191 22.62871 22.63992 22.66583 22.67768 22.68575 22.70242 22.77452 22.79170 22.85309 31.51300 31.60293 41.48065 41.49549 41.52574 41.54438 41.56589 41.60032</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="336">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</array>
                     <array dataType="xsd:string"
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                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">27  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">28  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">34  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">35  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">36  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">37  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">38  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">39  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">40  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">41  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">42  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">43  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">44  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">45  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">46  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">47  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">48  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">49  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">50  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">51  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">52  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">53  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">54  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">55  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">56  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                     </list>
                  </module>
                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">1.8449 -2.3518 2.7708</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">4.0758</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-135.2572 -163.0258 -156.7904</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">24.7388 12.5231 -5.6173</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">16.4340 -11.3347 -5.0993 24.7388 12.5231 -5.6173</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">0.2693 -22.2125 86.8715 40.1570 -61.4129 54.6325 22.1037 -46.9840 49.8199 27.6155</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-10288.7215 -2852.9402 -2011.5586 146.2956 -323.9906 -195.8878 558.6689 -339.8555 623.2410 -2316.6442 -1963.7119 -730.2299 215.6322 -164.5671 -62.4528</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
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                                 id="a1"
                                 x3="-4.593094"
                                 y3="-0.694823"
                                 z3="-0.607601">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.92539"
                                 y3="2.307806"
                                 z3="-1.275695">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="3.481257"
                                 y3="1.52925"
                                 z3="-3.114955">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="5.388554"
                                 y3="1.678674"
                                 z3="1.759605">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-4.645288"
                                 y3="1.549106"
                                 z3="0.010642">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-1.708807"
                                 y3="1.820895"
                                 z3="0.869341">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="3.556912"
                                 y3="-0.2434"
                                 z3="0.258289">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="-1.270593"
                                 y3="-2.77753"
                                 z3="1.692626">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.030305"
                                 y3="-1.378891"
                                 z3="0.373331">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.391188"
                                 y3="-1.417386"
                                 z3="-0.143897">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.909622"
                                 y3="-0.704231"
                                 z3="-1.368413">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.01573"
                                 y3="-2.244884"
                                 z3="1.518464">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.365729"
                                 y3="-0.900105"
                                 z3="0.659806">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.645149"
                                 y3="0.663094"
                                 z3="-1.130087">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.14716"
                                 y3="-0.711844"
                                 z3="-0.051072">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.109022"
                                 y3="-2.279433"
                                 z3="0.689505">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="1.211022"
                                 y3="-2.449148"
                                 z3="2.233624">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="2.369536"
                                 y3="-1.776364"
                                 z3="1.804731">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="3.517518"
                                 y3="0.86049"
                                 z3="-0.711889">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="4.839932"
                                 y3="-0.517089"
                                 z3="0.914009">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-4.032283"
                                 y3="0.581292"
                                 z3="-0.48846">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-1.755566"
                                 y3="1.644369"
                                 z3="-0.363367">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="3.646002"
                                 y3="0.396971"
                                 z3="-2.184353">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="5.102224"
                                 y3="0.297459"
                                 z3="2.195298">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-6.002445"
                                 y3="-0.836211"
                                 z3="-0.120505">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="0.056407"
                                 y3="3.270566"
                                 z3="-0.686156">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-6.997262"
                                 y3="-0.432173"
                                 z3="-1.211833">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="0.86317"
                                 y3="3.84688"
                                 z3="-1.845634">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-1.068127"
                                 y3="-0.490362"
                                 z3="-2.053479">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-2.616832"
                                 y3="-1.349989"
                                 z3="-1.916927">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-2.812225"
                                 y3="1.10743"
                                 z3="-2.132486">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="1.106379"
                                 y3="-0.071432"
                                 z3="-0.937357">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-3.157602"
                                 y3="-2.56213"
                                 z3="0.631871">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-1.550709"
                                 y3="-3.415493"
                                 z3="2.433074">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="1.253953"
                                 y3="-3.106293"
                                 z3="3.109761">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="3.288282"
                                 y3="-1.928045"
                                 z3="2.377771">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="2.574872"
                                 y3="1.429248"
                                 z3="-0.603815">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="4.3365"
                                 y3="1.561873"
                                 z3="-0.466457">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="4.925901"
                                 y3="-1.595321"
                                 z3="1.144388">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="5.659318"
                                 y3="-0.282052"
                                 z3="0.208521">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="4.619449"
                                 y3="-0.11336"
                                 z3="-2.344283">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="2.839951"
                                 y3="-0.30407"
                                 z3="-2.451164">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="4.215274"
                                 y3="0.26394"
                                 z3="2.859251">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="5.978593"
                                 y3="-0.126288"
                                 z3="2.733087">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-6.08159"
                                 y3="-1.905314"
                                 z3="0.135784">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-6.121732"
                                 y3="-0.214911"
                                 z3="0.784087">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-0.512293"
                                 y3="4.042054"
                                 z3="-0.135707">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="0.681405"
                                 y3="2.722321"
                                 z3="0.043292">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="4.217958"
                                 y3="2.175442"
                                 z3="-2.968282">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="5.361581"
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                                 z3="2.537669">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-6.90758"
                                 y3="0.642237"
                                 z3="-1.443132">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-6.829665"
                                 y3="-1.01445"
                                 z3="-2.134446">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="-8.029675"
                                 y3="-0.623911"
                                 z3="-0.864887">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="1.428348"
                                 y3="3.060763"
                                 z3="-2.376668">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="0.200072"
                                 y3="4.353473"
                                 z3="-2.568097">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="1.584453"
                                 y3="4.591431"
                                 z3="-1.459321">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a25" order="S"/>
                           <bond atomRefs2="a1 a21" order="S"/>
                           <bond atomRefs2="a2 a26" order="S"/>
                           <bond atomRefs2="a2 a22" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a3 a49" order="S"/>
                           <bond atomRefs2="a4 a24" order="S"/>
                           <bond atomRefs2="a4 a50" order="S"/>
                           <bond atomRefs2="a5 a21" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a8 a34" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a30" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a14 a21" order="S"/>
                           <bond atomRefs2="a14 a22" order="S"/>
                           <bond atomRefs2="a14 a31" order="S"/>
                           <bond atomRefs2="a15 a32" order="S"/>
                           <bond atomRefs2="a16 a33" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a35" order="S"/>
                           <bond atomRefs2="a18 a36" order="S"/>
                           <bond atomRefs2="a19 a23" order="S"/>
                           <bond atomRefs2="a19 a37" order="S"/>
                           <bond atomRefs2="a19 a38" order="S"/>
                           <bond atomRefs2="a20 a24" order="S"/>
                           <bond atomRefs2="a20 a40" order="S"/>
                           <bond atomRefs2="a20 a39" order="S"/>
                           <bond atomRefs2="a23 a41" order="S"/>
                           <bond atomRefs2="a23 a42" order="S"/>
                           <bond atomRefs2="a24 a44" order="S"/>
                           <bond atomRefs2="a24 a43" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a25 a46" order="S"/>
                           <bond atomRefs2="a25 a45" order="S"/>
                           <bond atomRefs2="a26 a28" order="S"/>
                           <bond atomRefs2="a26 a48" order="S"/>
                           <bond atomRefs2="a26 a47" order="S"/>
                           <bond atomRefs2="a27 a53" order="S"/>
                           <bond atomRefs2="a27 a52" order="S"/>
                           <bond atomRefs2="a27 a51" order="S"/>
                           <bond atomRefs2="a28 a56" order="S"/>
                           <bond atomRefs2="a28 a54" order="S"/>
                           <bond atomRefs2="a28 a55" order="S"/>
                        </bondArray>
                        <formula concise="C20H28N2O6"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">364.2237999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C20H28N2O6/c1-3-27-19(25)17(20(26)28-4-2)11-14-13-21-18-6-5-15(12-16(14)18)22(7-9-23)8-10-24/h5-6,12-13,17,21,23-24H,3-4,7-11H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,28,25,26,18,17,19,20,23,24,11,15,16,10,13,9,14,12,21,22,8,7,3,4,5,6,1,2/E:(1,2)(3,4)(7,8)(9,10)(19,20)(23,24)(25,26)(27,28)/CRV:5.3,6.3,12.3,13.3,14.3,15.3,16.3,18.3,19.3,20.3,25.1,26.1/rA:56OOOOO1O1NNC3C3CC3C3CC3C3C3C3CCC3C3CCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s10;s8s9;s7;s11;s9s13;s8s10;s12;s13s17;s7;s7;s1s5s14;s2s6s14;s3s19;s4s20;s1;s2;s25;s26;s11;s11;s14;s15;s16;s8;s17;s18;s19;s19;s20;s20;s23;s23;s24;s24;s25;s25;s26;s26;s3;s4;s27;s27;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2668978 0.0991377 0.0820801</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= 318 318 318 318 318 MxSgAt= 56 MxSgA2= 56.</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">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</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">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</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">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</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">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</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">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</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">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</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">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</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">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</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">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</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">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</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">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</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">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</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">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</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">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</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">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</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">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</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">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 25200 NPrTT= 127932 LenC2= 20635 LenP2D= 61810.</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= 336 RedAO= T EigKep= 3.22D-04 NBF= 336</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 336 1.00D-06 EigRej= -1.00D+00 NBFU= 336</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 320 320 320 320 320 MxSgAt= 56 MxSgA2= 56.</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">-1337.47148649408</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1337.44894742981</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.022539064274</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1337.84948021544</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.400532785631</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1337.84374137827</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.005738837163</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1338.01053925284</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.166797874570</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1338.03736061034</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.026821357493</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1338.03828987693</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000929266594</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1338.03890108881</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000611211880</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1338.03891682395</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000015735141</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1338.03914017619</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000223352243</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1338.03914847068</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000008294488</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1338.03914217331</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000006297371</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1338.03915110478</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000008931465</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1338.03915133871</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000233932</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1338.03915134365</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004940</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1338.03915134397</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000318</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1338.03915134414</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000175</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1338.03915134417</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000031</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">-1338.03915134</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.332938253075e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-8.734128226871e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.260141136814e+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=      361382 IEndB=      361382 NGot=   939524096 MDV=   939292587</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939292587 LenY=   939179250</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">7.25845665e-01 -9.25272852e-01 1.09010552e+00</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="56">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="56">8 8 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008572354 -0.015530195 -0.002082911</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005848349 -0.001935132 -0.016290145</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005872454 0.018501572 -0.019703064</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011062471 0.015139688 -0.012938402</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.031049865 0.059620460 0.011529279</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008565609 0.006837195 0.068035562</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002369464 0.012652601 0.020341883</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009753025 0.012617107 -0.016526715</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009249192 -0.005543855 0.010077456</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000746837 -0.007094157 0.004227278</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000787381 -0.007976747 -0.017866571</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006542391 -0.002971402 0.002298090</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.019219888 -0.002785070 -0.005128885</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005271547 0.006815824 -0.015625576</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007490900 0.002069766 -0.003717277</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006537254 -0.003937891 0.005047071</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.017383731 -0.006565176 0.003828087</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.014025279 0.005976581 -0.005467880</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000824957 -0.006389490 -0.007094805</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001906966 -0.015070384 -0.006722137</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.028861459 -0.040329885 -0.010870506</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003828147 -0.005081613 -0.056299767</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006362730 0.000512305 0.001745917</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000743287 -0.003139562 0.000528276</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000236176 -0.006059617 0.007049298</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000611892 0.001016090 0.001327886</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007265320 0.005648144 -0.006536070</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009884189 0.001244972 -0.010566395</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002947289 0.001731310 0.003453644</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003747718 0.005530550 0.001557624</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001219819 -0.003140944 0.014077950</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001697957 0.001032054 -0.003394206</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004743072 -0.002172601 0.000688734</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004986824 -0.008215307 0.012921749</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001386260 -0.003190588 0.005847848</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003089697 -0.000212817 0.002725247</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010808868 -0.010475969 -0.002990615</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001590986 -0.007568157 -0.001734120</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000963371 0.004736969 -0.002226329</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004988117 0.000203152 0.008032509</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001648086 -0.006666829 0.003923665</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003657599 -0.004317128 0.004150751</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004485108 -0.006747206 0.001040240</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000522146 -0.006969449 0.003650323</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007181184 0.001556049 0.001809133</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002454605 -0.001050077 -0.000288068</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001414393 -0.000370371 0.001488041</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006060973 0.009555962 0.002713724</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008972887 0.005487786 0.002601628</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001905626 0.009492598 0.007813488</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000515934 0.001696080 0.001304030</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001998193 -0.004918799 -0.001882823</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005060848 -0.001999887 0.002801729</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000618490 0.001156634 0.002547542</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005238166 0.002362425 0.001708590</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003753631 0.005232435 0.003058999</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.068035562</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.011758771</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">-1338.07337862686</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1338.07342369687</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000045070009</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1338.07342305507</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000641796</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1338.07342400276</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000947683</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1338.07342409542</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000092666</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1338.07342412901</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000033584</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1338.07342413085</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001846</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1338.07342413092</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000063</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1338.07342413094</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000021</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">-1338.07342413</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">1.331713314135e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-8.603485714043e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.195627606961e+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=      361382 IEndB=      361382 NGot=   939524096 MDV=   939292587</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939292587 LenY=   939179250</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="336">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="336">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="336">-18.803428 -18.793233 -18.766451 -18.760708 -18.755090 -18.748102 -14.030170 -14.006229 -10.026189 -10.017238 -9.956264 -9.949463 -9.944314 -9.937727 -9.932670 -9.931373 -9.930485 -9.920025 -9.919099 -9.917698 -9.903973 -9.897291 -9.894094 -9.890516 -9.889188 -9.886853 -9.881584 -9.880937 -1.004350 -0.993450 -0.931116 -0.926507 -0.924628 -0.917807 -0.883119 -0.853609 -0.749927 -0.743137 -0.704938 -0.697568 -0.694764 -0.679994 -0.672989 -0.643451 -0.630898 -0.608271 -0.594935 -0.575341 -0.568978 -0.562082 -0.538505 -0.515663 -0.511279 -0.495852 -0.485324 -0.480617 -0.473412 -0.453473 -0.452975 -0.446923 -0.437472 -0.434396 -0.422569 -0.419719 -0.412865 -0.400429 -0.397501 -0.392901 -0.391937 -0.385053 -0.380814 -0.378293 -0.371989 -0.364121 -0.357321 -0.354530 -0.353591 -0.349893 -0.347305 -0.344757 -0.338800 -0.337550 -0.333715 -0.330582 -0.324812 -0.321611 -0.313063 -0.308423 -0.301340 -0.294016 -0.291629 -0.289760 -0.287463 -0.282144 -0.275683 -0.254106 -0.244442 -0.235542 -0.228853 -0.226422 -0.221203 -0.213960 -0.212448 -0.168976 -0.142948 -0.044083 -0.035898 -0.032282 0.012033 0.029107 0.030510 0.034381 0.047221 0.057367 0.069680 0.072627 0.083598 0.086695 0.088798 0.100869 0.101799 0.103653 0.114714 0.119305 0.124563 0.127189 0.131251 0.135046 0.137817 0.141401 0.145245 0.147603 0.150665 0.154510 0.156651 0.158258 0.162677 0.164428 0.168765 0.168946 0.174175 0.176782 0.179081 0.181823 0.183491 0.192382 0.193788 0.196802 0.199072 0.202234 0.205438 0.212116 0.217218 0.221319 0.224032 0.227383 0.236201 0.244009 0.250008 0.255650 0.257840 0.266169 0.267835 0.274195 0.276010 0.282020 0.284948 0.287067 0.293239 0.295563 0.299081 0.309484 0.314702 0.317339 0.320736 0.327714 0.331047 0.339202 0.340896 0.342030 0.347017 0.354994 0.359286 0.366071 0.368527 0.371976 0.379718 0.386969 0.392049 0.392666 0.398532 0.406438 0.407250 0.415315 0.421173 0.424180 0.431244 0.440862 0.443372 0.450416 0.452175 0.456383 0.462612 0.471610 0.477724 0.482162 0.491816 0.497931 0.506508 0.513159 0.516693 0.531739 0.533210 0.538522 0.544151 0.551249 0.568745 0.572835 0.584405 0.598720 0.602070 0.611684 0.624836 0.630643 0.644098 0.650452 0.665397 0.683691 0.695072 0.715172 0.727443 0.735588 0.745939 0.747164 0.767025 0.779229 0.781472 0.798328 0.805409 0.806617 0.820136 0.834468 0.842677 0.843463 0.850337 0.858119 0.864590 0.874912 0.882627 0.899662 0.901455 0.904297 0.910017 0.922776 0.930297 0.932215 0.945448 0.967783 0.971324 0.977882 0.983881 0.990128 0.997068 1.005707 1.012709 1.030450 1.033203 1.044476 1.048547 1.061975 1.074675 1.081022 1.088183 1.091217 1.100339 1.115880 1.117537 1.128764 1.131490 1.140976 1.151215 1.163446 1.166873 1.182680 1.196078 1.204157 1.228655 1.247710 1.253590 1.279489 1.285598 1.295804 1.302561 1.324079 1.366009 1.401238 1.417209 1.459543 1.477084 1.496097 1.536015 1.606561 1.656485 1.667870 1.690635 1.738272 1.765229 1.808141 22.321959 22.417930 22.481402 22.486490 22.491319 22.506818 22.513885 22.553000 22.594049 22.612403 22.613696 22.623314 22.633933 22.646279 22.656473 22.682035 22.690285 22.764024 22.778346 22.841098 31.510297 31.588867 41.466728 41.475971 41.516762 41.535691 41.564358 41.587654</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="336">29.115669 29.115501 29.119359 29.119208 29.116639 29.116500 22.045337 22.047170 15.956648 15.956570 15.959653 15.960021 15.959562 15.959536 15.957651 15.957144 15.955169 15.957058 15.953590 15.955199 15.956939 15.955036 15.956794 15.952154 15.955102 15.954237 15.953025 15.956233 2.470931 2.500389 2.534912 2.806976 2.545233 2.828283 1.822591 1.827661 1.569059 1.502774 1.597967 1.534682 1.550809 1.552995 1.669360 1.645870 1.721807 1.548357 1.606027 1.566178 1.561658 1.570600 1.513375 1.511536 1.649891 1.500143 1.601650 1.346949 1.449906 1.384834 1.388934 1.406219 1.349061 1.445813 1.240358 1.401148 1.740023 1.266963 1.485767 1.653368 1.401292 1.472894 1.469867 1.868492 1.324287 1.347160 1.217059 1.429047 1.429373 1.412710 1.393343 1.364955 1.240257 1.373678 1.485926 1.441752 1.380134 1.481542 1.463896 1.447923 1.447044 1.415438 1.859227 2.053678 1.950030 1.538556 1.855857 2.327078 2.224085 1.426343 1.863706 2.159527 2.267516 2.393798 1.822626 1.357921 1.654880 2.286671 2.080722 1.644797 1.681396 1.463788 1.544250 1.489332 2.166248 1.210319 1.565578 1.753858 1.363979 1.300262 1.322778 1.423745 1.258638 1.317209 1.251972 1.275716 1.241248 1.423819 1.536125 1.633402 1.432049 1.442792 1.490034 1.440118 1.538699 1.436137 1.508171 1.427267 1.409429 1.474887 1.422964 1.210878 1.330967 1.229921 1.281693 1.492263 1.428222 1.350688 1.454088 1.379374 1.459850 1.576431 1.450142 1.577617 1.454709 1.764180 1.418338 1.451205 1.648222 1.368754 1.247441 1.490565 1.579759 1.540597 1.518508 1.569964 1.497848 1.617675 1.587674 2.002704 1.755823 1.504887 1.674719 1.798432 1.530594 1.626058 1.690225 1.802036 1.976085 1.950703 1.827629 1.685623 1.973052 1.736137 1.680091 2.042323 2.149810 1.914589 1.955761 2.213945 1.907272 1.906919 2.119525 1.859157 2.053475 1.903533 2.232338 1.984126 2.160636 2.130502 1.947370 2.013903 2.265000 2.279287 2.033278 2.028317 2.384761 2.395169 2.025720 2.097648 2.634493 2.495299 1.943153 2.135097 2.157650 1.934049 2.052775 2.519686 1.957273 2.156575 2.028446 2.412864 1.975789 2.267159 2.156547 2.592874 2.696939 2.717712 2.560629 2.361247 2.822436 2.290604 2.524252 2.374924 2.271170 2.488194 2.629276 2.407280 2.659428 2.571382 2.623429 2.663562 2.608392 2.645278 2.771596 2.996852 2.748560 3.042682 2.954114 2.807839 2.663243 2.818233 2.826530 2.805270 2.853648 2.803912 2.780371 2.780702 2.690888 2.840302 2.873852 2.993984 2.959506 2.955646 2.847340 2.887715 2.715569 2.830677 2.733558 2.739861 2.847128 2.766410 2.679072 2.564960 2.692584 2.583386 2.643301 2.697349 2.745151 2.706846 2.699088 2.741290 2.849530 2.935898 2.660418 2.844114 2.841561 3.071740 2.823252 2.844519 2.864863 2.830780 2.851963 2.847871 2.868244 3.035506 2.961475 3.061911 3.290412 3.093415 3.620710 3.167229 3.162735 4.164704 4.620533 4.451255 5.019262 5.108826 5.394174 5.402230 57.410537 57.405499 57.403434 57.406515 57.403286 57.404770 57.404375 57.408257 57.383829 57.399931 57.390491 57.403815 57.390773 57.397199 57.388102 57.398440 57.384306 57.400807 57.394251 57.385867 80.072634 80.069814 105.852791 105.852041 105.848770 105.847949 105.838919 105.839548</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.331713314135D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT18062.100S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-02-16T12:33:33.000+01:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="336">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
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                            dataType="xsd:double"
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               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
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                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">13.2645065,-4.8777211,-8.3867854,16.9751639,10.6012084,-7.35903</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C20H28N2O6)]</scalar>
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                        x3="3.55691248"
                        y3="-0.24339985"
                        z3="0.25828935"/>
                  <atom elementType="N"
                        id="a8"
                        x3="-1.27059335"
                        y3="-2.77753"
                        z3="1.69262645"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.03030487"
                        y3="-1.37889121"
                        z3="0.37333119"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.39118805"
                        y3="-1.41738621"
                        z3="-0.14389704"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.90962202"
                        y3="-0.70423122"
                        z3="-1.36841324"/>
                  <atom elementType="C"
                        id="a12"
                        x3="0.01573047"
                        y3="-2.24488442"
                        z3="1.51846436"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.36572922"
                        y3="-0.90010458"
                        z3="0.65980622"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.64514899"
                        y3="0.66309449"
                        z3="-1.13008668"/>
                  <atom elementType="C"
                        id="a15"
                        x3="1.14715967"
                        y3="-0.71184389"
                        z3="-0.05107217"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-2.10902225"
                        y3="-2.27943316"
                        z3="0.68950484"/>
                  <atom elementType="C"
                        id="a17"
                        x3="1.21102198"
                        y3="-2.44914761"
                        z3="2.23362434"/>
                  <atom elementType="C"
                        id="a18"
                        x3="2.36953617"
                        y3="-1.776364"
                        z3="1.80473055"/>
                  <atom elementType="C"
                        id="a19"
                        x3="3.51751803"
                        y3="0.8604904"
                        z3="-0.71188943"/>
                  <atom elementType="C"
                        id="a20"
                        x3="4.83993161"
                        y3="-0.51708924"
                        z3="0.91400904"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-4.03228263"
                        y3="0.58129189"
                        z3="-0.48846036"/>
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                        id="a22"
                        x3="-1.7555665"
                        y3="1.64436949"
                        z3="-0.3633667"/>
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                        id="a23"
                        x3="3.64600174"
                        y3="0.3969715"
                        z3="-2.1843533"/>
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                        id="a24"
                        x3="5.10222357"
                        y3="0.29745911"
                        z3="2.19529831"/>
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                        id="a25"
                        x3="-6.00244451"
                        y3="-0.83621083"
                        z3="-0.12050452"/>
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                        id="a26"
                        x3="0.05640674"
                        y3="3.2705663"
                        z3="-0.68615641"/>
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                        x3="-6.99726155"
                        y3="-0.43217253"
                        z3="-1.21183329"/>
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                        id="a28"
                        x3="0.86316951"
                        y3="3.84687974"
                        z3="-1.84563355"/>
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                        x3="-1.06812696"
                        y3="-0.49036151"
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                        x3="-2.61683237"
                        y3="-1.34998865"
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                        x3="-2.81222533"
                        y3="1.10743022"
                        z3="-2.13248621"/>
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                        x3="1.1063788"
                        y3="-0.07143216"
                        z3="-0.93735744"/>
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                        x3="-3.15760248"
                        y3="-2.5621295"
                        z3="0.63187082"/>
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                        y3="-3.10629344"
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                        z3="-0.60381547"/>
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                        x3="4.33650028"
                        y3="1.56187283"
                        z3="-0.4664566"/>
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                        x3="4.92590071"
                        y3="-1.59532096"
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                        x3="5.65931821"
                        y3="-0.28205187"
                        z3="0.20852058"/>
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                        y3="-0.11335988"
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                        id="a43"
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                        x3="-6.08158965"
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                        x3="-0.51229297"
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                        x3="0.68140543"
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                        z3="0.04329152"/>
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                        id="a49"
                        x3="4.21795791"
                        y3="2.17544174"
                        z3="-2.96828187"/>
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                        id="a50"
                        x3="5.36158054"
                        y3="2.28856526"
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                        id="a51"
                        x3="-6.90757955"
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                        z3="-1.44313174"/>
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                        id="a52"
                        x3="-6.82966544"
                        y3="-1.01444955"
                        z3="-2.13444644"/>
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                        id="a53"
                        x3="-8.02967477"
                        y3="-0.62391146"
                        z3="-0.86488653"/>
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                        id="a54"
                        x3="1.42834804"
                        y3="3.06076304"
                        z3="-2.37666849"/>
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                        id="a55"
                        x3="0.20007172"
                        y3="4.35347344"
                        z3="-2.56809651"/>
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                        id="a56"
                        x3="1.58445293"
                        y3="4.59143062"
                        z3="-1.4593208"/>
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               <bondArray>
                  <bond atomRefs2="a1 a25" order="S"/>
                  <bond atomRefs2="a1 a21" order="S"/>
                  <bond atomRefs2="a2 a26" order="S"/>
                  <bond atomRefs2="a2 a22" order="S"/>
                  <bond atomRefs2="a3 a23" order="S"/>
                  <bond atomRefs2="a3 a49" order="S"/>
                  <bond atomRefs2="a4 a24" order="S"/>
                  <bond atomRefs2="a4 a50" order="S"/>
                  <bond atomRefs2="a5 a21" order="S"/>
                  <bond atomRefs2="a6 a22" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a8 a34" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a29" order="S"/>
                  <bond atomRefs2="a11 a30" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a13 a18" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a14 a21" order="S"/>
                  <bond atomRefs2="a14 a22" order="S"/>
                  <bond atomRefs2="a14 a31" order="S"/>
                  <bond atomRefs2="a15 a32" order="S"/>
                  <bond atomRefs2="a16 a33" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a35" order="S"/>
                  <bond atomRefs2="a18 a36" order="S"/>
                  <bond atomRefs2="a19 a23" order="S"/>
                  <bond atomRefs2="a19 a37" order="S"/>
                  <bond atomRefs2="a19 a38" order="S"/>
                  <bond atomRefs2="a20 a24" order="S"/>
                  <bond atomRefs2="a20 a40" order="S"/>
                  <bond atomRefs2="a20 a39" order="S"/>
                  <bond atomRefs2="a23 a41" order="S"/>
                  <bond atomRefs2="a23 a42" order="S"/>
                  <bond atomRefs2="a24 a44" order="S"/>
                  <bond atomRefs2="a24 a43" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a25 a46" order="S"/>
                  <bond atomRefs2="a25 a45" order="S"/>
                  <bond atomRefs2="a26 a28" order="S"/>
                  <bond atomRefs2="a26 a48" order="S"/>
                  <bond atomRefs2="a26 a47" order="S"/>
                  <bond atomRefs2="a27 a53" order="S"/>
                  <bond atomRefs2="a27 a52" order="S"/>
                  <bond atomRefs2="a27 a51" order="S"/>
                  <bond atomRefs2="a28 a56" order="S"/>
                  <bond atomRefs2="a28 a54" order="S"/>
                  <bond atomRefs2="a28 a55" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">364.2237999999997</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C20H28N2O6/c1-3-27-19(25)17(20(26)28-4-2)11-14-13-21-18-6-5-15(12-16(14)18)22(7-9-23)8-10-24/h5-6,12-13,17,21,23-24H,3-4,7-11H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,28,25,26,18,17,19,20,23,24,11,15,16,10,13,9,14,12,21,22,8,7,3,4,5,6,1,2/E:(1,2)(3,4)(7,8)(9,10)(19,20)(23,24)(25,26)(27,28)/CRV:5.3,6.3,12.3,13.3,14.3,15.3,16.3,18.3,19.3,20.3,25.1,26.1/rA:56OOOOO1O1NNC3C3CC3C3CC3C3C3C3CCC3C3CCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s10;s8s9;s7;s11;s9s13;s8s10;s12;s13s17;s7;s7;s1s5s14;s2s6s14;s3s19;s4s20;s1;s2;s25;s26;s11;s11;s14;s15;s16;s8;s17;s18;s19;s19;s20;s20;s23;s23;s24;s24;s25;s25;s26;s26;s3;s4;s27;s27;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2032</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000257271</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">16-Feb-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">162</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C20H28N2O6)]</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">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-4.59309"
                        y3="-0.69482"
                        z3="-0.6076"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-0.92539"
                        y3="2.30781"
                        z3="-1.2757"/>
                  <atom elementType="O"
                        id="a3"
                        x3="3.48126"
                        y3="1.52925"
                        z3="-3.11496"/>
                  <atom elementType="O"
                        id="a4"
                        x3="5.38855"
                        y3="1.67867"
                        z3="1.75961"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-4.64529"
                        y3="1.54911"
                        z3="0.01064"/>
                  <atom elementType="O"
                        id="a6"
                        x3="-1.70881"
                        y3="1.8209"
                        z3="0.86934"/>
                  <atom elementType="N"
                        id="a7"
                        x3="3.55691"
                        y3="-0.2434"
                        z3="0.25829"/>
                  <atom elementType="N"
                        id="a8"
                        x3="-1.27059"
                        y3="-2.77753"
                        z3="1.69263"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.03031"
                        y3="-1.37889"
                        z3="0.37333"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.39119"
                        y3="-1.41739"
                        z3="-0.1439"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.90962"
                        y3="-0.70423"
                        z3="-1.36841"/>
                  <atom elementType="C"
                        id="a12"
                        x3="0.01573"
                        y3="-2.24488"
                        z3="1.51846"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.36573"
                        y3="-0.90011"
                        z3="0.65981"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.64515"
                        y3="0.66309"
                        z3="-1.13009"/>
                  <atom elementType="C"
                        id="a15"
                        x3="1.14716"
                        y3="-0.71184"
                        z3="-0.05107"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-2.10902"
                        y3="-2.27943"
                        z3="0.68951"/>
                  <atom elementType="C"
                        id="a17"
                        x3="1.21102"
                        y3="-2.44915"
                        z3="2.23362"/>
                  <atom elementType="C"
                        id="a18"
                        x3="2.36954"
                        y3="-1.77636"
                        z3="1.80473"/>
                  <atom elementType="C"
                        id="a19"
                        x3="3.51752"
                        y3="0.86049"
                        z3="-0.71189"/>
                  <atom elementType="C"
                        id="a20"
                        x3="4.83993"
                        y3="-0.51709"
                        z3="0.91401"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-4.03228"
                        y3="0.58129"
                        z3="-0.48846"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-1.75557"
                        y3="1.64437"
                        z3="-0.36337"/>
                  <atom elementType="C"
                        id="a23"
                        x3="3.6460"
                        y3="0.39697"
                        z3="-2.18435"/>
                  <atom elementType="C"
                        id="a24"
                        x3="5.10222"
                        y3="0.29746"
                        z3="2.1953"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-6.00244"
                        y3="-0.83621"
                        z3="-0.12051"/>
                  <atom elementType="C"
                        id="a26"
                        x3="0.05641"
                        y3="3.27057"
                        z3="-0.68616"/>
                  <atom elementType="C"
                        id="a27"
                        x3="-6.99726"
                        y3="-0.43217"
                        z3="-1.21183"/>
                  <atom elementType="C"
                        id="a28"
                        x3="0.86317"
                        y3="3.84688"
                        z3="-1.84563"/>
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                        id="a29"
                        x3="-1.06813"
                        y3="-0.49036"
                        z3="-2.05348"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-2.61683"
                        y3="-1.34999"
                        z3="-1.91693"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-2.81223"
                        y3="1.10743"
                        z3="-2.13249"/>
                  <atom elementType="H"
                        id="a32"
                        x3="1.10638"
                        y3="-0.07143"
                        z3="-0.93736"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-3.1576"
                        y3="-2.56213"
                        z3="0.63187"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-1.55071"
                        y3="-3.41549"
                        z3="2.43307"/>
                  <atom elementType="H"
                        id="a35"
                        x3="1.25395"
                        y3="-3.10629"
                        z3="3.10976"/>
                  <atom elementType="H"
                        id="a36"
                        x3="3.28828"
                        y3="-1.92805"
                        z3="2.37777"/>
                  <atom elementType="H"
                        id="a37"
                        x3="2.57487"
                        y3="1.42925"
                        z3="-0.60382"/>
                  <atom elementType="H"
                        id="a38"
                        x3="4.3365"
                        y3="1.56187"
                        z3="-0.46646"/>
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                        id="a39"
                        x3="4.9259"
                        y3="-1.59532"
                        z3="1.14439"/>
                  <atom elementType="H"
                        id="a40"
                        x3="5.65932"
                        y3="-0.28205"
                        z3="0.20852"/>
                  <atom elementType="H"
                        id="a41"
                        x3="4.61945"
                        y3="-0.11336"
                        z3="-2.34428"/>
                  <atom elementType="H"
                        id="a42"
                        x3="2.83995"
                        y3="-0.30407"
                        z3="-2.45116"/>
                  <atom elementType="H"
                        id="a43"
                        x3="4.21527"
                        y3="0.26394"
                        z3="2.85925"/>
                  <atom elementType="H"
                        id="a44"
                        x3="5.97859"
                        y3="-0.12629"
                        z3="2.73309"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-6.08159"
                        y3="-1.90531"
                        z3="0.13578"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-6.12173"
                        y3="-0.21491"
                        z3="0.78409"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-0.51229"
                        y3="4.04205"
                        z3="-0.13571"/>
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                        id="a48"
                        x3="0.68141"
                        y3="2.72232"
                        z3="0.04329"/>
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                        id="a49"
                        x3="4.21796"
                        y3="2.17544"
                        z3="-2.96828"/>
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                        id="a50"
                        x3="5.36158"
                        y3="2.28857"
                        z3="2.53767"/>
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                        id="a51"
                        x3="-6.90758"
                        y3="0.64224"
                        z3="-1.44313"/>
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                        id="a52"
                        x3="-6.82967"
                        y3="-1.01445"
                        z3="-2.13445"/>
                  <atom elementType="H"
                        id="a53"
                        x3="-8.02967"
                        y3="-0.62391"
                        z3="-0.86489"/>
                  <atom elementType="H"
                        id="a54"
                        x3="1.42835"
                        y3="3.06076"
                        z3="-2.37667"/>
                  <atom elementType="H"
                        id="a55"
                        x3="0.20007"
                        y3="4.35347"
                        z3="-2.5681"/>
                  <atom elementType="H"
                        id="a56"
                        x3="1.58445"
                        y3="4.59143"
                        z3="-1.45932"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a25" order="S"/>
                  <bond atomRefs2="a1 a21" order="S"/>
                  <bond atomRefs2="a2 a26" order="S"/>
                  <bond atomRefs2="a2 a22" order="S"/>
                  <bond atomRefs2="a3 a23" order="S"/>
                  <bond atomRefs2="a3 a49" order="S"/>
                  <bond atomRefs2="a4 a24" order="S"/>
                  <bond atomRefs2="a4 a50" order="S"/>
                  <bond atomRefs2="a5 a21" order="S"/>
                  <bond atomRefs2="a6 a22" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a8 a34" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a29" order="S"/>
                  <bond atomRefs2="a11 a30" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a13 a18" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a14 a21" order="S"/>
                  <bond atomRefs2="a14 a22" order="S"/>
                  <bond atomRefs2="a14 a31" order="S"/>
                  <bond atomRefs2="a15 a32" order="S"/>
                  <bond atomRefs2="a16 a33" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a35" order="S"/>
                  <bond atomRefs2="a18 a36" order="S"/>
                  <bond atomRefs2="a19 a23" order="S"/>
                  <bond atomRefs2="a19 a37" order="S"/>
                  <bond atomRefs2="a19 a38" order="S"/>
                  <bond atomRefs2="a20 a24" order="S"/>
                  <bond atomRefs2="a20 a40" order="S"/>
                  <bond atomRefs2="a20 a39" order="S"/>
                  <bond atomRefs2="a23 a41" order="S"/>
                  <bond atomRefs2="a23 a42" order="S"/>
                  <bond atomRefs2="a24 a44" order="S"/>
                  <bond atomRefs2="a24 a43" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a25 a46" order="S"/>
                  <bond atomRefs2="a25 a45" order="S"/>
                  <bond atomRefs2="a26 a28" order="S"/>
                  <bond atomRefs2="a26 a48" order="S"/>
                  <bond atomRefs2="a26 a47" order="S"/>
                  <bond atomRefs2="a27 a53" order="S"/>
                  <bond atomRefs2="a27 a52" order="S"/>
                  <bond atomRefs2="a27 a51" order="S"/>
                  <bond atomRefs2="a28 a56" order="S"/>
                  <bond atomRefs2="a28 a54" order="S"/>
                  <bond atomRefs2="a28 a55" order="S"/>
               </bondArray>
               <formula concise="C20H28N2O6"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">364.2237999999997</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/C20H28N2O6/c1-3-27-19(25)17(20(26)28-4-2)11-14-13-21-18-6-5-15(12-16(14)18)22(7-9-23)8-10-24/h5-6,12-13,17,21,23-24H,3-4,7-11H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,28,25,26,18,17,19,20,23,24,11,15,16,10,13,9,14,12,21,22,8,7,3,4,5,6,1,2/E:(1,2)(3,4)(7,8)(9,10)(19,20)(23,24)(25,26)(27,28)/CRV:5.3,6.3,12.3,13.3,14.3,15.3,16.3,18.3,19.3,20.3,25.1,26.1/rA:56OOOOO1O1NNC3C3CC3C3CC3C3C3C3CCC3C3CCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s10;s8s9;s7;s11;s9s13;s8s10;s12;s13s17;s7;s7;s1s5s14;s2s6s14;s3s19;s4s20;s1;s2;s25;s26;s11;s11;s14;s15;s16;s8;s17;s18;s19;s19;s20;s20;s23;s23;s24;s24;s25;s25;s26;s26;s3;s4;s27;s27;s27;s28;s28;s28;/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-10194.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=000257271-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">000257271</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="56">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="56">16 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="56">15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="56">0 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="56">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000202 0.000057 0.074780 0.023101</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">-2.024669e-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">2738.0714322319</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">336</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">784</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">336</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">105</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">105</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</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">C20H28N2O6</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="4.623182"
                                 y3="-0.372396"
                                 z3="0.385313">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.840745"
                                 y3="2.483864"
                                 z3="-0.284853">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-3.311117"
                                 y3="2.833021"
                                 z3="2.174354">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-5.673769"
                                 y3="0.255641"
                                 z3="-1.723906">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="4.465892"
                                 y3="1.156249"
                                 z3="-1.363592">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="1.450105"
                                 y3="0.8959"
                                 z3="-1.884557">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-3.583948"
                                 y3="-0.508849"
                                 z3="0.362103">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="1.246975"
                                 y3="-3.393266"
                                 z3="0.006773">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.04484"
                                 y3="-1.503724"
                                 z3="0.475328">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.447798"
                                 y3="-1.24426"
                                 z3="0.767556">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.029828"
                                 y3="0.028985"
                                 z3="1.330487">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.05021"
                                 y3="-2.858495"
                                 z3="0.007404">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.39428"
                                 y3="-1.273058"
                                 z3="0.252242">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.645996"
                                 y3="1.039889"
                                 z3="0.298117">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-1.129747"
                                 y3="-0.71819"
                                 z3="0.596883">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.140525"
                                 y3="-2.420265"
                                 z3="0.467372">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-1.290948"
                                 y3="-3.428968"
                                 z3="-0.334694">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-2.446675"
                                 y3="-2.636093"
                                 z3="-0.214757">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-3.527948"
                                 y3="0.94747"
                                 z3="0.555415">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-4.901567"
                                 y3="-1.1047"
                                 z3="0.117444">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="3.969041"
                                 y3="0.622931"
                                 z3="-0.348578">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="1.624275"
                                 y3="1.430234"
                                 z3="-0.772321">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-3.485998"
                                 y3="1.374389"
                                 z3="2.043867">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-5.337335"
                                 y3="-1.135054"
                                 z3="-1.360112">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="5.986828"
                                 y3="-0.753519"
                                 z3="-0.103295">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-0.254675"
                                 y3="2.956311"
                                 z3="-1.187759">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="7.050338"
                                 y3="0.190496"
                                 z3="0.463879">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-0.98586"
                                 y3="4.074019"
                                 z3="-0.45054">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="1.243957"
                                 y3="0.582301"
                                 z3="1.877678">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="2.827309"
                                 y3="-0.203093"
                                 z3="2.057248">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="2.876244"
                                 y3="1.964875"
                                 z3="0.865161">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-1.049057"
                                 y3="0.305507"
                                 z3="0.974806">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="3.20652"
                                 y3="-2.619622"
                                 z3="0.549044">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="1.498571"
                                 y3="-4.332982"
                                 z3="-0.288794">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-1.371694"
                                 y3="-4.461011"
                                 z3="-0.694785">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-3.402904"
                                 y3="-3.083043"
                                 z3="-0.499955">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-2.640059"
                                 y3="1.365696"
                                 z3="0.045036">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-4.411713"
                                 y3="1.392937"
                                 z3="0.062035">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-4.936035"
                                 y3="-2.130981"
                                 z3="0.528064">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-5.664982"
                                 y3="-0.522364"
                                 z3="0.667381">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-4.403541"
                                 y3="1.033385"
                                 z3="2.568697">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-2.613091"
                                 y3="0.940968"
                                 z3="2.556257">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-4.516469"
                                 y3="-1.526207"
                                 z3="-1.994001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-6.229846"
                                 y3="-1.789086"
                                 z3="-1.471772">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="6.113318"
                                 y3="-1.78582"
                                 z3="0.261787">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="5.978488"
                                 y3="-0.735148"
                                 z3="-1.206981">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="0.206557"
                                 y3="3.297449"
                                 z3="-2.13248">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-0.907131"
                                 y3="2.093655"
                                 z3="-1.418876">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-4.100157"
                                 y3="3.287415"
                                 z3="1.783526">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-5.761146"
                                 y3="0.334043"
                                 z3="-2.705892">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="6.910676"
                                 y3="1.213364"
                                 z3="0.076409">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="7.009759"
                                 y3="0.214404"
                                 z3="1.566663">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="8.056132"
                                 y3="-0.156714"
                                 z3="0.162491">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="-1.444433"
                                 y3="3.709974"
                                 z3="0.485722">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="-0.293412"
                                 y3="4.898261"
                                 z3="-0.20676">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="-1.788726"
                                 y3="4.478014"
                                 z3="-1.095549">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a25" order="S"/>
                           <bond atomRefs2="a1 a21" order="S"/>
                           <bond atomRefs2="a2 a26" order="S"/>
                           <bond atomRefs2="a2 a22" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a3 a49" order="S"/>
                           <bond atomRefs2="a4 a24" order="S"/>
                           <bond atomRefs2="a4 a50" order="S"/>
                           <bond atomRefs2="a5 a21" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a8 a34" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a30" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a14 a21" order="S"/>
                           <bond atomRefs2="a14 a22" order="S"/>
                           <bond atomRefs2="a14 a31" order="S"/>
                           <bond atomRefs2="a15 a32" order="S"/>
                           <bond atomRefs2="a16 a33" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a35" order="S"/>
                           <bond atomRefs2="a18 a36" order="S"/>
                           <bond atomRefs2="a19 a23" order="S"/>
                           <bond atomRefs2="a19 a37" order="S"/>
                           <bond atomRefs2="a19 a38" order="S"/>
                           <bond atomRefs2="a20 a24" order="S"/>
                           <bond atomRefs2="a20 a40" order="S"/>
                           <bond atomRefs2="a20 a39" order="S"/>
                           <bond atomRefs2="a23 a41" order="S"/>
                           <bond atomRefs2="a23 a42" order="S"/>
                           <bond atomRefs2="a24 a44" order="S"/>
                           <bond atomRefs2="a24 a43" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a25 a46" order="S"/>
                           <bond atomRefs2="a25 a45" order="S"/>
                           <bond atomRefs2="a26 a28" order="S"/>
                           <bond atomRefs2="a26 a48" order="S"/>
                           <bond atomRefs2="a26 a47" order="S"/>
                           <bond atomRefs2="a27 a53" order="S"/>
                           <bond atomRefs2="a27 a52" order="S"/>
                           <bond atomRefs2="a27 a51" order="S"/>
                           <bond atomRefs2="a28 a56" order="S"/>
                           <bond atomRefs2="a28 a54" order="S"/>
                           <bond atomRefs2="a28 a55" order="S"/>
                        </bondArray>
                        <formula concise="C20H28N2O6"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">364.2237999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C20H28N2O6/c1-3-27-19(25)17(20(26)28-4-2)11-14-13-21-18-6-5-15(12-16(14)18)22(7-9-23)8-10-24/h5-6,12-13,17,21,23-24H,3-4,7-11H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,28,25,26,18,17,19,20,23,24,11,15,16,10,13,9,14,12,21,22,8,7,3,4,5,6,1,2/E:(1,2)(3,4)(7,8)(9,10)(19,20)(23,24)(25,26)(27,28)/CRV:5.3,6.3,12.3,13.3,14.3,15.3,16.3,18.3,19.3,20.3,25.1,26.1/rA:56OOOOO1O1NNC3C3CC3C3CC3C3C3C3CCC3C3CCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s10;s8s9;s7;s11;s9s13;s8s10;s12;s13s17;s7;s7;s1s5s14;s2s6s14;s3s19;s4s20;s1;s2;s25;s26;s11;s11;s14;s15;s16;s8;s17;s18;s19;s19;s20;s20;s23;s23;s24;s24;s25;s25;s26;s26;s3;s4;s27;s27;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2668978 0.0991377 0.0820801</array>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 25200 NPrTT= 127932 LenC2= 20635 LenP2D= 61810.</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= 336 RedAO= T EigKep= 3.22D-04 NBF= 336</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 336 1.00D-06 EigRej= -1.00D+00 NBFU= 336</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 320 320 320 320 320 MxSgAt= 56 MxSgA2= 56.</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">-1337.50501569455</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1337.38037462206</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.124641072484</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1337.81435708227</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.433982460208</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1337.86415295010</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.049795867825</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1338.06188831136</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.197735361263</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1338.07133273827</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.009444426907</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1338.07285358589</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001520847623</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1338.07340475046</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000551164570</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1338.07342258846</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000017837996</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1338.07330883641</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000113752049</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1338.07331677230</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000007935890</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1338.07331224552</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000004526778</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1338.07331800685</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005761327</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1338.07331824148</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000234632</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1338.07331824758</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000006104</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1338.07331824795</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000371</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1338.07331824798</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000025</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1338.07331824800</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000025</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">-1338.07331825</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.331714001637e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-8.603487206961e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.195628454844e+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=      361942 IEndB=      361942 NGot=   939524096 MDV=   939292027</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939292027 LenY=   939178690</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=    56.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     57 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=111111</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= 939523196 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= 690000000 NMat= 171 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= 171 NMatS0= 171 NMatT0= 0 NMatD0= 171 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 171 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">168 vectors produced by pass 0 Test12= 2.43D-14 1.00D-09 XBig12= 5.82D+02 1.09D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 168 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">168 vectors produced by pass 1 Test12= 2.43D-14 1.00D-09 XBig12= 1.79D+02 4.06D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">168 vectors produced by pass 2 Test12= 2.43D-14 1.00D-09 XBig12= 5.89D-01 6.51D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">168 vectors produced by pass 3 Test12= 2.43D-14 1.00D-09 XBig12= 2.10D-04 9.22D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">105 vectors produced by pass 4 Test12= 2.43D-14 1.00D-09 XBig12= 2.57D-08 1.39D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">8 vectors produced by pass 5 Test12= 2.43D-14 1.00D-09 XBig12= 2.14D-12 1.50D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 2.43D-14 1.00D-09 XBig12= 1.91D-15 3.13D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 4.62D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 788 with 171 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 258.37 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">340.158 -23.939 257.371 13.479 10.424 177.571</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">552.264 -51.809 470.759 22.510 39.997 329.356</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">PT12041.300S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-02-16T13:24:00.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="105">-18.80341 -18.79323 -18.76644 -18.76069 -18.75509 -18.74810 -14.03018 -14.00621 -10.02618 -10.01724 -9.95626 -9.94945 -9.94431 -9.93772 -9.93266 -9.93136 -9.93049 -9.92002 -9.91909 -9.91769 -9.90397 -9.89728 -9.89409 -9.89051 -9.88918 -9.88684 -9.88157 -9.88093 -1.00435 -0.99345 -0.93111 -0.92650 -0.92462 -0.91781 -0.88312 -0.85360 -0.74992 -0.74314 -0.70493 -0.69757 -0.69476 -0.67999 -0.67298 -0.64345 -0.63089 -0.60827 -0.59493 -0.57534 -0.56897 -0.56208 -0.53850 -0.51566 -0.51128 -0.49585 -0.48532 -0.48062 -0.47341 -0.45348 -0.45297 -0.44692 -0.43747 -0.43439 -0.42256 -0.41972 -0.41286 -0.40042 -0.39750 -0.39290 -0.39193 -0.38505 -0.38081 -0.37829 -0.37199 -0.36412 -0.35732 -0.35453 -0.35359 -0.34989 -0.34730 -0.34475 -0.33879 -0.33755 -0.33371 -0.33058 -0.32481 -0.32161 -0.31306 -0.30842 -0.30134 -0.29401 -0.29163 -0.28976 -0.28746 -0.28214 -0.27567 -0.25410 -0.24444 -0.23553 -0.22885 -0.22641 -0.22120 -0.21396 -0.21244 -0.16897 -0.14294</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="231">-0.04407 -0.03590 -0.03228 0.01204 0.02912 0.03051 0.03439 0.04723 0.05737 0.06970 0.07263 0.08361 0.08671 0.08881 0.10088 0.10182 0.10366 0.11472 0.11932 0.12457 0.12719 0.13127 0.13505 0.13782 0.14141 0.14525 0.14762 0.15067 0.15451 0.15666 0.15827 0.16269 0.16444 0.16877 0.16895 0.17418 0.17679 0.17909 0.18183 0.18349 0.19239 0.19379 0.19681 0.19909 0.20224 0.20545 0.21213 0.21722 0.22134 0.22404 0.22740 0.23621 0.24400 0.25004 0.25571 0.25787 0.26620 0.26785 0.27424 0.27605 0.28205 0.28501 0.28707 0.29327 0.29561 0.29908 0.30950 0.31477 0.31734 0.32078 0.32773 0.33108 0.33921 0.34091 0.34207 0.34706 0.35502 0.35929 0.36608 0.36854 0.37196 0.37975 0.38699 0.39206 0.39266 0.39854 0.40646 0.40728 0.41536 0.42117 0.42416 0.43125 0.44089 0.44341 0.45045 0.45220 0.45638 0.46263 0.47160 0.47772 0.48217 0.49182 0.49796 0.50651 0.51314 0.51670 0.53175 0.53322 0.53853 0.54418 0.55125 0.56876 0.57286 0.58444 0.59876 0.60206 0.61170 0.62483 0.63062 0.64410 0.65045 0.66540 0.68371 0.69510 0.71519 0.72746 0.73555 0.74592 0.74717 0.76703 0.77925 0.78149 0.79832 0.80542 0.80663 0.82013 0.83450 0.84270 0.84346 0.85032 0.85813 0.86459 0.87492 0.88264 0.89965 0.90146 0.90429 0.91002 0.92279 0.93029 0.93223 0.94547 0.96780 0.97134 0.97791 0.98390 0.99013 0.99712 1.00572 1.01273 1.03047 1.03322 1.04450 1.04856 1.06199 1.07468 1.08102 1.08819 1.09123 1.10034 1.11591 1.11755 1.12877 1.13150 1.14100 1.15122 1.16346 1.16689 1.18269 1.19610 1.20415 1.22866 1.24775 1.25358 1.27949 1.28558 1.29582 1.30257 1.32409 1.36601 1.40124 1.41718 1.45956 1.47706 1.49610 1.53600 1.60658 1.65650 1.66788 1.69064 1.73827 1.76526 1.80814 22.32197 22.41794 22.48141 22.48650 22.49132 22.50683 22.51389 22.55301 22.59406 22.61241 22.61370 22.62332 22.63394 22.64628 22.65648 22.68204 22.69029 22.76404 22.77836 22.84111 31.51029 31.58888 41.46674 41.47599 41.51677 41.53570 41.56436 41.58766</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="56">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="56">O O O O O O N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="56">-0.281456 -0.278956 -0.438614 -0.468565 -0.223387 -0.209211 -0.174618 -0.407987 0.106762 0.378717 -0.561337 0.238480 0.459849 -0.296345 -0.589360 -0.402635 -0.374846 -0.375880 -0.457883 -0.435509 0.236999 0.260971 -0.328316 -0.300437 -0.259533 -0.233359 -0.666926 -0.697062 0.229804 0.240594 0.272677 0.238414 0.270570 0.297942 0.220459 0.218097 0.233995 0.265715 0.216942 0.237650 0.192580 0.242284 0.224421 0.192560 0.213666 0.241637 0.230618 0.227275 0.336200 0.349293 0.252497 0.225012 0.217904 0.264497 0.226444 0.200697</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="28">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="28">O O O O O O N N 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="28">-0.281456 -0.278956 -0.102415 -0.119272 -0.223387 -0.209211 -0.174618 -0.110045 0.106762 0.378717 -0.090939 0.238480 0.459849 -0.023668 -0.350946 -0.132066 -0.154387 -0.157782 0.041826 0.019084 0.236999 0.260971 0.106548 0.116544 0.195770 0.224535 0.028487 -0.005424</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">-8.23425828e-01 -1.23754160e+00 6.62626890e-03</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">3.40158148e+02 -2.39387784e+01 2.57370614e+02 1.34787814e+01 1.04242263e+01 1.77571035e+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">-9.5152 -1.6650 -0.0008 -0.0007 0.0003 4.0592 15.1295 21.4621 26.5733</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="162">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="162">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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>
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                        x3="-2.812225"
                        y3="1.10743"
                        z3="-2.132486"/>
                  <atom elementType="H"
                        id="a32"
                        x3="1.106379"
                        y3="-0.071432"
                        z3="-0.937357"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-3.157602"
                        y3="-2.56213"
                        z3="0.631871"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-1.550709"
                        y3="-3.415493"
                        z3="2.433074"/>
                  <atom elementType="H"
                        id="a35"
                        x3="1.253953"
                        y3="-3.106293"
                        z3="3.109761"/>
                  <atom elementType="H"
                        id="a36"
                        x3="3.288282"
                        y3="-1.928045"
                        z3="2.377771"/>
                  <atom elementType="H"
                        id="a37"
                        x3="2.574872"
                        y3="1.429248"
                        z3="-0.603815"/>
                  <atom elementType="H"
                        id="a38"
                        x3="4.3365"
                        y3="1.561873"
                        z3="-0.466457"/>
                  <atom elementType="H"
                        id="a39"
                        x3="4.925901"
                        y3="-1.595321"
                        z3="1.144388"/>
                  <atom elementType="H"
                        id="a40"
                        x3="5.659318"
                        y3="-0.282052"
                        z3="0.208521"/>
                  <atom elementType="H"
                        id="a41"
                        x3="4.619449"
                        y3="-0.11336"
                        z3="-2.344283"/>
                  <atom elementType="H"
                        id="a42"
                        x3="2.839951"
                        y3="-0.30407"
                        z3="-2.451164"/>
                  <atom elementType="H"
                        id="a43"
                        x3="4.215274"
                        y3="0.26394"
                        z3="2.859251"/>
                  <atom elementType="H"
                        id="a44"
                        x3="5.978593"
                        y3="-0.126288"
                        z3="2.733087"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-6.08159"
                        y3="-1.905314"
                        z3="0.135784"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-6.121732"
                        y3="-0.214911"
                        z3="0.784087"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-0.512293"
                        y3="4.042054"
                        z3="-0.135707"/>
                  <atom elementType="H"
                        id="a48"
                        x3="0.681405"
                        y3="2.722321"
                        z3="0.043292"/>
                  <atom elementType="H"
                        id="a49"
                        x3="4.217958"
                        y3="2.175442"
                        z3="-2.968282"/>
                  <atom elementType="H"
                        id="a50"
                        x3="5.361581"
                        y3="2.288565"
                        z3="2.537669"/>
                  <atom elementType="H"
                        id="a51"
                        x3="-6.90758"
                        y3="0.642237"
                        z3="-1.443132"/>
                  <atom elementType="H"
                        id="a52"
                        x3="-6.829665"
                        y3="-1.01445"
                        z3="-2.134446"/>
                  <atom elementType="H"
                        id="a53"
                        x3="-8.029675"
                        y3="-0.623911"
                        z3="-0.864887"/>
                  <atom elementType="H"
                        id="a54"
                        x3="1.428348"
                        y3="3.060763"
                        z3="-2.376668"/>
                  <atom elementType="H"
                        id="a55"
                        x3="0.200072"
                        y3="4.353473"
                        z3="-2.568097"/>
                  <atom elementType="H"
                        id="a56"
                        x3="1.584453"
                        y3="4.591431"
                        z3="-1.459321"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a25" order="S"/>
                  <bond atomRefs2="a1 a21" order="S"/>
                  <bond atomRefs2="a2 a26" order="S"/>
                  <bond atomRefs2="a2 a22" order="S"/>
                  <bond atomRefs2="a3 a23" order="S"/>
                  <bond atomRefs2="a3 a49" order="S"/>
                  <bond atomRefs2="a4 a24" order="S"/>
                  <bond atomRefs2="a4 a50" order="S"/>
                  <bond atomRefs2="a5 a21" order="S"/>
                  <bond atomRefs2="a6 a22" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a8 a34" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a29" order="S"/>
                  <bond atomRefs2="a11 a30" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a13 a18" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a14 a21" order="S"/>
                  <bond atomRefs2="a14 a22" order="S"/>
                  <bond atomRefs2="a14 a31" order="S"/>
                  <bond atomRefs2="a15 a32" order="S"/>
                  <bond atomRefs2="a16 a33" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a35" order="S"/>
                  <bond atomRefs2="a18 a36" order="S"/>
                  <bond atomRefs2="a19 a23" order="S"/>
                  <bond atomRefs2="a19 a37" order="S"/>
                  <bond atomRefs2="a19 a38" order="S"/>
                  <bond atomRefs2="a20 a24" order="S"/>
                  <bond atomRefs2="a20 a40" order="S"/>
                  <bond atomRefs2="a20 a39" order="S"/>
                  <bond atomRefs2="a23 a41" order="S"/>
                  <bond atomRefs2="a23 a42" order="S"/>
                  <bond atomRefs2="a24 a44" order="S"/>
                  <bond atomRefs2="a24 a43" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a25 a46" order="S"/>
                  <bond atomRefs2="a25 a45" order="S"/>
                  <bond atomRefs2="a26 a28" order="S"/>
                  <bond atomRefs2="a26 a48" order="S"/>
                  <bond atomRefs2="a26 a47" order="S"/>
                  <bond atomRefs2="a27 a53" order="S"/>
                  <bond atomRefs2="a27 a52" order="S"/>
                  <bond atomRefs2="a27 a51" order="S"/>
                  <bond atomRefs2="a28 a56" order="S"/>
                  <bond atomRefs2="a28 a54" order="S"/>
                  <bond atomRefs2="a28 a55" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">364.2237999999997</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C20H28N2O6/c1-3-27-19(25)17(20(26)28-4-2)11-14-13-21-18-6-5-15(12-16(14)18)22(7-9-23)8-10-24/h5-6,12-13,17,21,23-24H,3-4,7-11H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,28,25,26,18,17,19,20,23,24,11,15,16,10,13,9,14,12,21,22,8,7,3,4,5,6,1,2/E:(1,2)(3,4)(7,8)(9,10)(19,20)(23,24)(25,26)(27,28)/CRV:5.3,6.3,12.3,13.3,14.3,15.3,16.3,18.3,19.3,20.3,25.1,26.1/rA:56OOOOO1O1NNC3C3CC3C3CC3C3C3C3CCC3C3CCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s10;s8s9;s7;s11;s9s13;s8s10;s12;s13s17;s7;s7;s1s5s14;s2s6s14;s3s19;s4s20;s1;s2;s25;s26;s11;s11;s14;s15;s16;s8;s17;s18;s19;s19;s20;s20;s23;s23;s24;s24;s25;s25;s26;s26;s3;s4;s27;s27;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
