<?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-KIMIK2023</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000163066</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">5-Sep-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,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="S" id="a1" x3="0.5163" y3="1.1236" z3="0.8834"/>
                  <atom elementType="S"
                        id="a2"
                        x3="-0.5177"
                        y3="1.1197"
                        z3="-0.8917"/>
                  <atom elementType="O" id="a3" x3="3.5919" y3="0.6010" z3="1.6905"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-3.5940"
                        y3="0.6063"
                        z3="-1.6886"/>
                  <atom elementType="O"
                        id="a5"
                        x3="6.3662"
                        y3="-2.0680"
                        z3="1.7750"/>
                  <atom elementType="O"
                        id="a6"
                        x3="-6.3614"
                        y3="-2.0697"
                        z3="-1.7766"/>
                  <atom elementType="O"
                        id="a7"
                        x3="6.8370"
                        y3="-0.3142"
                        z3="0.3972"/>
                  <atom elementType="O"
                        id="a8"
                        x3="-6.8361"
                        y3="-0.3197"
                        z3="-0.3952"/>
                  <atom elementType="N"
                        id="a9"
                        x3="4.2164"
                        y3="-0.2718"
                        z3="-0.3600"/>
                  <atom elementType="N"
                        id="a10"
                        x3="-4.2151"
                        y3="-0.2719"
                        z3="0.3607"/>
                  <atom elementType="C"
                        id="a11"
                        x3="4.7586"
                        y3="-1.5242"
                        z3="0.1503"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-4.7545"
                        y3="-1.5247"
                        z3="-0.1516"/>
                  <atom elementType="C"
                        id="a13"
                        x3="4.8929"
                        y3="-2.4170"
                        z3="-1.0779"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-4.8856"
                        y3="-2.4203"
                        z3="1.0749"/>
                  <atom elementType="C"
                        id="a15"
                        x3="5.1207"
                        y3="-1.4243"
                        z3="-2.2152"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-5.1154"
                        y3="-1.4302"
                        z3="2.2142"/>
                  <atom elementType="C"
                        id="a17"
                        x3="4.2579"
                        y3="-0.2355"
                        z3="-1.8197"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-4.2560"
                        y3="-0.2385"
                        z3="1.8205"/>
                  <atom elementType="C"
                        id="a19"
                        x3="3.6066"
                        y3="0.6647"
                        z3="0.4601"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-3.6082"
                        y3="0.6676"
                        z3="-0.4581"/>
                  <atom elementType="C"
                        id="a21"
                        x3="2.9449"
                        y3="1.8181"
                        z3="-0.2508"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-2.9491"
                        y3="1.8215"
                        z3="0.2547"/>
                  <atom elementType="C"
                        id="a23"
                        x3="6.0922"
                        y3="-1.2123"
                        z3="0.7601"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-6.0891"
                        y3="-1.2153"
                        z3="-0.7602"/>
                  <atom elementType="C"
                        id="a25"
                        x3="1.7822"
                        y3="2.3775"
                        z3="0.5704"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-1.7914"
                        y3="2.3799"
                        z3="-0.5695"/>
                  <atom elementType="C"
                        id="a27"
                        x3="4.0042"
                        y3="2.8915"
                        z3="-0.4852"/>
                  <atom elementType="C"
                        id="a28"
                        x3="-4.0142"
                        y3="2.8863"
                        z3="0.4883"/>
                  <atom elementType="H"
                        id="a29"
                        x3="4.0855"
                        y3="-1.9329"
                        z3="0.9114"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-4.0807"
                        y3="-1.9303"
                        z3="-0.9138"/>
                  <atom elementType="H"
                        id="a31"
                        x3="5.7000"
                        y3="-3.1519"
                        z3="-1.0021"/>
                  <atom elementType="H"
                        id="a32"
                        x3="3.9524"
                        y3="-2.9545"
                        z3="-1.2500"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-5.6909"
                        y3="-3.1572"
                        z3="0.9982"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-3.9436"
                        y3="-2.9556"
                        z3="1.2455"/>
                  <atom elementType="H"
                        id="a35"
                        x3="4.8529"
                        y3="-1.8308"
                        z3="-3.1945"/>
                  <atom elementType="H"
                        id="a36"
                        x3="6.1763"
                        y3="-1.1298"
                        z3="-2.2476"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-4.8460"
                        y3="-1.8379"
                        z3="3.1925"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-6.1718"
                        y3="-1.1386"
                        z3="2.2477"/>
                  <atom elementType="H"
                        id="a39"
                        x3="3.2354"
                        y3="-0.3662"
                        z3="-2.1909"/>
                  <atom elementType="H"
                        id="a40"
                        x3="4.6591"
                        y3="0.7067"
                        z3="-2.1958"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-3.2329"
                        y3="-0.3672"
                        z3="2.1908"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-4.6594"
                        y3="0.7019"
                        z3="2.1989"/>
                  <atom elementType="H"
                        id="a43"
                        x3="2.5548"
                        y3="1.5057"
                        z3="-1.2237"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-2.5569"
                        y3="1.5091"
                        z3="1.2267"/>
                  <atom elementType="H"
                        id="a45"
                        x3="1.3341"
                        y3="3.2484"
                        z3="0.0791"/>
                  <atom elementType="H"
                        id="a46"
                        x3="2.1375"
                        y3="2.7260"
                        z3="1.5474"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-1.3389"
                        y3="3.2495"
                        z3="-0.0798"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-2.1477"
                        y3="2.7285"
                        z3="-1.5461"/>
                  <atom elementType="H"
                        id="a49"
                        x3="3.5882"
                        y3="3.7215"
                        z3="-1.0662"/>
                  <atom elementType="H"
                        id="a50"
                        x3="4.8788"
                        y3="2.5133"
                        z3="-1.0212"/>
                  <atom elementType="H"
                        id="a51"
                        x3="4.3676"
                        y3="3.2990"
                        z3="0.4657"/>
                  <atom elementType="H"
                        id="a52"
                        x3="-3.6033"
                        y3="3.7197"
                        z3="1.0681"/>
                  <atom elementType="H"
                        id="a53"
                        x3="-4.8865"
                        y3="2.5042"
                        z3="1.0251"/>
                  <atom elementType="H"
                        id="a54"
                        x3="-4.3808"
                        y3="3.2914"
                        z3="-0.4625"/>
                  <atom elementType="H"
                        id="a55"
                        x3="7.2367"
                        y3="-1.8811"
                        z3="2.1868"/>
                  <atom elementType="H"
                        id="a56"
                        x3="-7.2326"
                        y3="-1.8843"
                        z3="-2.1876"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a25" order="S"/>
                  <bond atomRefs2="a2 a26" order="S"/>
                  <bond atomRefs2="a3 a19" order="S"/>
                  <bond atomRefs2="a4 a20" order="S"/>
                  <bond atomRefs2="a5 a23" order="S"/>
                  <bond atomRefs2="a5 a55" order="S"/>
                  <bond atomRefs2="a6 a24" order="S"/>
                  <bond atomRefs2="a6 a56" order="S"/>
                  <bond atomRefs2="a7 a23" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a10 a18" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a11 a29" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a12 a30" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a32" order="S"/>
                  <bond atomRefs2="a13 a31" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a34" order="S"/>
                  <bond atomRefs2="a14 a33" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a36" order="S"/>
                  <bond atomRefs2="a15 a35" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a38" order="S"/>
                  <bond atomRefs2="a16 a37" order="S"/>
                  <bond atomRefs2="a17 a39" order="S"/>
                  <bond atomRefs2="a17 a40" order="S"/>
                  <bond atomRefs2="a18 a41" order="S"/>
                  <bond atomRefs2="a18 a42" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a21 a25" order="S"/>
                  <bond atomRefs2="a21 a27" order="S"/>
                  <bond atomRefs2="a21 a43" order="S"/>
                  <bond atomRefs2="a22 a26" order="S"/>
                  <bond atomRefs2="a22 a28" order="S"/>
                  <bond atomRefs2="a22 a44" order="S"/>
                  <bond atomRefs2="a25 a46" order="S"/>
                  <bond atomRefs2="a25 a45" order="S"/>
                  <bond atomRefs2="a26 a48" order="S"/>
                  <bond atomRefs2="a26 a47" order="S"/>
                  <bond atomRefs2="a27 a51" order="S"/>
                  <bond atomRefs2="a27 a49" order="S"/>
                  <bond atomRefs2="a27 a50" order="S"/>
                  <bond atomRefs2="a28 a54" order="S"/>
                  <bond atomRefs2="a28 a52" order="S"/>
                  <bond atomRefs2="a28 a53" order="S"/>
               </bondArray>
               <formula concise="C 18 H 28 N 2 O 6 S 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">404.3323999999997</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/C18H28N2O6S2/c1-11(15(21)19-7-3-5-13(19)17(23)24)9-27-28-10-12(2)16(22)20-8-4-6-14(20)18(25)26/h11-14,23,25H,3-10H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,28,15,16,13,14,17,18,25,26,21,22,11,12,19,20,23,24,9,10,3,4,5,7,6,8,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,25)(24,26)(27,28)/CRV:15.3,16.3,17.3,18.3,21.1,22.1,24.1,26.1/rA:56SSO1O1OOO1O1NNCCCCCCCCC3C3CCC3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;;;;;;;s9;s10;s11;s12;s13;s14;s9s15;s10s16;s3s9;s4s10;s19;s20;s5s7s11;s6s8s12;s1s21;s2s22;s21;s22;s11;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s21;s22;s25;s25;s26;s26;s27;s27;s27;s28;s28;s28;s5;s6;/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-10123.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=000163066.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) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-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=-1,14=-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=-1,14=-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">000163066</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">32 32 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 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">31.9720718 31.9720718 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 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 0 0 2 2 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 3 4 5 5 6 6 7 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 18 18 19 20 21 21 21 22 22 22 25 25 26 26 27 27 27 28 28 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="57">2 25 26 19 20 23 55 24 56 23 24 11 17 19 12 18 20 13 23 29 14 24 30 15 31 32 16 33 34 17 35 36 18 37 38 39 40 41 42 21 22 25 27 43 26 28 44 45 46 47 48 49 50 51 52 53 54</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="57">2.0543 1.8091 1.8205 1.2321 1.2321 1.3555 0.981 1.3554 0.981 1.2219 1.222 1.457 1.4607 1.3862 1.457 1.4608 1.3862 1.5243 1.4992 1.0952 1.5243 1.4991 1.0952 1.5267 1.0942 1.0968 1.5268 1.0943 1.0968 1.5212 1.0936 1.0964 1.5211 1.0936 1.0964 1.0956 1.0909 1.0956 1.091 1.5078 1.508 1.5294 1.5262 1.0938 1.5269 1.5241 1.0937 1.0957 1.0965 1.0958 1.0965 1.0952 1.0933 1.0965 1.0952 1.0932 1.0966</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="106">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="106">2 1 23 24 11 11 17 12 12 18 9 9 9 13 13 23 10 10 10 14 14 24 11 11 11 15 15 31 12 12 12 16 16 33 13 13 13 17 17 35 14 14 14 18 18 37 9 9 9 15 15 39 10 10 10 16 16 41 3 3 9 4 4 10 19 19 19 25 25 27 20 20 20 26 26 28 5 5 7 6 6 8 1 1 1 21 21 45 2 2 2 22 22 47 21 21 21 49 49 50 22 22 22 52 52 53</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="106">1 2 5 6 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="106">25 26 55 56 17 19 19 18 20 20 13 23 29 23 29 29 14 24 30 24 30 30 15 31 32 31 32 32 16 33 34 33 34 34 17 35 36 35 36 36 18 37 38 37 38 38 15 39 40 39 40 40 16 41 42 41 42 42 9 21 21 10 22 22 25 27 43 27 43 43 26 28 44 28 44 44 7 11 11 8 12 12 21 45 46 45 46 46 22 47 48 47 48 48 49 50 51 50 51 51 52 53 54 53 54 54</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="106">101.7723 101.4147 111.9266 111.9291 111.1478 122.4948 125.9387 111.1415 122.4911 125.9497 104.7165 107.1368 109.6009 111.7901 113.299 109.9795 104.7212 107.1496 109.5951 111.799 113.2841 109.9755 103.4461 113.7377 109.7486 112.2263 109.2504 108.3139 103.4351 113.738 109.7569 112.2246 109.25 108.318 103.2873 112.8827 109.897 112.6068 110.1115 108.0078 103.2899 112.8742 109.8942 112.6095 110.1154 108.0099 104.8624 108.004 112.1117 110.366 112.1305 109.2348 104.8663 107.9944 112.1278 110.3698 112.125 109.2264 124.1333 120.3392 115.5256 124.1426 120.3382 115.5172 111.1154 107.8073 110.9412 110.6631 108.1153 108.169 110.86 107.5542 110.993 110.9225 108.1974 108.2973 124.2749 110.6725 125.0524 124.2736 110.6821 125.0443 111.7988 110.0177 107.0307 111.1524 110.386 106.2255 111.8918 109.8475 106.8458 111.2286 110.5284 106.2555 110.5389 112.7834 110.9908 107.8145 107.7152 106.7741 110.5226 112.874 111.0283 107.781 107.6571 106.7454</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="106">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="157">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="157">25 2 2 2 1 1 1 55 55 56 56 17 17 17 19 19 19 11 11 11 19 19 19 11 11 17 17 18 18 18 20 20 20 12 12 12 20 20 20 12 12 18 18 9 9 9 23 23 23 29 29 29 9 9 13 13 29 29 10 10 10 24 24 24 30 30 30 10 10 14 14 30 30 11 11 11 31 31 31 32 32 32 12 12 12 33 33 33 34 34 34 13 13 13 35 35 35 36 36 36 14 14 14 37 37 37 38 38 38 3 3 3 9 9 9 4 4 4 10 10 10 19 19 19 27 27 27 43 43 43 19 19 19 25 25 25 43 43 43 20 20 20 28 28 28 44 44 44 20 20 20 26 26 26 44 44 44</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="157">1 1 1 1 2 2 2 5 5 6 6 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="157">2 25 25 25 26 26 26 23 23 24 24 11 11 11 11 11 11 17 17 17 17 17 17 19 19 19 19 12 12 12 12 12 12 18 18 18 18 18 18 20 20 20 20 13 13 13 13 13 13 13 13 13 23 23 23 23 23 23 14 14 14 14 14 14 14 14 14 24 24 24 24 24 24 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 21 21 21 21 21 21 22 22 22 22 22 22 25 25 25 25 25 25 25 25 25 27 27 27 27 27 27 27 27 27 26 26 26 26 26 26 26 26 26 28 28 28 28 28 28 28 28 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="157">26 21 45 46 22 47 48 7 11 8 12 13 23 29 13 23 29 15 39 40 15 39 40 3 21 3 21 14 24 30 14 24 30 16 41 42 16 41 42 4 22 4 22 15 31 32 15 31 32 15 31 32 5 7 5 7 5 7 16 33 34 16 33 34 16 33 34 6 8 6 8 6 8 17 35 36 17 35 36 17 35 36 18 37 38 18 37 38 18 37 38 9 39 40 9 39 40 9 39 40 10 41 42 10 41 42 10 41 42 25 27 43 25 27 43 26 28 44 26 28 44 1 45 46 1 45 46 1 45 46 49 50 51 49 50 51 49 50 51 2 47 48 2 47 48 2 47 48 52 53 54 52 53 54 52 53 54</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="157">-90.0014 -80.0044 44.0055 159.0057 -80.003 44.0471 158.8966 0.024 179.903 0.0177 179.9029 -11.2411 107.6152 -133.0866 161.737 -79.4066 39.8915 -11.201 106.4993 -133.1065 176.1155 -66.1841 54.21 8.095 -172.4133 179.9996 -0.5086 -11.2589 107.616 -133.0864 161.7283 -79.3968 39.9008 -11.1907 106.5114 -133.1012 176.1177 -66.1802 54.2072 8.09 -172.4235 -179.9964 -0.5099 28.9214 150.9275 -87.5663 -86.7425 35.2635 156.7698 148.3113 -89.6826 31.8236 150.2292 -29.893 -95.5936 84.2843 31.175 -148.9471 28.9345 150.9314 -87.5508 -86.7514 35.2455 156.7633 148.3124 -89.6907 31.8271 150.2182 -29.8977 -95.587 84.2971 31.1657 -148.9502 -35.4997 -157.3964 81.9655 -158.5116 79.5917 -41.0465 81.3394 -40.5573 -161.1955 -35.5068 -157.4039 81.9629 -158.5112 79.5918 -41.0414 81.336 -40.5611 -161.1943 28.87 -87.2096 150.7632 150.9518 34.8723 -87.155 -88.4445 155.4759 33.4487 28.8703 -87.202 150.7826 150.9451 34.8728 -87.1426 -88.4441 155.4836 33.4682 -28.3856 93.0372 -148.6949 152.1019 -86.4754 31.7926 -28.3905 93.0333 -148.6673 152.102 -86.4742 31.8251 -59.5876 177.0417 59.4343 -179.3238 57.3055 -60.3019 62.3808 -60.9898 -178.5972 175.8201 55.0419 -64.7219 -62.4761 176.7457 56.9819 55.7865 -64.9917 175.2445 -59.4809 177.246 59.4635 -178.9026 57.8244 -59.9582 62.4459 -60.8272 -178.6097 175.9856 55.1999 -64.6154 -62.6297 176.5846 56.7693 55.9615 -64.8242 175.3605</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="157">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">330</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= 27028 NPrTT= 134056 LenC2= 20128 LenP2D= 58519.</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= 352 RedAO= T EigKep= 2.61D-03 NBF= 352</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 352 1.00D-06 EigRej= -1.00D+00 NBFU= 352</array>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Using GEDIIS/GDIIS optimizer.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.localminsaddle">
                     <scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">local minimum</scalar>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Step number 12 out of a maximum of 330</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=""
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                        <array dataType="xsd:double" dictRef="cc:delta.total" size="320">-0.00049 0.00012 0.00020 0.00007 0.00007 0.00011 0.00001 0.00011 0.00001 0.00007 0.00008 -0.00007 -0.00003 -0.00001 -0.00006 -0.00004 -0.00001 -0.00002 0.00005 -0.00002 -0.00003 0.00006 -0.00002 0.00002 -0.00004 0.00001 0.00002 -0.00004 0.00001 -0.00005 -0.00004 -0.00001 -0.00004 -0.00004 -0.00001 -0.00002 0.00001 -0.00002 0.00001 -0.00013 -0.00016 -0.00001 0.00003 0.00005 0.00000 0.00004 0.00005 0.00001 -0.00006 0.00000 -0.00007 -0.00003 -0.00004 -0.00003 -0.00003 -0.00004 -0.00003 -0.00005 -0.00005 -0.00022 -0.00021 0.00009 0.00013 -0.00020 0.00010 0.00011 -0.00018 -0.00006 0.00000 0.00005 -0.00008 0.00012 -0.00002 -0.00006 -0.00002 0.00005 -0.00008 0.00011 -0.00001 -0.00007 -0.00008 0.00003 0.00000 0.00007 0.00005 -0.00007 -0.00009 0.00003 0.00000 0.00008 0.00005 0.00005 -0.00005 0.00003 -0.00005 -0.00006 0.00008 0.00005 -0.00005 0.00002 -0.00005 -0.00006 0.00008 -0.00010 0.00004 -0.00002 0.00006 0.00003 -0.00001 -0.00010 0.00006 -0.00002 0.00007 0.00001 -0.00002 0.00006 0.00027 -0.00026 0.00007 0.00026 -0.00023 0.00003 -0.00003 -0.00016 0.00005 0.00000 0.00011 0.00005 -0.00008 -0.00013 0.00005 -0.00001 0.00012 -0.00007 -0.00005 0.00008 -0.00006 -0.00003 0.00008 -0.00002 0.00007 0.00007 -0.00011 -0.00005 0.00006 -0.00001 0.00003 0.00009 -0.00009 -0.00006 0.00006 0.00002 0.00009 -0.00004 -0.00002 -0.00001 -0.00004 0.00000 0.00008 -0.00004 -0.00001 0.00001 -0.00004 0.00083 0.00002 -0.00008 0.00005 -0.00045 -0.00056 -0.00043 0.00044 -0.00044 0.00014 -0.00011 -0.00021 -0.00034 -0.00033 -0.00091 -0.00104 -0.00104 0.00014 0.00018 0.00018 0.00092 0.00096 0.00096 -0.00187 0.00027 -0.00270 -0.00055 -0.00018 -0.00032 -0.00031 -0.00089 -0.00103 -0.00101 0.00012 0.00018 0.00018 0.00091 0.00096 0.00096 -0.00213 0.00069 -0.00296 -0.00014 0.00016 0.00007 0.00010 0.00024 0.00015 0.00018 0.00024 0.00014 0.00018 0.00065 -0.00028 0.00052 -0.00041 0.00061 -0.00033 0.00014 0.00004 0.00007 0.00023 0.00014 0.00016 0.00022 0.00013 0.00016 0.00031 0.00005 0.00018 -0.00009 0.00026 0.00000 -0.00012 -0.00007 -0.00015 0.00003 0.00009 0.00000 -0.00009 -0.00004 -0.00013 -0.00011 -0.00006 -0.00014 0.00004 0.00010 0.00001 -0.00008 -0.00002 -0.00010 -0.00001 -0.00003 -0.00008 -0.00007 -0.00009 -0.00014 -0.00004 -0.00006 -0.00011 -0.00001 -0.00005 -0.00009 -0.00006 -0.00010 -0.00014 -0.00003 -0.00008 -0.00012 0.00204 0.00210 0.00213 -0.00010 -0.00004 -0.00002 0.00262 0.00267 0.00268 -0.00020 -0.00016 -0.00014 0.00039 0.00040 0.00043 0.00038 0.00039 0.00042 0.00021 0.00022 0.00026 -0.00010 -0.00015 -0.00012 -0.00006 -0.00010 -0.00008 0.00004 0.00000 0.00002 0.00044 0.00048 0.00051 0.00048 0.00052 0.00055 0.00031 0.00035 0.00038 -0.00004 -0.00009 -0.00006 0.00000 -0.00004 -0.00001 0.00009 0.00005 0.00008</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="320">4.29834 3.59313 3.59308 2.40937 2.40937 2.64425 1.88116 2.64425 1.88116 2.35903 2.35902 2.78682 2.81468 2.60699 2.78682 2.81469 2.60700 2.94216 2.89962 2.08218 2.94217 2.89962 2.08218 2.92993 2.08245 2.08766 2.92993 2.08244 2.08766 2.92618 2.08325 2.08643 2.92618 2.08325 2.08643 2.09301 2.08618 2.09300 2.08618 2.90633 2.90634 2.90160 2.94003 2.08877 2.90162 2.94002 2.08876 2.08325 2.08909 2.08324 2.08909 2.08839 2.08804 2.08685 2.08839 2.08804 2.08686 1.75916 1.75915 1.90936 1.90937 1.96821 2.08728 2.22723 1.96820 2.08726 2.22725 1.80126 1.93362 1.93690 1.94338 1.97309 1.87631 1.80127 1.93361 1.93691 1.94339 1.97307 1.87631 1.80096 1.96300 1.89649 1.98077 1.93253 1.88828 1.80096 1.96301 1.89647 1.98077 1.93253 1.88829 1.81087 1.96749 1.92158 1.95397 1.91778 1.89137 1.81087 1.96749 1.92158 1.95397 1.91778 1.89137 1.80594 1.92642 1.93989 1.94728 1.95126 1.89276 1.80594 1.92642 1.93989 1.94728 1.95125 1.89276 2.11147 2.11723 2.05383 2.11147 2.11719 2.05388 1.91401 1.89203 1.93798 1.92816 1.88867 1.90321 1.91401 1.89201 1.93802 1.92812 1.88868 1.90322 2.14142 1.92259 2.21806 2.14143 1.92259 2.21807 1.97329 1.88425 1.80746 1.94658 1.92556 1.92145 1.97334 1.88424 1.80748 1.94654 1.92555 1.92145 1.93050 1.93882 1.92420 1.89091 1.89971 1.87832 1.93048 1.93883 1.92421 1.89092 1.89971 1.87832 -1.49321 -1.14633 1.01561 3.05277 -1.14736 1.01456 3.05172 0.03916 3.13350 0.03901 3.13366 -0.25078 1.83098 -2.36920 2.92133 -1.28009 0.80291 -0.15126 1.93424 -2.24808 2.95683 -1.24085 0.86001 -0.00591 3.09706 -3.11198 -0.00901 -0.25076 1.83101 -2.36916 2.92130 -1.28011 0.80290 -0.15129 1.93420 -2.24811 2.95685 -1.24084 0.86004 -0.00601 3.09722 -3.11214 -0.00891 0.54778 2.68894 -1.50415 -1.52723 0.61394 2.70403 2.64152 -1.50050 0.58959 2.77209 -0.41935 -1.51706 1.57468 0.65301 -2.53843 0.54777 2.68894 -1.50415 -1.52722 0.61395 2.70405 2.64153 -1.50049 0.58961 2.77201 -0.41911 -1.51715 1.57492 0.65291 -2.53821 -0.64756 -2.76504 1.40391 -2.77682 1.38888 -0.72535 1.37887 -0.73861 -2.85284 -0.64757 -2.76505 1.40391 -2.77684 1.38886 -0.72537 1.37883 -0.73864 -2.85288 0.49229 -1.57882 2.58135 2.61881 0.54770 -1.57532 -1.56183 2.65025 0.52723 0.49232 -1.57879 2.58138 2.61884 0.54772 -1.57529 -1.56179 2.65028 0.52727 -0.73879 1.36767 -2.82519 2.44156 -1.73517 0.35516 -0.73858 1.36782 -2.82502 2.44150 -1.73528 0.35507 -1.20361 2.95226 0.81108 2.99515 0.86784 -1.27335 0.91276 -1.21455 2.92745 3.13184 1.03128 -1.04935 -1.05368 3.12894 1.04831 1.01989 -1.08067 3.12188 -1.20371 2.95216 0.81102 2.99509 0.86778 -1.27336 0.91271 -1.21460 2.92744 3.13197 1.03141 -1.04923 -1.05358 3.12905 1.04840 1.01997 -1.08058 3.12196</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000069 0.000016 0.006342 0.001383</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">-7.496006e-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 3 4 5 5 6 6 7 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 18 18 19 20 21 21 21 22 22 22 25 25 26 26 27 27 27 28 28 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="57">2 25 26 19 20 23 55 24 56 23 24 11 17 19 12 18 20 13 23 29 14 24 30 15 31 32 16 33 34 17 35 36 18 37 38 39 40 41 42 21 22 25 27 43 26 28 44 45 46 47 48 49 50 51 52 53 54</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="57">2.2748 1.9013 1.9013 1.2749 1.2749 1.3992 0.9955 1.3992 0.9955 1.2483 1.2483 1.4748 1.4895 1.3796 1.4748 1.4895 1.3796 1.5569 1.5344 1.1019 1.5569 1.5344 1.1019 1.5504 1.102 1.1047 1.5504 1.102 1.1047 1.5485 1.1024 1.1041 1.5485 1.1024 1.1041 1.1076 1.104 1.1076 1.104 1.538 1.5381 1.5355 1.5558 1.1053 1.5355 1.5558 1.1053 1.1024 1.1055 1.1024 1.1055 1.1051 1.105 1.1043 1.1051 1.105 1.1043</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 =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="106">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="106">2 1 23 24 11 11 17 12 12 18 9 9 9 13 13 23 10 10 10 14 14 24 11 11 11 15 15 31 12 12 12 16 16 33 13 13 13 17 17 35 14 14 14 18 18 37 9 9 9 15 15 39 10 10 10 16 16 41 3 3 9 4 4 10 19 19 19 25 25 27 20 20 20 26 26 28 5 5 7 6 6 8 1 1 1 21 21 45 2 2 2 22 22 47 21 21 21 49 49 50 22 22 22 52 52 53</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="106">1 2 5 6 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="106">25 26 55 56 17 19 19 18 20 20 13 23 29 23 29 29 14 24 30 24 30 30 15 31 32 31 32 32 16 33 34 33 34 34 17 35 36 35 36 36 18 37 38 37 38 38 15 39 40 39 40 40 16 41 42 41 42 42 9 21 21 10 22 22 25 27 43 27 43 43 26 28 44 28 44 44 7 11 11 8 12 12 21 45 46 45 46 46 22 47 48 47 48 48 49 50 51 50 51 51 52 53 54 53 54 54</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="106">100.7953 100.7948 109.4108 109.4107 112.7644 119.5848 127.6225 112.7639 119.5853 127.6227 103.2083 110.7885 110.9734 111.3521 113.0428 107.5055 103.2085 110.7884 110.9738 111.3526 113.0421 107.5052 103.1918 112.4764 108.6589 113.4898 110.7217 108.1876 103.1911 112.4771 108.6577 113.4902 110.7213 108.1886 103.7525 112.7316 110.0971 111.9573 109.8839 108.3628 103.7523 112.7315 110.0969 111.9572 109.8842 108.3631 103.4785 110.3735 111.1484 111.5675 111.7972 108.4476 103.4788 110.3726 111.1491 111.5665 111.7975 108.4482 120.9747 121.2926 117.6904 120.9739 121.291 117.692 109.6629 108.407 111.0472 110.4729 108.213 109.0395 109.6618 108.4089 111.048 110.4706 108.2136 109.0396 122.6987 110.1592 127.0812 122.6986 110.1583 127.0812 113.0626 107.9556 103.5554 111.5373 110.3295 110.0878 113.065 107.9572 103.5558 111.534 110.329 110.0876 110.6087 111.0812 110.2507 108.3424 108.8459 107.6224 110.6084 111.0822 110.2512 108.342 108.8451 107.6224</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="106">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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 =   -0.0001|-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</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="156">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="156">25 2 2 2 1 1 1 55 55 56 56 17 17 17 19 19 19 11 11 11 19 19 19 11 11 17 17 18 18 18 20 20 20 12 12 12 20 20 20 12 12 18 18 9 9 9 23 23 23 29 29 29 9 9 13 13 29 29 10 10 10 24 24 24 30 30 30 10 10 14 14 30 30 11 11 11 31 31 31 32 32 32 12 12 12 33 33 33 34 34 34 13 13 13 35 35 35 36 36 36 14 14 14 37 37 37 38 38 38 3 3 3 9 9 9 4 4 4 10 10 10 19 19 19 27 27 27 43 43 43 19 19 19 25 25 25 43 43 43 20 20 20 28 28 28 44 44 44 20 20 20 26 26 26 44 44</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="156">1 1 1 1 2 2 2 5 5 6 6 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="156">2 25 25 25 26 26 26 23 23 24 24 11 11 11 11 11 11 17 17 17 17 17 17 19 19 19 19 12 12 12 12 12 12 18 18 18 18 18 18 20 20 20 20 13 13 13 13 13 13 13 13 13 23 23 23 23 23 23 14 14 14 14 14 14 14 14 14 24 24 24 24 24 24 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 21 21 21 21 21 21 22 22 22 22 22 22 25 25 25 25 25 25 25 25 25 27 27 27 27 27 27 27 27 27 26 26 26 26 26 26 26 26 26 28 28 28 28 28 28 28 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="156">26 21 45 46 22 47 48 7 11 8 12 13 23 29 13 23 29 15 39 40 15 39 40 3 21 3 21 14 24 30 14 24 30 16 41 42 16 41 42 4 22 4 22 15 31 32 15 31 32 15 31 32 5 7 5 7 5 7 16 33 34 16 33 34 16 33 34 6 8 6 8 6 8 17 35 36 17 35 36 17 35 36 18 37 38 18 37 38 18 37 38 9 39 40 9 39 40 9 39 40 10 41 42 10 41 42 10 41 42 25 27 43 25 27 43 26 28 44 26 28 44 1 45 46 1 45 46 1 45 46 49 50 51 49 50 51 49 50 51 2 47 48 2 47 48 2 47 48 52 53 54 52 53 54 52 53</array>
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                               delimiter="|"
                               dictRef="g:deriv"
                               size="156">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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>
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                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="-0.5177"
                                 y3="1.1197"
                                 z3="-0.8917">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a3" x3="3.5919" y3="0.6010" z3="1.6905">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-3.5940"
                                 y3="0.6063"
                                 z3="-1.6886">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="6.3662"
                                 y3="-2.0680"
                                 z3="1.7750">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-6.3614"
                                 y3="-2.0697"
                                 z3="-1.7766">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="6.8370"
                                 y3="-0.3142"
                                 z3="0.3972">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-6.8361"
                                 y3="-0.3197"
                                 z3="-0.3952">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="4.2164"
                                 y3="-0.2718"
                                 z3="-0.3600">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a10"
                                 x3="-4.2151"
                                 y3="-0.2719"
                                 z3="0.3607">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="4.7586"
                                 y3="-1.5242"
                                 z3="0.1503">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-4.7545"
                                 y3="-1.5247"
                                 z3="-0.1516">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="4.8929"
                                 y3="-2.4170"
                                 z3="-1.0779">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-4.8856"
                                 y3="-2.4203"
                                 z3="1.0749">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="5.1207"
                                 y3="-1.4243"
                                 z3="-2.2152">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-5.1154"
                                 y3="-1.4302"
                                 z3="2.2142">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="4.2579"
                                 y3="-0.2355"
                                 z3="-1.8197">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-4.2560"
                                 y3="-0.2385"
                                 z3="1.8205">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="3.6066"
                                 y3="0.6647"
                                 z3="0.4601">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-3.6082"
                                 y3="0.6676"
                                 z3="-0.4581">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="2.9449"
                                 y3="1.8181"
                                 z3="-0.2508">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-2.9491"
                                 y3="1.8215"
                                 z3="0.2547">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="6.0922"
                                 y3="-1.2123"
                                 z3="0.7601">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-6.0891"
                                 y3="-1.2153"
                                 z3="-0.7602">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="1.7822"
                                 y3="2.3775"
                                 z3="0.5704">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-1.7914"
                                 y3="2.3799"
                                 z3="-0.5695">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="4.0042"
                                 y3="2.8915"
                                 z3="-0.4852">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-4.0142"
                                 y3="2.8863"
                                 z3="0.4883">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="4.0855"
                                 y3="-1.9329"
                                 z3="0.9114">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-4.0807"
                                 y3="-1.9303"
                                 z3="-0.9138">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="5.7000"
                                 y3="-3.1519"
                                 z3="-1.0021">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="3.9524"
                                 y3="-2.9545"
                                 z3="-1.2500">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-5.6909"
                                 y3="-3.1572"
                                 z3="0.9982">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-3.9436"
                                 y3="-2.9556"
                                 z3="1.2455">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="4.8529"
                                 y3="-1.8308"
                                 z3="-3.1945">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="6.1763"
                                 y3="-1.1298"
                                 z3="-2.2476">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-4.8460"
                                 y3="-1.8379"
                                 z3="3.1925">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-6.1718"
                                 y3="-1.1386"
                                 z3="2.2477">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="3.2354"
                                 y3="-0.3662"
                                 z3="-2.1909">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="4.6591"
                                 y3="0.7067"
                                 z3="-2.1958">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-3.2329"
                                 y3="-0.3672"
                                 z3="2.1908">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-4.6594"
                                 y3="0.7019"
                                 z3="2.1989">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="2.5548"
                                 y3="1.5057"
                                 z3="-1.2237">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-2.5569"
                                 y3="1.5091"
                                 z3="1.2267">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="1.3341"
                                 y3="3.2484"
                                 z3="0.0791">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="2.1375"
                                 y3="2.7260"
                                 z3="1.5474">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-1.3389"
                                 y3="3.2495"
                                 z3="-0.0798">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-2.1477"
                                 y3="2.7285"
                                 z3="-1.5461">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="3.5882"
                                 y3="3.7215"
                                 z3="-1.0662">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="4.8788"
                                 y3="2.5133"
                                 z3="-1.0212">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="4.3676"
                                 y3="3.2990"
                                 z3="0.4657">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-3.6033"
                                 y3="3.7197"
                                 z3="1.0681">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="-4.8865"
                                 y3="2.5042"
                                 z3="1.0251">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="-4.3808"
                                 y3="3.2914"
                                 z3="-0.4625">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="7.2367"
                                 y3="-1.8811"
                                 z3="2.1868">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="-7.2326"
                                 y3="-1.8843"
                                 z3="-2.1876">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a25" order="S"/>
                           <bond atomRefs2="a2 a26" order="S"/>
                           <bond atomRefs2="a3 a19" order="S"/>
                           <bond atomRefs2="a4 a20" order="S"/>
                           <bond atomRefs2="a5 a23" order="S"/>
                           <bond atomRefs2="a5 a55" order="S"/>
                           <bond atomRefs2="a6 a24" order="S"/>
                           <bond atomRefs2="a6 a56" order="S"/>
                           <bond atomRefs2="a7 a23" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a12 a30" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a13 a31" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a34" order="S"/>
                           <bond atomRefs2="a14 a33" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a36" order="S"/>
                           <bond atomRefs2="a15 a35" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a38" order="S"/>
                           <bond atomRefs2="a16 a37" order="S"/>
                           <bond atomRefs2="a17 a39" order="S"/>
                           <bond atomRefs2="a17 a40" order="S"/>
                           <bond atomRefs2="a18 a41" order="S"/>
                           <bond atomRefs2="a18 a42" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a21 a25" order="S"/>
                           <bond atomRefs2="a21 a27" order="S"/>
                           <bond atomRefs2="a21 a43" order="S"/>
                           <bond atomRefs2="a22 a26" order="S"/>
                           <bond atomRefs2="a22 a28" order="S"/>
                           <bond atomRefs2="a22 a44" order="S"/>
                           <bond atomRefs2="a25 a46" order="S"/>
                           <bond atomRefs2="a25 a45" order="S"/>
                           <bond atomRefs2="a26 a48" order="S"/>
                           <bond atomRefs2="a26 a47" order="S"/>
                           <bond atomRefs2="a27 a51" order="S"/>
                           <bond atomRefs2="a27 a49" order="S"/>
                           <bond atomRefs2="a27 a50" order="S"/>
                           <bond atomRefs2="a28 a54" order="S"/>
                           <bond atomRefs2="a28 a52" order="S"/>
                           <bond atomRefs2="a28 a53" order="S"/>
                        </bondArray>
                        <formula concise="C 18 H 28 N 2 O 6 S 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">404.3323999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C18H28N2O6S2/c1-11(15(21)19-7-3-5-13(19)17(23)24)9-27-28-10-12(2)16(22)20-8-4-6-14(20)18(25)26/h11-14,23,25H,3-10H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,28,15,16,13,14,17,18,25,26,21,22,11,12,19,20,23,24,9,10,3,4,5,7,6,8,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,25)(24,26)(27,28)/CRV:15.3,16.3,17.3,18.3,21.1,22.1,24.1,26.1/rA:56SSO1O1OOO1O1NNCCCCCCCCC3C3CCC3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;;;;;;;s9;s10;s11;s12;s13;s14;s9s15;s10s16;s3s9;s4s10;s19;s20;s5s7s11;s6s8s12;s1s21;s2s22;s21;s22;s11;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s21;s22;s25;s25;s26;s26;s27;s27;s27;s28;s28;s28;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2982733 0.0566189 0.0535247</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="110">-18.76484 -18.72485 -18.72484 -14.02347 -14.02345 -10.03305 -10.03305 -9.98631 -9.98624 -9.95082 -9.95079 -9.93415 -9.93414 -9.91601 -9.91572 -9.91519 -9.91518 -9.90838 -9.90830 -9.90654 -9.90652 -9.88687 -9.88686 -7.69154 -7.69144 -5.71580 -5.71554 -5.70918 -5.70900 -5.69935 -5.69923 -1.03883 -1.03881 -0.96088 -0.96083 -0.95262 -0.95259 -0.87949 -0.87948 -0.78107 -0.75559 -0.74504 -0.73297 -0.71556 -0.70771 -0.70404 -0.66349 -0.61911 -0.61908 -0.60851 -0.59717 -0.59650 -0.56340 -0.55942 -0.54932 -0.53754 -0.51984 -0.49859 -0.49587 -0.48704 -0.48599 -0.46071 -0.45685 -0.43154 -0.43146 -0.42005 -0.41991 -0.41281 -0.41280 -0.40791 -0.40122 -0.39739 -0.39275 -0.39222 -0.38926 -0.38336 -0.37652 -0.37199 -0.37140 -0.36853 -0.35897 -0.35116 -0.34851 -0.34375 -0.34234 -0.33833 -0.32769 -0.32731 -0.32384 -0.32343 -0.32232 -0.32125 -0.31222 -0.31121 -0.30884 -0.30511 -0.30067 -0.29946 -0.29127 -0.28171 -0.28154 -0.26989 -0.23480 -0.23478 -0.20705 -0.20367 -0.20208 -0.19943 -0.19400 -0.19381</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="237">-0.04426 -0.04423 -0.03564 -0.01191 -0.01171 0.03328 0.03853 0.03928 0.04029 0.07296 0.07528 0.08245 0.09057 0.09139 0.09304 0.09556 0.10896 0.10961 0.11207 0.11334 0.12138 0.12276 0.12561 0.12784 0.13011 0.13313 0.13483 0.13933 0.14746 0.14791 0.16136 0.16208 0.16464 0.16709 0.16891 0.17567 0.17725 0.18144 0.18398 0.18898 0.19247 0.19487 0.19528 0.20306 0.20494 0.21273 0.21417 0.21447 0.21601 0.22309 0.22614 0.23619 0.23999 0.24120 0.24158 0.25392 0.25541 0.25715 0.25885 0.27170 0.27175 0.28189 0.28384 0.29715 0.30384 0.30575 0.30645 0.30914 0.32362 0.32427 0.32943 0.33523 0.33884 0.34386 0.35571 0.35589 0.36160 0.36770 0.37491 0.37883 0.37946 0.38082 0.39684 0.39899 0.40590 0.41312 0.41745 0.41884 0.42644 0.42858 0.43084 0.43862 0.44069 0.44376 0.45697 0.45702 0.46470 0.46538 0.47189 0.47469 0.48467 0.49065 0.49391 0.49495 0.50909 0.51044 0.51383 0.53490 0.53858 0.54581 0.54842 0.55671 0.56518 0.56948 0.59388 0.59569 0.61429 0.61532 0.62238 0.62368 0.63761 0.64449 0.65178 0.68650 0.68893 0.69964 0.70291 0.72482 0.72865 0.73493 0.74928 0.75789 0.77093 0.78992 0.79777 0.81861 0.82643 0.83585 0.83633 0.84345 0.85763 0.86895 0.87943 0.88912 0.89161 0.90161 0.90481 0.91912 0.92179 0.93891 0.94097 0.95568 0.95887 0.97545 0.97969 0.97985 0.99232 1.00459 1.00471 1.01626 1.02222 1.03054 1.03714 1.04231 1.04354 1.06155 1.07172 1.08926 1.11004 1.11858 1.11904 1.12480 1.12737 1.14792 1.15512 1.15859 1.17154 1.17587 1.19044 1.21600 1.22046 1.23447 1.24671 1.25951 1.27123 1.27678 1.28442 1.29772 1.33852 1.39016 1.39120 1.43760 1.45413 1.56526 1.56798 1.61150 1.61200 1.73865 1.74054 1.75391 1.76881 5.00605 5.13352 5.18071 5.21048 5.23843 5.35007 7.40335 7.44428 22.38687 22.38756 22.45653 22.46011 22.52354 22.52395 22.57928 22.58358 22.59167 22.59173 22.62278 22.62285 22.64661 22.64986 22.67175 22.67198 22.69647 22.69811 31.54087 31.54242 41.45887 41.45893 41.54877 41.54887 41.59262 41.59734 191.64997 191.68558</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="352">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352</array>
                     <array dataType="xsd:string"
                            delimiter="|"
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                        <scalar dataType="xsd:string" dictRef="x:label">22  C  1S</scalar>
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                  </module>
                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
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                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">0.6197 -46.1090 0.2021 -0.2035 -213.7877 -0.0961 0.0264 -42.7902 0.1382 -14.3192</array>
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                  </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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                           </atom>
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                                 y3="0.671767"
                                 z3="-1.846291">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           <atom elementType="O"
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                           </atom>
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                                 y3="-2.446154"
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                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-5.055981"
                                 y3="-2.452043"
                                 z3="0.836661">
                              <property dictRef="g:atomicType">
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                                 x3="4.926205"
                                 y3="-1.580513"
                                 z3="-2.116402">
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                           </atom>
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                                 y3="-1.586322"
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                              </property>
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                                 id="a17"
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                                 y3="-0.45041"
                                 z3="-1.697918">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.953923"
                                 y3="-0.45537"
                                 z3="1.698016">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="3.722272"
                                 y3="0.672142"
                                 z3="0.607908">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-3.722842"
                                 y3="0.667457"
                                 z3="-0.60773">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a21"
                                 x3="2.880459"
                                 y3="1.79975"
                                 z3="-0.012891">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-2.882424"
                                 y3="1.795997"
                                 z3="0.013327">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a23"
                                 x3="6.450346"
                                 y3="-0.86314"
                                 z3="0.602876">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-6.449611"
                                 y3="-0.87018"
                                 z3="-0.603331">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a25"
                                 x3="1.724044"
                                 y3="2.160578"
                                 z3="0.930594">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a26"
                                 x3="-1.726022"
                                 y3="2.157936"
                                 z3="-0.929758">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a27"
                                 x3="3.801932"
                                 y3="3.032448"
                                 z3="-0.240471">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-3.805201"
                                 y3="3.027796"
                                 z3="0.240428">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a29"
                                 x3="4.63097"
                                 y3="-1.78708"
                                 z3="1.252282">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-4.629304"
                                 y3="-1.792518"
                                 z3="-1.252375">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a31"
                                 x3="5.96543"
                                 y3="-3.070924"
                                 z3="-0.82064">
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                                 y3="-3.108431"
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a33"
                                 x3="-5.963056"
                                 y3="-3.077628"
                                 z3="0.820215">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a34"
                                 x3="-4.178745"
                                 y3="-3.11351"
                                 z3="0.721077">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="4.547345"
                                 y3="-2.151555"
                                 z3="-2.979955">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="5.906899"
                                 y3="-1.151191"
                                 z3="-2.386508">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-4.546284"
                                 y3="-2.15706"
                                 z3="2.979873">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-5.906576"
                                 y3="-1.157863"
                                 z3="2.38614">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="2.9000"
                                 y3="-0.72388"
                                 z3="-1.901538">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="4.176273"
                                 y3="0.496227"
                                 z3="-2.220504">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-2.899941"
                                 y3="-0.727969"
                                 z3="1.90183">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-4.177307"
                                 y3="0.491051"
                                 z3="2.220606">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="2.450844"
                                 y3="1.486901"
                                 z3="-0.982035">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-2.452863"
                                 y3="1.483676"
                                 z3="0.982667">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="1.216937"
                                 y3="3.086641"
                                 z3="0.613502">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="2.092808"
                                 y3="2.265549"
                                 z3="1.967507">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-1.220144"
                                 y3="3.084651"
                                 z3="-0.612611">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-2.094492"
                                 y3="2.262308"
                                 z3="-1.966843">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="3.234011"
                                 y3="3.863798"
                                 z3="-0.696166">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="4.645345"
                                 y3="2.780291"
                                 z3="-0.90832">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="4.226607"
                                 y3="3.374696"
                                 z3="0.71977">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-3.238263"
                                 y3="3.859768"
                                 z3="0.696218">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="-4.648601"
                                 y3="2.7749"
                                 z3="0.908013">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="-4.229873"
                                 y3="3.369516"
                                 z3="-0.720003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="8.008989"
                                 y3="-1.344699"
                                 z3="1.704368">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="-8.00776"
                                 y3="-1.353358"
                                 z3="-1.704818">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a25" order="S"/>
                           <bond atomRefs2="a2 a26" order="S"/>
                           <bond atomRefs2="a3 a19" order="S"/>
                           <bond atomRefs2="a4 a20" order="S"/>
                           <bond atomRefs2="a5 a23" order="S"/>
                           <bond atomRefs2="a5 a55" order="S"/>
                           <bond atomRefs2="a6 a24" order="S"/>
                           <bond atomRefs2="a6 a56" order="S"/>
                           <bond atomRefs2="a7 a23" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a12 a30" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a13 a31" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a34" order="S"/>
                           <bond atomRefs2="a14 a33" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a36" order="S"/>
                           <bond atomRefs2="a15 a35" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a38" order="S"/>
                           <bond atomRefs2="a16 a37" order="S"/>
                           <bond atomRefs2="a17 a39" order="S"/>
                           <bond atomRefs2="a17 a40" order="S"/>
                           <bond atomRefs2="a18 a41" order="S"/>
                           <bond atomRefs2="a18 a42" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a21 a27" order="S"/>
                           <bond atomRefs2="a21 a25" order="S"/>
                           <bond atomRefs2="a21 a43" order="S"/>
                           <bond atomRefs2="a22 a28" order="S"/>
                           <bond atomRefs2="a22 a26" order="S"/>
                           <bond atomRefs2="a22 a44" order="S"/>
                           <bond atomRefs2="a25 a46" order="S"/>
                           <bond atomRefs2="a25 a45" order="S"/>
                           <bond atomRefs2="a26 a48" order="S"/>
                           <bond atomRefs2="a26 a47" order="S"/>
                           <bond atomRefs2="a27 a49" order="S"/>
                           <bond atomRefs2="a27 a50" order="S"/>
                           <bond atomRefs2="a27 a51" order="S"/>
                           <bond atomRefs2="a28 a52" order="S"/>
                           <bond atomRefs2="a28 a53" order="S"/>
                           <bond atomRefs2="a28 a54" order="S"/>
                        </bondArray>
                        <formula concise="C 18 H 28 N 2 O 6 S 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">404.3323999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C18H28N2O6S2/c1-11(15(21)19-7-3-5-13(19)17(23)24)9-27-28-10-12(2)16(22)20-8-4-6-14(20)18(25)26/h11-14,23,25H,3-10H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,28,15,16,13,14,17,18,25,26,21,22,11,12,19,20,23,24,9,10,3,4,5,7,6,8,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,25)(24,26)(27,28)/CRV:15.3,16.3,17.3,18.3,21.1,22.1,24.1,26.1/rA:56SSO1O1OOO1O1NNCCCCCCCCC3C3CCC3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;;;;;;;s9;s10;s11;s12;s13;s14;s9s15;s10s16;s3s9;s4s10;s19;s20;s5s7s11;s6s8s12;s1s21;s2s22;s21;s22;s11;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s21;s22;s25;s25;s26;s26;s27;s27;s27;s28;s28;s28;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3231993 0.0534093 0.0510044</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= 312 312 312 312 312 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="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= 27028 NPrTT= 134056 LenC2= 20025 LenP2D= 58083.</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= 352 RedAO= T EigKep= 3.02D-03 NBF= 352</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 352 1.00D-06 EigRej= -1.00D+00 NBFU= 352</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= 313 313 314 314 315 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">-2057.23513688503</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2056.59732846185</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.637808423173</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2057.61646376152</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.019135299664</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2057.81148094294</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.195017181421</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2057.92714081790</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.115659874962</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2057.95242685616</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.025286038262</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2057.95442691171</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002000055545</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2057.95488162367</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000454711962</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2057.95495775589</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000076132222</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2057.95508866300</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000130907104</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2057.95508791372</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000749280</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2057.95509048834</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002574629</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2057.95509236012</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001871776</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2057.95509271826</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000358140</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2057.95509272581</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000007554</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2057.95509272604</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000226</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2057.95509272620</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000165</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2057.95509272618</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000028</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">-2057.95509273</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">2.052160727362e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.100845346536e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.815670158600e+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=      394598 IEndB=      394598 NGot=   939524096 MDV=   939270395</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939270395 LenY=   939146050</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">2.46690706e-04 -8.86963584e-01 -3.92026371e-04</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">16 16 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 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">0.010969836 -0.020074550 0.065766352</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.014252553 -0.016754306 -0.064377028</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006349618 -0.011945857 0.054492671</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006439043 -0.011896419 -0.054473677</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000731920 -0.023103108 0.018161324</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000783571 -0.023073704 -0.018208042</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.031086935 0.030097339 -0.011421412</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.031061927 0.029865742 0.011433612</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009880839 0.004123123 0.002740813</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009768333 0.004113363 -0.002812940</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009100934 0.005337400 0.012595290</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009169289 0.005305285 -0.012619832</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001928724 -0.011129418 -0.007546632</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001879667 -0.011095678 0.007559746</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009069835 0.000494743 -0.005722443</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009112650 0.000370282 0.005685786</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008963538 0.004491153 -0.008566863</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009042281 0.004555659 0.008572029</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001234552 -0.005116799 -0.042867874</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001214519 -0.005790965 0.043145604</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003532212 0.009861356 -0.006738644</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003543534 0.007666297 0.006326297</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.016997119 -0.011942022 0.003804974</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.016881873 -0.011721976 -0.003766259</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.020838494 0.016874455 -0.000721803</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.017336961 0.015519560 -0.000732314</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004617548 0.012082531 -0.001360984</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004912575 0.013524794 0.001553483</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000256498 -0.003631998 0.005138989</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000262903 -0.003606722 -0.005135523</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002772838 -0.004269537 0.002799805</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004254157 -0.003946003 0.001821901</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002721287 -0.004239067 -0.002801069</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004273685 -0.003934269 -0.001838021</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001835310 -0.001631635 -0.005078930</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004806335 0.002053073 -0.000570634</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001848204 -0.001640630 0.005113285</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004793003 0.002034441 0.000576146</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007194505 0.001095478 -0.008538112</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002082647 0.006566896 -0.003200342</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007184077 0.001097297 0.008536730</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002091117 0.006527785 0.003185794</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004008104 -0.003224075 -0.006915135</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003956218 -0.003201216 0.006926835</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002963518 0.002711687 -0.005560761</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002229904 -0.002850484 0.005904187</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003272394 0.002514500 0.005497738</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002282338 -0.002906758 -0.005854203</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001901436 0.005763022 -0.003831124</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005213715 -0.003007335 -0.003797586</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001460067 0.001248620 0.005624129</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001799401 0.005882340 0.003864751</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005135066 -0.003165342 0.003822568</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001435560 0.001190737 -0.005607105</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010633557 0.002972849 0.004948949</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010641023 0.002958067 -0.004934499</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.065766352</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.013670320</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-2058.00348475906</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2058.00368793075</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000203171690</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2058.00368716320</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000767550</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2058.00402782996</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000340666765</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2058.00402395766</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000003872299</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2058.00403039143</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006433770</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2058.00403136476</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000973327</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2058.00403142248</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000057717</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2058.00403142503</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002550</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2058.00403142579</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000766</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2058.00403142596</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000173</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2058.00403142593</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000038</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">-2058.00403143</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">12</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">2.049843453853e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.089455590517e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.760107301006e+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=      394598 IEndB=      394598 NGot=   939524096 MDV=   939270395</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939270395 LenY=   939146050</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="352">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352</array>
                     <array dataType="xsd:string" dictRef="x:label" size="352">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="352">-88.099910 -88.099906 -18.814671 -18.814667 -18.771259 -18.771255 -18.726295 -18.726288 -14.033714 -14.033708 -10.039749 -10.039745 -9.991920 -9.991913 -9.960410 -9.960404 -9.944478 -9.944473 -9.928834 -9.928832 -9.921215 -9.921210 -9.919129 -9.919124 -9.914822 -9.914818 -9.892730 -9.892728 -7.698783 -7.698772 -5.723379 -5.723346 -5.717637 -5.717631 -5.707104 -5.707098 -1.020842 -1.020838 -0.945003 -0.944997 -0.938862 -0.938857 -0.867450 -0.867444 -0.756104 -0.747421 -0.733406 -0.727482 -0.703540 -0.701521 -0.691574 -0.656458 -0.614197 -0.614190 -0.601100 -0.591985 -0.588986 -0.564990 -0.557786 -0.550224 -0.531544 -0.520142 -0.495518 -0.494110 -0.477713 -0.476924 -0.458145 -0.454946 -0.429369 -0.429286 -0.411125 -0.411031 -0.410267 -0.409876 -0.401973 -0.399344 -0.397394 -0.391787 -0.389810 -0.382092 -0.379808 -0.376633 -0.370257 -0.369967 -0.361500 -0.357604 -0.349459 -0.347525 -0.344839 -0.344630 -0.332703 -0.330492 -0.328502 -0.324071 -0.323896 -0.317081 -0.316720 -0.312263 -0.311841 -0.310574 -0.305169 -0.303000 -0.298281 -0.284714 -0.279161 -0.278691 -0.273572 -0.237425 -0.237420 -0.211607 -0.207750 -0.207617 -0.205734 -0.197006 -0.197000 -0.093711 -0.055908 -0.055900 -0.024517 -0.023127 0.005281 0.009499 0.033580 0.033643 0.069798 0.070661 0.074812 0.079572 0.082695 0.086118 0.087922 0.102910 0.103178 0.105523 0.108447 0.114598 0.117044 0.118677 0.121641 0.124354 0.129234 0.130006 0.138796 0.145126 0.145393 0.151117 0.151690 0.153823 0.155640 0.161088 0.165567 0.166445 0.170095 0.171314 0.177683 0.179342 0.185871 0.189333 0.196229 0.196730 0.198589 0.199980 0.200448 0.206349 0.210632 0.211464 0.224934 0.226342 0.231180 0.233215 0.237527 0.243015 0.252927 0.256805 0.260019 0.263134 0.275306 0.275880 0.286419 0.290433 0.293521 0.294585 0.306331 0.310722 0.314217 0.316643 0.319539 0.324878 0.332073 0.345599 0.350128 0.351481 0.353670 0.363675 0.365710 0.371851 0.372702 0.379248 0.386495 0.397367 0.399406 0.406546 0.407070 0.412745 0.416202 0.419607 0.427841 0.436525 0.438971 0.443728 0.445237 0.453339 0.454104 0.461278 0.465924 0.466559 0.469575 0.472474 0.485913 0.492249 0.493454 0.506109 0.512061 0.523620 0.528473 0.528820 0.538249 0.543379 0.553714 0.572142 0.589571 0.591250 0.601608 0.616107 0.617723 0.629985 0.644506 0.653306 0.677441 0.688891 0.692314 0.694647 0.714712 0.716132 0.721700 0.731744 0.745918 0.752998 0.761917 0.763828 0.782057 0.816720 0.821714 0.825780 0.830422 0.837165 0.847022 0.850039 0.874152 0.876583 0.882178 0.898536 0.907258 0.914447 0.926475 0.930276 0.938951 0.943142 0.957316 0.964392 0.970662 0.976762 1.005646 1.009839 1.014186 1.015886 1.030906 1.032912 1.049879 1.066083 1.069051 1.073974 1.079310 1.082619 1.092621 1.106460 1.109922 1.114207 1.133178 1.136071 1.136920 1.149767 1.151191 1.181547 1.191902 1.192166 1.220157 1.220388 1.241158 1.242193 1.254174 1.258409 1.285301 1.286361 1.378674 1.379423 1.395825 1.400990 1.551375 1.552317 1.602046 1.602211 1.738773 1.739613 1.751410 1.752312 5.098542 5.144565 5.146548 5.189193 5.219409 5.233737 7.367895 7.373262 22.375129 22.376758 22.441299 22.442157 22.507967 22.509205 22.570718 22.574980 22.587889 22.588523 22.608751 22.609022 22.623033 22.624314 22.650077 22.650213 22.671320 22.674308 31.530017 31.530107 41.452009 41.452021 41.540832 41.541473 41.590029 41.590217 191.592083 191.598642</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="352">121.096478 121.096478 29.115999 29.115999 29.116978 29.116978 29.117529 29.117529 22.045163 22.045163 15.957109 15.957109 15.956861 15.956869 15.957457 15.957457 15.958712 15.958712 15.956759 15.956840 15.957188 15.957188 15.956969 15.956986 15.957365 15.957365 15.956910 15.956921 18.395567 18.395566 17.454282 17.455405 17.462827 17.462883 17.476650 17.476667 2.508855 2.508857 2.504414 2.504609 2.705864 2.705755 2.036528 2.036527 1.602163 1.533381 1.650939 1.544278 1.579385 1.551957 1.790116 1.719476 1.678755 1.678501 1.652095 1.670527 1.709517 1.742966 1.396741 1.683350 1.596648 1.841316 1.455184 1.428908 1.213619 1.238524 1.179883 1.194898 1.712064 1.714594 1.656552 1.739885 1.474778 1.395795 1.588783 1.671318 1.160802 1.223386 1.386343 1.473642 1.481943 1.310514 1.309716 1.318652 1.456373 1.345356 1.715388 1.672725 1.932760 1.932297 1.471651 1.355984 1.435914 1.461765 1.478041 1.680046 1.557132 1.488976 1.369676 1.298587 1.447858 1.390395 1.496651 1.768968 2.386054 2.343505 1.855891 2.405508 2.405503 1.923341 2.022872 2.023993 1.955333 2.292437 2.292525 2.518391 2.316268 2.316537 2.061171 2.100857 2.018040 2.080717 1.567839 1.571087 1.188538 1.182016 1.239925 1.488505 1.411040 1.139425 1.212869 1.524916 1.568277 1.189608 1.214847 1.210418 1.369650 1.820690 1.590719 1.288507 1.425657 1.495656 1.494727 1.170624 1.295315 1.445528 1.882798 1.760879 1.419202 1.446440 1.137118 1.228967 1.416562 1.435240 1.175551 1.315139 1.155360 1.371060 1.272259 1.375457 1.370650 1.756130 1.527879 1.441524 1.291468 1.473189 1.693317 1.723317 1.545839 1.567081 1.373245 1.379981 1.732308 1.649655 1.248534 1.470414 1.730307 1.668228 1.584898 1.538520 1.800922 1.749300 1.400891 1.411302 1.526922 1.683668 1.776743 1.847693 1.533465 2.111348 2.054346 2.034139 1.951719 1.987083 1.882396 1.967224 1.995090 2.179198 1.929890 2.007581 1.870384 1.944091 2.012462 2.131430 2.056251 2.381390 2.318572 2.021006 2.088190 2.165619 2.239394 2.450379 2.437743 2.177132 2.329161 2.201032 2.762317 2.765836 2.179477 2.330538 2.320178 2.865969 2.934942 2.125535 2.676478 2.629882 2.230617 2.252382 2.250400 2.106139 2.231957 2.223503 2.458169 2.537648 2.549352 2.487206 2.405291 2.390489 2.495826 2.372968 2.562103 2.357238 2.423436 2.489244 2.501096 2.584998 2.788409 2.832088 2.571549 2.437150 2.566375 2.814357 2.917432 2.767765 2.668325 3.102937 2.858296 2.898886 2.876661 2.879671 2.793465 2.931479 2.906891 2.799680 2.954199 2.927809 3.045457 2.879546 2.975605 2.801833 2.930726 2.590041 2.985957 2.971481 3.033158 2.857661 2.962608 2.798412 2.751352 2.820638 2.972462 2.984287 2.700054 2.652082 2.695494 2.764221 2.662502 2.785565 2.763998 2.754658 2.651254 2.719528 2.733275 2.855227 2.775627 2.773551 2.766827 2.872881 2.831498 2.851872 2.845832 2.860699 2.862990 2.929472 2.835227 2.840650 2.886683 2.870901 4.063264 4.048463 4.749528 4.743757 5.194132 5.190266 5.259305 5.258354 13.831792 13.884047 13.879814 13.842006 13.882728 13.827454 29.711811 29.653091 57.408836 57.408636 57.403734 57.403158 57.407695 57.407969 57.403574 57.403732 57.406327 57.406249 57.392830 57.392518 57.397601 57.397307 57.371408 57.371578 57.380230 57.381199 80.073274 80.073132 105.854129 105.854130 105.840599 105.840542 105.842323 105.842423 495.141605 495.149086</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">2.049843453853D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT10651.700S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Tue Sep  5 03:00:35 2017</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="352">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="352">1   S  1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   S  1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S|38  H  1S|2S|39  H  1S|2S|40  H  1S|2S|41  H  1S|2S|42  H  1S|2S|43  H  1S|2S|44  H  1S|2S|45  H  1S|2S|46  H  1S|2S|47  H  1S|2S|48  H  1S|2S|49  H  1S|2S|50  H  1S|2S|51  H  1S|2S|52  H  1S|2S|53  H  1S|2S|54  H  1S|2S|55  H  1S|2S|56  H  1S|2S</array>
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                  </module>
               </property>
               <property>
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                     <list cmlx:templateRef="row">
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="56">S S 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 H H H H H H H H H H H H H H H H H H H H H H H H H H H H</array>
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                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
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               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                     <module cmlx:templateRef="l601.orbital.closedshell">
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                           <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>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="352">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="352">1   S  1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   S  1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S|38  H  1S|2S|39  H  1S|2S|40  H  1S|2S|41  H  1S|2S|42  H  1S|2S|43  H  1S|2S|44  H  1S|2S|45  H  1S|2S|46  H  1S|2S|47  H  1S|2S|48  H  1S|2S|49  H  1S|2S|50  H  1S|2S|51  H  1S|2S|52  H  1S|2S|53  H  1S|2S|54  H  1S|2S|55  H  1S|2S|56  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="352">0.74114 1.22719 0.97964 1.00733 1.08547 0.90903 1.80013 1.80224 1.78939 0.21108 0.21088 0.21343 0.71345 0.74042 0.55902 0.69988 0.71539 0.57627 0.74114 1.22719 0.97964 1.00733 1.08547 0.90904 1.80011 1.80226 1.78939 0.21108 0.21088 0.21343 0.71316 0.74068 0.55907 0.69925 0.71599 0.57632 1.13251 0.85919 0.96993 0.86648 1.11978 1.22578 1.03312 0.40369 0.44139 0.23536 1.13251 0.85919 0.96993 0.86648 1.11954 1.22602 1.03313 0.40366 0.44145 0.23534 1.13237 0.85936 0.95482 0.88916 1.06350 1.20415 1.17672 0.27704 0.44131 0.41363 1.13237 0.85936 0.95482 0.88916 1.06353 1.20409 1.17674 0.27705 0.44130 0.41364 1.13254 0.85914 0.97810 0.85032 1.22371 1.05052 1.09988 0.38241 0.27339 0.37868 1.13254 0.85914 0.97810 0.85031 1.22363 1.05061 1.09988 0.38224 0.27354 0.37870 1.15922 0.83099 0.82272 0.70148 1.10060 1.02283 0.95331 0.32931 0.17094 0.07000 1.15922 0.83099 0.82272 0.70149 1.10080 1.02266 0.95329 0.32959 0.17067 0.06998 1.17433 0.81408 0.73594 0.59617 0.83208 0.83005 0.94707 0.05469 0.04399 0.10803 1.17433 0.81408 0.73594 0.59617 0.83220 0.82996 0.94705 0.05481 0.04390 0.10801 1.17429 0.81419 0.72451 0.65814 0.94351 0.88894 0.82682 0.26022 0.13897 0.04685 1.17429 0.81419 0.72451 0.65814 0.94351 0.88894 0.82681 0.26022 0.13897 0.04685 1.17428 0.81424 0.72363 0.63976 0.90727 0.86488 0.89345 0.18197 0.11834 0.15349 1.17428 0.81424 0.72363 0.63976 0.90736 0.86480 0.89345 0.18209 0.11821 0.15350 1.17434 0.81427 0.73488 0.63263 0.93908 0.93276 0.75668 0.17546 0.15972 0.05892 1.17434 0.81427 0.73488 0.63262 0.93911 0.93273 0.75667 0.17554 0.15964 0.05892 1.17454 0.81405 0.78877 0.25973 0.79106 0.84251 0.84821 0.10348 0.08483 0.03217 1.17454 0.81405 0.78877 0.25975 0.79089 0.84265 0.84822 0.10359 0.08472 0.03217 1.17430 0.81404 0.72428 0.58827 0.85762 0.86529 0.90924 0.03147 0.08364 0.09637 1.17430 0.81404 0.72428 0.58827 0.85763 0.86525 0.90924 0.03145 0.08360 0.09643 1.17472 0.81388 0.81458 0.23398 0.88318 0.78935 0.73875 0.12132 0.10376 0.13674 1.17472 0.81388 0.81458 0.23397 0.88332 0.78921 0.73875 0.12130 0.10377 0.13673 1.17438 0.81411 0.71673 0.81460 0.83652 0.84749 0.93928 0.15086 0.18634 0.25329 1.17438 0.81411 0.71673 0.81460 0.83633 0.84769 0.93930 0.15066 0.18648 0.25336 1.17425 0.81431 0.72506 0.70557 0.90114 0.86741 0.93370 0.18030 0.15555 0.23846 1.17425 0.81431 0.72506 0.70557 0.90106 0.86748 0.93371 0.18021 0.15565 0.23846 0.50835 0.17971 0.50835 0.17972 0.51251 0.24040 0.51292 0.24670 0.51251 0.24039 0.51292 0.24670 0.51322 0.25131 0.51286 0.24277 0.51322 0.25131 0.51286 0.24277 0.51351 0.24376 0.51562 0.24459 0.51351 0.24377 0.51561 0.24458 0.51464 0.22394 0.51464 0.22396 0.51050 0.22540 0.50108 0.19483 0.51050 0.22538 0.50108 0.19484 0.51040 0.27377 0.50922 0.26015 0.50756 0.25154 0.51040 0.27378 0.50922 0.26014 0.50756 0.25154 0.47265 0.14888 0.47265 0.14888</matrix>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <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">S S 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 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">0.018603 0.018569 -0.287238 -0.287245 -0.412057 -0.412066 -0.228688 -0.228684 -0.161413 -0.161407 -0.136436 -0.136447 -0.476447 -0.476441 -0.471316 -0.471317 -0.378729 -0.378723 0.260664 0.260658 -0.144520 -0.144497 0.189758 0.189768 -0.733616 -0.733646 -0.695750 -0.695754 0.311944 0.311934 0.247096 0.240378 0.247106 0.240375 0.235463 0.244367 0.235465 0.244370 0.242727 0.239798 0.242718 0.239801 0.261421 0.261401 0.264104 0.304083 0.264122 0.304082 0.215826 0.230627 0.240900 0.215822 0.230635 0.240905 0.378474 0.378475</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-1.44273681e-04 -9.32638124e-01 -1.95172604e-04</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-0.0004 -2.3705 -0.0005</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.3705</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-173.3393 -165.7418 -185.3896</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-0.0009 -20.5926 -0.0121</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">1.4842 9.0818 -10.5660 -0.0009 -20.5926 -0.0121</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">0.2957 -47.4916 -0.0670 -0.1974 -216.8671 -0.0261 0.0136 -32.9095 -0.0044 8.7907</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-19595.0057 -2870.3856 -1647.0409 -4.5789 608.0686 -5.4371 -0.3249 -229.3294 -0.2803 -4001.5691 -3738.9069 -759.9715 0.3782 -113.6850 -1.7878</array>
                  </list>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:zmat">0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-2058.0040314</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">4.746E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">3.462E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">1.1035026,6.752076,-7.8555786,-0.0006404,-15.3100688,-0.0089836</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C18H28N2O6S2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.0001443 -0.9326381 -0.0001952</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="S"
                        id="a1"
                        x3="0.4132062"
                        y3="0.78947496"
                        z3="1.06044244">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000027137 -0.000029627 -0.000054692</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000034792 -0.000034666 0.000055721</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000081046 -0.000068644 -0.000002601</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000097265 -0.000077695 -0.000003686</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000033938 -0.000058374 0.000025592</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000030235 -0.000051273 -0.000033329</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000000233 -0.000024160 -0.000014992</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000004895 -0.000014413 0.000005689</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000031185 -0.000043030 0.000027024</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000019249 -0.000044916 -0.000023180</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000009068 0.000005712 -0.000035942</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000004477 0.000008296 0.000024710</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000003526 -0.000006849 -0.000001327</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000001846 -0.000003050 0.000000222</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000003789 0.000001146 0.000012300</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000003031 0.000000748 -0.000013259</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000036881 0.000000039 -0.000010375</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000041146 -0.000001035 0.000007522</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000107852 0.000142361 -0.000040084</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000147009 0.000170982 0.000057204</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000046338 -0.000070197 0.000018412</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000059515 -0.000084924 -0.000021892</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000035898 0.000084418 -0.000019829</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000021553 0.000060596 0.000047025</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000029893 0.000059680 -0.000026748</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000038805 0.000068890 0.000019576</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000014855 -0.000009764 -0.000014050</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000021963 -0.000008862 0.000013634</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">0.000010608 0.000012672 -0.000005500</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">-0.000009573 0.000011579 0.000005962</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">-0.000011452 0.000014992 0.000001595</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">-0.000002817 -0.000003233 -0.000007181</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">0.000011289 0.000015034 -0.000002430</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">0.000002230 -0.000003754 0.000007077</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">-0.000000094 0.000006322 0.000008907</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.35" size="3">-0.000006133 0.000001233 -0.000009092</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.36" size="3">0.000000131 0.000006568 -0.000008352</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.37" size="3">0.000005970 0.000001301 0.000009414</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.38" size="3">0.000000988 0.000006213 -0.000006535</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.39" size="3">-0.000000482 -0.000008944 0.000002524</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.40" size="3">-0.000000695 0.000007373 0.000007740</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.41" size="3">0.000000447 -0.000008309 -0.000003215</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.42" size="3">-0.000002711 -0.000008365 -0.000009405</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.43" size="3">0.000002103 -0.000008452 0.000008371</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.44" size="3">0.000005111 -0.000012451 0.000004840</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.45" size="3">0.000008102 -0.000008484 0.000013505</array>
                     </property>
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.54" size="3">-0.000021186 0.000008621 -0.000024506</array>
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                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.55" size="3">0.000021359 0.000008778 0.000024001</array>
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                        z3="-1.0588331"/>
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                        z3="-1.84629072"/>
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                        z3="-0.0812309"/>
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               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
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                  <bond atomRefs2="a2 a26" order="S"/>
                  <bond atomRefs2="a3 a19" order="S"/>
                  <bond atomRefs2="a4 a20" order="S"/>
                  <bond atomRefs2="a5 a23" order="S"/>
                  <bond atomRefs2="a5 a55" order="S"/>
                  <bond atomRefs2="a6 a24" order="S"/>
                  <bond atomRefs2="a6 a56" order="S"/>
                  <bond atomRefs2="a7 a23" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a10 a18" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a11 a29" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a12 a30" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a32" order="S"/>
                  <bond atomRefs2="a13 a31" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a34" order="S"/>
                  <bond atomRefs2="a14 a33" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a36" order="S"/>
                  <bond atomRefs2="a15 a35" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a38" order="S"/>
                  <bond atomRefs2="a16 a37" order="S"/>
                  <bond atomRefs2="a17 a39" order="S"/>
                  <bond atomRefs2="a17 a40" order="S"/>
                  <bond atomRefs2="a18 a41" order="S"/>
                  <bond atomRefs2="a18 a42" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a21 a27" order="S"/>
                  <bond atomRefs2="a21 a25" order="S"/>
                  <bond atomRefs2="a21 a43" order="S"/>
                  <bond atomRefs2="a22 a28" order="S"/>
                  <bond atomRefs2="a22 a26" order="S"/>
                  <bond atomRefs2="a22 a44" order="S"/>
                  <bond atomRefs2="a25 a46" order="S"/>
                  <bond atomRefs2="a25 a45" order="S"/>
                  <bond atomRefs2="a26 a48" order="S"/>
                  <bond atomRefs2="a26 a47" order="S"/>
                  <bond atomRefs2="a27 a49" order="S"/>
                  <bond atomRefs2="a27 a50" order="S"/>
                  <bond atomRefs2="a27 a51" order="S"/>
                  <bond atomRefs2="a28 a52" order="S"/>
                  <bond atomRefs2="a28 a53" order="S"/>
                  <bond atomRefs2="a28 a54" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">404.3323999999997</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C18H28N2O6S2/c1-11(15(21)19-7-3-5-13(19)17(23)24)9-27-28-10-12(2)16(22)20-8-4-6-14(20)18(25)26/h11-14,23,25H,3-10H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,28,15,16,13,14,17,18,25,26,21,22,11,12,19,20,23,24,9,10,3,4,5,7,6,8,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,25)(24,26)(27,28)/CRV:15.3,16.3,17.3,18.3,21.1,22.1,24.1,26.1/rA:56SSO1O1OOO1O1NNCCCCCCCCC3C3CCC3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;;;;;;;s9;s10;s11;s12;s13;s14;s9s15;s10s16;s3s9;s4s10;s19;s20;s5s7s11;s6s8s12;s1s21;s2s22;s21;s22;s11;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s21;s22;s25;s25;s26;s26;s27;s27;s27;s28;s28;s28;s5;s6;/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-KIMIK2161</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000163066</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">5-Sep-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">162</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C18H28N2O6S2)]</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>
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                        x3="0.41321"
                        y3="0.78948"
                        z3="1.06044"/>
                  <atom elementType="S"
                        id="a2"
                        x3="-0.41359"
                        y3="0.78837"
                        z3="-1.05883"/>
                  <atom elementType="O"
                        id="a3"
                        x3="4.02481"
                        y3="0.67661"
                        z3="1.84643"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-4.02522"
                        y3="0.67177"
                        z3="-1.84629"/>
                  <atom elementType="O"
                        id="a5"
                        x3="7.09367"
                        y3="-1.6936"
                        z3="1.52715"/>
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                        id="a6"
                        x3="-7.09212"
                        y3="-1.70137"
                        z3="-1.52752"/>
                  <atom elementType="O"
                        id="a7"
                        x3="7.00812"
                        y3="0.12405"
                        z3="0.08075"/>
                  <atom elementType="O"
                        id="a8"
                        x3="-7.00839"
                        y3="0.11645"
                        z3="-0.08123"/>
                  <atom elementType="N"
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                        x3="4.18199"
                        y3="-0.32131"
                        z3="-0.23169"/>
                  <atom elementType="N"
                        id="a10"
                        x3="-4.18192"
                        y3="-0.3264"
                        z3="0.23174"/>
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                        id="a11"
                        x3="5.04031"
                        y3="-1.39191"
                        z3="0.30869"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-5.03918"
                        y3="-1.39773"
                        z3="-0.30886"/>
                  <atom elementType="C"
                        id="a13"
                        x3="5.05779"
                        y3="-2.44615"
                        z3="-0.83687"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-5.05598"
                        y3="-2.45204"
                        z3="0.83666"/>
                  <atom elementType="C"
                        id="a15"
                        x3="4.92621"
                        y3="-1.58051"
                        z3="-2.1164"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-4.92544"
                        y3="-1.58632"
                        z3="2.11625"/>
                  <atom elementType="C"
                        id="a17"
                        x3="3.9538"
                        y3="-0.45041"
                        z3="-1.69792"/>
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                        id="a18"
                        x3="-3.95392"
                        y3="-0.45537"
                        z3="1.69802"/>
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                        x3="3.72227"
                        y3="0.67214"
                        z3="0.60791"/>
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                        id="a20"
                        x3="-3.72284"
                        y3="0.66746"
                        z3="-0.60773"/>
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                        id="a21"
                        x3="2.88046"
                        y3="1.79975"
                        z3="-0.01289"/>
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                        id="a22"
                        x3="-2.88242"
                        y3="1.7960"
                        z3="0.01333"/>
                  <atom elementType="C"
                        id="a23"
                        x3="6.45035"
                        y3="-0.86314"
                        z3="0.60288"/>
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                        id="a24"
                        x3="-6.44961"
                        y3="-0.87018"
                        z3="-0.60333"/>
                  <atom elementType="C"
                        id="a25"
                        x3="1.72404"
                        y3="2.16058"
                        z3="0.93059"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-1.72602"
                        y3="2.15794"
                        z3="-0.92976"/>
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                        id="a27"
                        x3="3.80193"
                        y3="3.03245"
                        z3="-0.24047"/>
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                        x3="-3.8052"
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                        z3="0.24043"/>
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                        x3="4.63097"
                        y3="-1.78708"
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                        x3="-4.6293"
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                        z3="-1.25238"/>
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                        x3="5.96543"
                        y3="-3.07092"
                        z3="-0.82064"/>
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                        id="a32"
                        x3="4.18118"
                        y3="-3.10843"
                        z3="-0.72112"/>
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                        x3="-5.96306"
                        y3="-3.07763"
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                        id="a34"
                        x3="-4.17875"
                        y3="-3.11351"
                        z3="0.72108"/>
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                        id="a35"
                        x3="4.54734"
                        y3="-2.15156"
                        z3="-2.97996"/>
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                        id="a36"
                        x3="5.9069"
                        y3="-1.15119"
                        z3="-2.38651"/>
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                        id="a37"
                        x3="-4.54628"
                        y3="-2.15706"
                        z3="2.97987"/>
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                        x3="-5.90658"
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                        id="a39"
                        x3="2.9000"
                        y3="-0.72388"
                        z3="-1.90154"/>
                  <atom elementType="H"
                        id="a40"
                        x3="4.17627"
                        y3="0.49623"
                        z3="-2.2205"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-2.89994"
                        y3="-0.72797"
                        z3="1.90183"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-4.17731"
                        y3="0.49105"
                        z3="2.22061"/>
                  <atom elementType="H"
                        id="a43"
                        x3="2.45084"
                        y3="1.4869"
                        z3="-0.98204"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-2.45286"
                        y3="1.48368"
                        z3="0.98267"/>
                  <atom elementType="H"
                        id="a45"
                        x3="1.21694"
                        y3="3.08664"
                        z3="0.6135"/>
                  <atom elementType="H"
                        id="a46"
                        x3="2.09281"
                        y3="2.26555"
                        z3="1.96751"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-1.22014"
                        y3="3.08465"
                        z3="-0.61261"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-2.09449"
                        y3="2.26231"
                        z3="-1.96684"/>
                  <atom elementType="H"
                        id="a49"
                        x3="3.23401"
                        y3="3.8638"
                        z3="-0.69617"/>
                  <atom elementType="H"
                        id="a50"
                        x3="4.64535"
                        y3="2.78029"
                        z3="-0.90832"/>
                  <atom elementType="H"
                        id="a51"
                        x3="4.22661"
                        y3="3.3747"
                        z3="0.71977"/>
                  <atom elementType="H"
                        id="a52"
                        x3="-3.23826"
                        y3="3.85977"
                        z3="0.69622"/>
                  <atom elementType="H"
                        id="a53"
                        x3="-4.6486"
                        y3="2.7749"
                        z3="0.90801"/>
                  <atom elementType="H"
                        id="a54"
                        x3="-4.22987"
                        y3="3.36952"
                        z3="-0.7200"/>
                  <atom elementType="H"
                        id="a55"
                        x3="8.00899"
                        y3="-1.3447"
                        z3="1.70437"/>
                  <atom elementType="H"
                        id="a56"
                        x3="-8.00776"
                        y3="-1.35336"
                        z3="-1.70482"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a25" order="S"/>
                  <bond atomRefs2="a2 a26" order="S"/>
                  <bond atomRefs2="a3 a19" order="S"/>
                  <bond atomRefs2="a4 a20" order="S"/>
                  <bond atomRefs2="a5 a23" order="S"/>
                  <bond atomRefs2="a5 a55" order="S"/>
                  <bond atomRefs2="a6 a24" order="S"/>
                  <bond atomRefs2="a6 a56" order="S"/>
                  <bond atomRefs2="a7 a23" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a10 a18" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a11 a29" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a12 a30" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a32" order="S"/>
                  <bond atomRefs2="a13 a31" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a34" order="S"/>
                  <bond atomRefs2="a14 a33" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a36" order="S"/>
                  <bond atomRefs2="a15 a35" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a38" order="S"/>
                  <bond atomRefs2="a16 a37" order="S"/>
                  <bond atomRefs2="a17 a39" order="S"/>
                  <bond atomRefs2="a17 a40" order="S"/>
                  <bond atomRefs2="a18 a41" order="S"/>
                  <bond atomRefs2="a18 a42" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a21 a27" order="S"/>
                  <bond atomRefs2="a21 a25" order="S"/>
                  <bond atomRefs2="a21 a43" order="S"/>
                  <bond atomRefs2="a22 a28" order="S"/>
                  <bond atomRefs2="a22 a26" order="S"/>
                  <bond atomRefs2="a22 a44" order="S"/>
                  <bond atomRefs2="a25 a46" order="S"/>
                  <bond atomRefs2="a25 a45" order="S"/>
                  <bond atomRefs2="a26 a48" order="S"/>
                  <bond atomRefs2="a26 a47" order="S"/>
                  <bond atomRefs2="a27 a49" order="S"/>
                  <bond atomRefs2="a27 a50" order="S"/>
                  <bond atomRefs2="a27 a51" order="S"/>
                  <bond atomRefs2="a28 a52" order="S"/>
                  <bond atomRefs2="a28 a53" order="S"/>
                  <bond atomRefs2="a28 a54" order="S"/>
               </bondArray>
               <formula concise="C 18 H 28 N 2 O 6 S 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">404.3323999999997</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/C18H28N2O6S2/c1-11(15(21)19-7-3-5-13(19)17(23)24)9-27-28-10-12(2)16(22)20-8-4-6-14(20)18(25)26/h11-14,23,25H,3-10H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,28,15,16,13,14,17,18,25,26,21,22,11,12,19,20,23,24,9,10,3,4,5,7,6,8,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,25)(24,26)(27,28)/CRV:15.3,16.3,17.3,18.3,21.1,22.1,24.1,26.1/rA:56SSO1O1OOO1O1NNCCCCCCCCC3C3CCC3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;;;;;;;s9;s10;s11;s12;s13;s14;s9s15;s10s16;s3s9;s4s10;s19;s20;s5s7s11;s6s8s12;s1s21;s2s22;s21;s22;s11;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s21;s22;s25;s25;s26;s26;s27;s27;s27;s28;s28;s28;s5;s6;/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-15395.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=000163066-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=12</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=21GB</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">000163066</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">32 32 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 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">31.9720718 31.9720718 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 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 0 0 2 2 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">0.000167 0.000035 0.031373 0.010562</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">-2.478344e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">3026.6010543588</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">352</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">808</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">352</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">115</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">115</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">C18H28N2O6S2</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="S"
                                 id="a1"
                                 x3="0.433355"
                                 y3="0.680106"
                                 z3="1.052334">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="-0.432648"
                                 y3="0.679071"
                                 z3="-1.051224">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="4.058859"
                                 y3="0.565235"
                                 z3="1.771153">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-4.058348"
                                 y3="0.564472"
                                 z3="-1.771464">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="7.119852"
                                 y3="-1.806883"
                                 z3="1.395453">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-7.120212"
                                 y3="-1.806755"
                                 z3="-1.395297">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="7.00854"
                                 y3="0.010523"
                                 z3="-0.049491">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-7.008558"
                                 y3="0.011306"
                                 z3="0.0488">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="4.176837"
                                 y3="-0.433201"
                                 z3="-0.309313">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a10"
                                 x3="-4.177032"
                                 y3="-0.433176"
                                 z3="0.309332">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="5.044399"
                                 y3="-1.504208"
                                 z3="0.215271">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-5.044822"
                                 y3="-1.504101"
                                 z3="-0.215028">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="5.039977"
                                 y3="-2.558697"
                                 z3="-0.93019">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-5.040977"
                                 y3="-2.558172"
                                 z3="0.930834">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="4.885176"
                                 y3="-1.693238"
                                 z3="-2.207247">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-4.886189"
                                 y3="-1.692269"
                                 z3="2.207594">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.921379"
                                 y3="-0.562466"
                                 z3="-1.771023">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.921925"
                                 y3="-0.561986"
                                 z3="1.77115">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="3.733378"
                                 y3="0.560694"
                                 z3="0.538463">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-3.733026"
                                 y3="0.560233"
                                 z3="-0.53873">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="2.880856"
                                 y3="1.688681"
                                 z3="-0.066841">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-2.880548"
                                 y3="1.688394"
                                 z3="0.066374">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="6.459971"
                                 y3="-0.976227"
                                 z3="0.483109">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-6.46016"
                                 y3="-0.975766"
                                 z3="-0.483374">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="1.742374"
                                 y3="2.050396"
                                 z3="0.897875">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-1.74164"
                                 y3="2.049447"
                                 z3="-0.898098">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="3.79868"
                                 y3="2.920779"
                                 z3="-0.311755">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-3.798214"
                                 y3="2.920793"
                                 z3="0.310304">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="4.652416"
                                 y3="-1.898942"
                                 z3="1.166382">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-4.652768"
                                 y3="-1.899329"
                                 z3="-1.165906">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="5.947391"
                                 y3="-3.184009"
                                 z3="-0.930684">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="4.165278"
                                 y3="-3.220424"
                                 z3="-0.798048">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-5.948574"
                                 y3="-3.183216"
                                 z3="0.931367">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-4.166434"
                                 y3="-3.220189"
                                 z3="0.799124">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="4.490007"
                                 y3="-2.264228"
                                 z3="-3.063494">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="5.860942"
                                 y3="-1.26456"
                                 z3="-2.495607">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-4.491399"
                                 y3="-2.263059"
                                 z3="3.06415">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-5.861884"
                                 y3="-1.263166"
                                 z3="2.495561">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="2.863821"
                                 y3="-0.835344"
                                 z3="-1.954983">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="4.134679"
                                 y3="0.383931"
                                 z3="-2.297853">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-2.864504"
                                 y3="-0.835176"
                                 z3="1.955418">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-4.135003"
                                 y3="0.384675"
                                 z3="2.297594">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="2.433134"
                                 y3="1.375893"
                                 z3="-1.027774">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-2.433249"
                                 y3="1.376013"
                                 z3="1.027638">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="1.230019"
                                 y3="2.976698"
                                 z3="0.590055">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="2.130389"
                                 y3="2.155356"
                                 z3="1.92774">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-1.229408"
                                 y3="2.975922"
                                 z3="-0.590597">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-2.12924"
                                 y3="2.153829"
                                 z3="-1.928185">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="3.222892"
                                 y3="3.752377"
                                 z3="-0.757005">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="4.629397"
                                 y3="2.66798"
                                 z3="-0.995095">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="4.241315"
                                 y3="3.262967"
                                 z3="0.640362">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-3.222415"
                                 y3="3.752517"
                                 z3="0.755311">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="-4.629224"
                                 y3="2.66854"
                                 z3="0.993488">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="-4.240441"
                                 y3="3.262573"
                                 z3="-0.64215">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="8.03851"
                                 y3="-1.458498"
                                 z3="1.555575">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="-8.03878"
                                 y3="-1.458232"
                                 z3="-1.555637">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a25" order="S"/>
                           <bond atomRefs2="a2 a26" order="S"/>
                           <bond atomRefs2="a3 a19" order="S"/>
                           <bond atomRefs2="a4 a20" order="S"/>
                           <bond atomRefs2="a5 a23" order="S"/>
                           <bond atomRefs2="a5 a55" order="S"/>
                           <bond atomRefs2="a6 a24" order="S"/>
                           <bond atomRefs2="a6 a56" order="S"/>
                           <bond atomRefs2="a7 a23" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a12 a30" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a13 a31" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a34" order="S"/>
                           <bond atomRefs2="a14 a33" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a36" order="S"/>
                           <bond atomRefs2="a15 a35" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a38" order="S"/>
                           <bond atomRefs2="a16 a37" order="S"/>
                           <bond atomRefs2="a17 a39" order="S"/>
                           <bond atomRefs2="a17 a40" order="S"/>
                           <bond atomRefs2="a18 a41" order="S"/>
                           <bond atomRefs2="a18 a42" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a21 a27" order="S"/>
                           <bond atomRefs2="a21 a25" order="S"/>
                           <bond atomRefs2="a21 a43" order="S"/>
                           <bond atomRefs2="a22 a28" order="S"/>
                           <bond atomRefs2="a22 a26" order="S"/>
                           <bond atomRefs2="a22 a44" order="S"/>
                           <bond atomRefs2="a25 a46" order="S"/>
                           <bond atomRefs2="a25 a45" order="S"/>
                           <bond atomRefs2="a26 a48" order="S"/>
                           <bond atomRefs2="a26 a47" order="S"/>
                           <bond atomRefs2="a27 a49" order="S"/>
                           <bond atomRefs2="a27 a50" order="S"/>
                           <bond atomRefs2="a27 a51" order="S"/>
                           <bond atomRefs2="a28 a52" order="S"/>
                           <bond atomRefs2="a28 a53" order="S"/>
                           <bond atomRefs2="a28 a54" order="S"/>
                        </bondArray>
                        <formula concise="C 18 H 28 N 2 O 6 S 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">404.3323999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C18H28N2O6S2/c1-11(15(21)19-7-3-5-13(19)17(23)24)9-27-28-10-12(2)16(22)20-8-4-6-14(20)18(25)26/h11-14,23,25H,3-10H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,28,15,16,13,14,17,18,25,26,21,22,11,12,19,20,23,24,9,10,3,4,5,7,6,8,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,25)(24,26)(27,28)/CRV:15.3,16.3,17.3,18.3,21.1,22.1,24.1,26.1/rA:56SSO1O1OOO1O1NNCCCCCCCCC3C3CCC3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;;;;;;;s9;s10;s11;s12;s13;s14;s9s15;s10s16;s3s9;s4s10;s19;s20;s5s7s11;s6s8s12;s1s21;s2s22;s21;s22;s11;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s21;s22;s25;s25;s26;s26;s27;s27;s27;s28;s28;s28;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3231993 0.0534093 0.0510044</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= 27028 NPrTT= 134056 LenC2= 20025 LenP2D= 58083.</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= 352 RedAO= T EigKep= 3.02D-03 NBF= 352</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 352 1.00D-06 EigRej= -1.00D+00 NBFU= 352</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= 313 314 314 314 315 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">-2057.29265259629</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2056.49953544267</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.793117153625</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2057.65082170803</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.151286265367</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2057.88286998491</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.232048276882</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2057.96747583204</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.084605847121</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2057.99964073182</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.032164899789</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2058.00304605695</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003405325124</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2058.00359364723</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000547590280</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2058.00367497010</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000081322876</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2058.00406639653</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000391426425</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2058.00405490677</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000011489758</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2058.00406839689</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000013490117</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2058.00406850967</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000112777</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2058.00406868122</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000171550</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2058.00406868990</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000008687</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2058.00406869074</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000831</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2058.00406869087</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000134</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2058.00406869082</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000045</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-2058.00406869</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">2.049843322142e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.089455551992e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.760107074730e+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">Keep J ints in memory in canonical form, NReq=1952365862.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      397294 IEndB=      397294 NGot=  2818572288 MDV=   888199739</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   888199739 LenY=   888075394</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">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  62128 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</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= 2818571372 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="9">Keep J ints in memory in canonical form, NReq=1951985178.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 0 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= 600 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 1 NMatS0= 62128 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Symmetry not used in FoFCou.</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="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= 2.73D-14 1.00D-09 XBig12= 3.95D+02 7.80D+00.</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= 2.73D-14 1.00D-09 XBig12= 2.73D+02 3.39D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">168 vectors produced by pass 2 Test12= 2.73D-14 1.00D-09 XBig12= 9.12D-01 1.02D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">168 vectors produced by pass 3 Test12= 2.73D-14 1.00D-09 XBig12= 6.33D-04 1.47D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">101 vectors produced by pass 4 Test12= 2.73D-14 1.00D-09 XBig12= 3.85D-08 9.94D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">8 vectors produced by pass 5 Test12= 2.73D-14 1.00D-09 XBig12= 4.06D-12 1.77D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 2.73D-14 1.00D-09 XBig12= 1.31D-15 1.88D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.07D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 784 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 258.63 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">302.497 0.012 242.162 19.842 0.001 231.241</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">412.430 0.035 424.489 54.628 0.029 507.248</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">PT7274S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Tue Sep  5 03:10:53 2017</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="115">-88.09992 -88.09992 -18.81467 -18.81467 -18.77126 -18.77125 -18.72629 -18.72628 -14.03371 -14.03371 -10.03975 -10.03974 -9.99191 -9.99191 -9.96041 -9.96040 -9.94448 -9.94447 -9.92884 -9.92884 -9.92122 -9.92121 -9.91913 -9.91912 -9.91482 -9.91482 -9.89273 -9.89273 -7.69879 -7.69878 -5.72339 -5.72336 -5.71765 -5.71764 -5.70711 -5.70711 -1.02084 -1.02084 -0.94500 -0.94499 -0.93886 -0.93885 -0.86745 -0.86744 -0.75611 -0.74742 -0.73341 -0.72748 -0.70354 -0.70152 -0.69158 -0.65646 -0.61420 -0.61419 -0.60110 -0.59198 -0.58899 -0.56499 -0.55779 -0.55023 -0.53154 -0.52014 -0.49552 -0.49411 -0.47771 -0.47692 -0.45815 -0.45495 -0.42937 -0.42929 -0.41113 -0.41103 -0.41027 -0.40988 -0.40197 -0.39934 -0.39740 -0.39179 -0.38981 -0.38209 -0.37981 -0.37663 -0.37026 -0.36997 -0.36150 -0.35761 -0.34946 -0.34752 -0.34484 -0.34463 -0.33270 -0.33049 -0.32850 -0.32407 -0.32390 -0.31708 -0.31672 -0.31226 -0.31184 -0.31057 -0.30517 -0.30300 -0.29828 -0.28471 -0.27916 -0.27869 -0.27358 -0.23742 -0.23742 -0.21161 -0.20775 -0.20761 -0.20574 -0.19700 -0.19700</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="237">-0.09372 -0.05591 -0.05590 -0.02451 -0.02312 0.00528 0.00950 0.03358 0.03364 0.06980 0.07066 0.07481 0.07957 0.08270 0.08612 0.08792 0.10291 0.10318 0.10552 0.10845 0.11460 0.11704 0.11868 0.12164 0.12435 0.12924 0.13001 0.13880 0.14513 0.14539 0.15112 0.15169 0.15382 0.15564 0.16109 0.16557 0.16645 0.17010 0.17132 0.17768 0.17934 0.18587 0.18933 0.19623 0.19673 0.19859 0.19998 0.20045 0.20635 0.21063 0.21146 0.22493 0.22634 0.23118 0.23321 0.23753 0.24302 0.25293 0.25681 0.26002 0.26313 0.27531 0.27588 0.28643 0.29045 0.29352 0.29458 0.30633 0.31073 0.31422 0.31665 0.31954 0.32488 0.33207 0.34560 0.35013 0.35148 0.35367 0.36368 0.36571 0.37185 0.37270 0.37925 0.38649 0.39737 0.39940 0.40655 0.40707 0.41275 0.41620 0.41961 0.42784 0.43652 0.43898 0.44373 0.44524 0.45334 0.45411 0.46128 0.46593 0.46657 0.46958 0.47248 0.48591 0.49225 0.49345 0.50611 0.51207 0.52362 0.52847 0.52882 0.53825 0.54338 0.55372 0.57214 0.58957 0.59125 0.60161 0.61611 0.61772 0.62998 0.64450 0.65330 0.67744 0.68889 0.69231 0.69465 0.71471 0.71613 0.72170 0.73174 0.74591 0.75300 0.76192 0.76383 0.78205 0.81672 0.82171 0.82578 0.83042 0.83716 0.84702 0.85004 0.87415 0.87658 0.88218 0.89853 0.90726 0.91446 0.92647 0.93028 0.93895 0.94314 0.95731 0.96439 0.97066 0.97676 1.00565 1.00984 1.01418 1.01589 1.03092 1.03291 1.04988 1.06608 1.06905 1.07397 1.07931 1.08262 1.09262 1.10646 1.10992 1.11421 1.13318 1.13607 1.13692 1.14977 1.15119 1.18155 1.19190 1.19217 1.22016 1.22040 1.24116 1.24219 1.25417 1.25841 1.28530 1.28636 1.37867 1.37942 1.39583 1.40099 1.55138 1.55232 1.60205 1.60221 1.73878 1.73962 1.75141 1.75232 5.09853 5.14456 5.14654 5.18918 5.21939 5.23372 7.36788 7.37325 22.37513 22.37676 22.44130 22.44216 22.50797 22.50920 22.57072 22.57498 22.58789 22.58852 22.60875 22.60902 22.62303 22.62432 22.65008 22.65021 22.67132 22.67431 31.53002 31.53011 41.45201 41.45202 41.54083 41.54148 41.59003 41.59022 191.59207 191.59863</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">S S 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 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">0.018592 0.018559 -0.287272 -0.287281 -0.412057 -0.412066 -0.228703 -0.228698 -0.161474 -0.161470 -0.136448 -0.136456 -0.476461 -0.476454 -0.471291 -0.471291 -0.378748 -0.378745 0.260803 0.260800 -0.144635 -0.144609 0.189784 0.189793 -0.733605 -0.733639 -0.695735 -0.695740 0.311946 0.311934 0.247099 0.240381 0.247108 0.240378 0.235462 0.244363 0.235463 0.244366 0.242744 0.239800 0.242735 0.239803 0.261447 0.261427 0.264108 0.304093 0.264127 0.304094 0.215826 0.230625 0.240903 0.215822 0.230634 0.240908 0.378476 0.378477</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">S S 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</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="28">0.018592 0.018559 -0.287272 -0.287281 -0.033581 -0.033589 -0.228703 -0.228698 -0.161474 -0.161470 0.175498 0.175478 0.011018 0.011031 0.008534 0.008538 0.103795 0.103793 0.260803 0.260800 0.116812 0.116818 0.189784 0.189793 -0.165404 -0.165419 -0.008382 -0.008377</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-7.06407666e-04 -9.32615558e-01 8.24768622e-06</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">3.02497120e+02 1.23120125e-02 2.42162410e+02 1.98415499e+01 1.03510338e-03 2.31241168e+02</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-0.0016 -0.0009 0.0003 5.5362 6.1816 12.1966 15.4338 16.5408 19.8762</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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               <formula convention="iupac:inchi"
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         </module>
      </module>
   </module>
</module>
