<?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-KIMIK2076</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000231909</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">20-Dec-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,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="S"
                        id="a1"
                        x3="2.90878"
                        y3="1.93963"
                        z3="-1.1340"/>
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                        id="a2"
                        x3="0.94055"
                        y3="-3.7630"
                        z3="0.50163"/>
                  <atom elementType="O"
                        id="a3"
                        x3="2.66562"
                        y3="1.75005"
                        z3="-2.55277"/>
                  <atom elementType="O"
                        id="a4"
                        x3="3.84077"
                        y3="2.96705"
                        z3="-0.70749"/>
                  <atom elementType="O"
                        id="a5"
                        x3="5.69076"
                        y3="-1.31032"
                        z3="1.25101"/>
                  <atom elementType="O"
                        id="a6"
                        x3="1.22919"
                        y3="-3.47541"
                        z3="1.89685"/>
                  <atom elementType="O"
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                        x3="0.8832"
                        y3="-5.13617"
                        z3="0.04353"/>
                  <atom elementType="O"
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                        x3="-3.76985"
                        y3="2.86969"
                        z3="-0.19535"/>
                  <atom elementType="O"
                        id="a9"
                        x3="-4.77503"
                        y3="-0.10521"
                        z3="1.04363"/>
                  <atom elementType="N"
                        id="a10"
                        x3="3.52131"
                        y3="0.46262"
                        z3="-0.47033"/>
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                        id="a11"
                        x3="2.15821"
                        y3="-3.04482"
                        z3="-0.47814"/>
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                        x3="-2.33076"
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                        x3="-3.95201"
                        y3="-0.75133"
                        z3="-1.01413"/>
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                        z3="-1.03917"/>
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                        z3="-0.1912"/>
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                  <atom elementType="C"
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                        z3="-1.1159"/>
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                        y3="-1.48753"
                        z3="-0.60369"/>
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                        x3="-3.61307"
                        y3="2.77775"
                        z3="1.00805"/>
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                        x3="-4.86246"
                        y3="-0.06523"
                        z3="-0.17014"/>
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                        x3="-4.7328"
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                        z3="2.00003"/>
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                        x3="-5.89979"
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                        z3="-0.90339"/>
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                        x3="1.9253"
                        y3="-0.59895"
                        z3="-1.42124"/>
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                        y3="-1.1578"
                        z3="-1.91073"/>
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                        z3="0.37407"/>
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                        x3="2.76372"
                        y3="-3.67926"
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                        id="a41"
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                        z3="1.9030"/>
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                        z3="1.72129"/>
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                        y3="2.35492"
                        z3="-2.21202"/>
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                        x3="0.00714"
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                        z3="2.76478"/>
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                        z3="-1.11681"/>
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                        z3="-2.06421"/>
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                        z3="2.12267"/>
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                        z3="2.15772"/>
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                        x3="-2.29799"
                        y3="-1.98603"
                        z3="-2.66789"/>
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                        x3="-3.05596"
                        y3="-1.19198"
                        z3="1.53894"/>
                  <atom elementType="H"
                        id="a52"
                        x3="-2.28025"
                        y3="2.5004"
                        z3="2.60929"/>
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                        id="a53"
                        x3="-4.08689"
                        y3="-0.6695"
                        z3="-2.0273"/>
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                        id="a54"
                        x3="-5.5962"
                        y3="3.36091"
                        z3="1.58957"/>
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                        id="a55"
                        x3="-5.08567"
                        y3="1.77702"
                        z3="2.19925"/>
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                        id="a56"
                        x3="-4.48787"
                        y3="3.27189"
                        z3="2.96422"/>
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                        id="a57"
                        x3="-6.79775"
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                        z3="-0.2794"/>
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                        x3="-5.5077"
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                        z3="-1.11128"/>
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                        id="a59"
                        x3="-6.22902"
                        y3="0.29678"
                        z3="-1.85582"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a1 a17" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a2 a21" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a5 a49" order="S"/>
                  <bond atomRefs2="a8 a30" order="S"/>
                  <bond atomRefs2="a9 a31" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a40" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a12 a30" order="S"/>
                  <bond atomRefs2="a12 a52" order="S"/>
                  <bond atomRefs2="a13 a29" order="S"/>
                  <bond atomRefs2="a13 a31" order="S"/>
                  <bond atomRefs2="a13 a53" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a34" order="S"/>
                  <bond atomRefs2="a14 a35" order="S"/>
                  <bond atomRefs2="a15 a36" order="S"/>
                  <bond atomRefs2="a15 a37" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a38" order="S"/>
                  <bond atomRefs2="a16 a39" order="S"/>
                  <bond atomRefs2="a17 a20" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a18 a42" order="S"/>
                  <bond atomRefs2="a18 a41" order="S"/>
                  <bond atomRefs2="a19 a22" order="S"/>
                  <bond atomRefs2="a19 a43" order="S"/>
                  <bond atomRefs2="a20 a23" order="S"/>
                  <bond atomRefs2="a20 a44" order="S"/>
                  <bond atomRefs2="a21 a26" order="S"/>
                  <bond atomRefs2="a21 a25" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a45" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a23 a46" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a25 a47" order="S"/>
                  <bond atomRefs2="a26 a28" order="S"/>
                  <bond atomRefs2="a26 a48" order="S"/>
                  <bond atomRefs2="a27 a29" order="S"/>
                  <bond atomRefs2="a27 a50" order="S"/>
                  <bond atomRefs2="a28 a29" order="S"/>
                  <bond atomRefs2="a28 a51" order="S"/>
                  <bond atomRefs2="a30 a32" order="S"/>
                  <bond atomRefs2="a31 a33" order="S"/>
                  <bond atomRefs2="a32 a55" order="S"/>
                  <bond atomRefs2="a32 a54" order="S"/>
                  <bond atomRefs2="a32 a56" order="S"/>
                  <bond atomRefs2="a33 a58" order="S"/>
                  <bond atomRefs2="a33 a57" order="S"/>
                  <bond atomRefs2="a33 a59" order="S"/>
               </bondArray>
               <formula concise="C20H26N4O7S2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">472.3665999999997</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/C20H26N4O7S2/c1-15(26)22-17-3-7-19(8-4-17)32(28,29)21-11-12-24(13-14-25)33(30,31)20-9-5-18(6-10-20)23-16(2)27/h3-10,21-23,25H,11-14H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:33,32,27,28,22,23,25,26,19,20,15,14,16,18,31,30,29,24,21,17,11,13,12,10,5,9,8,6,7,3,4,2,1/E:(3,4)(5,6)(7,8)(9,10)(28,29)(30,31)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.3,16.3,17.3,18.3,19.3,20.3,26.1,27.1,28.1,29.1,30.1,31.1/rA:59SSO1O1OO1O1O1O1NNNNCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;;s2;s2;;;s1;s2;;;s10;s11s14;s10;s1;s5s16;s17;s17;s2;s19;s20;s12s22s23;s21;s21;s25;s26;s13s27s28;s8s12;s9s13;s30;s31;s14;s14;s15;s15;s16;s16;s11;s18;s18;s19;s20;s22;s23;s25;s26;s5;s27;s28;s12;s13;s32;s32;s32;s33;s33;s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
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            </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-608.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=000231909.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000231909</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
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                            dataType="xsd:integer"
                            dictRef="x:x"
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                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="59">32 32 16 16 16 16 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="59">31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="59">0 0 0 0 0 0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="59">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="60">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="60">1 1 1 1 2 2 2 2 5 5 8 9 10 10 11 11 12 12 12 13 13 13 14 14 14 15 15 16 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 25 25 26 26 27 27 28 28 30 31 32 32 32 33 33 33</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="60">3 4 10 17 6 7 11 21 18 49 30 31 14 16 15 40 24 30 52 29 31 53 15 34 35 36 37 18 38 39 19 20 41 42 22 43 23 44 25 26 24 45 24 46 27 47 28 48 29 50 29 51 32 33 54 55 56 57 58 59</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="60">1.4519 1.4512 1.7312 1.7209 1.4535 1.4487 1.72 1.7217 1.4463 0.976 1.2171 1.2176 1.4891 1.4871 1.4837 1.0276 1.4226 1.4198 1.0255 1.4237 1.4184 1.0254 1.5469 1.114 1.1133 1.1192 1.1134 1.5378 1.1183 1.1176 1.3997 1.4017 1.1037 1.104 1.3917 1.095 1.3915 1.0989 1.3996 1.401 1.4155 1.0872 1.4082 1.0954 1.392 1.0953 1.392 1.0985 1.415 1.0872 1.4077 1.095 1.4964 1.4966 1.1017 1.1128 1.0954 1.1016 1.1125 1.0953</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="60">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="103">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="103">3 3 3 4 4 10 6 6 6 7 7 11 18 1 1 14 2 2 15 24 24 30 29 29 31 10 10 10 15 15 34 11 11 11 14 14 36 10 10 10 18 18 38 1 1 19 5 5 5 16 16 41 17 17 22 17 17 23 2 2 25 19 19 24 20 20 24 12 12 22 21 21 27 21 21 28 25 25 29 26 26 29 13 13 27 8 8 12 9 9 13 30 30 30 54 54 55 31 31 31 57 57 58</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="103">1 1 1 1 1 1 2 2 2 2 2 2 5 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 32 32 32 32 32 32 33 33 33 33 33 33</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="103">4 10 17 10 17 17 7 11 21 11 21 21 49 14 16 16 15 40 40 30 52 52 31 53 53 15 34 35 34 35 35 14 36 37 36 37 37 18 38 39 38 39 39 19 20 20 16 41 42 41 42 42 22 43 43 23 44 44 25 26 26 24 45 45 24 46 46 22 23 23 27 47 47 28 48 48 29 50 50 29 51 51 27 28 28 12 32 32 13 33 33 54 55 56 55 56 56 57 58 59 58 59 59</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="103">119.1559 108.8122 108.2481 105.3143 110.8987 103.1952 119.9297 108.8801 108.0106 104.1037 110.961 103.7001 110.3416 115.9183 116.4306 114.8525 118.4347 117.1445 112.2856 126.652 115.6261 117.6159 126.5744 115.6036 117.7035 109.4831 109.725 112.035 109.4755 110.0425 106.008 108.1867 111.8107 111.1862 109.9884 110.0686 105.597 110.3991 110.6008 111.9684 108.9757 108.2919 106.4726 120.8729 119.4252 119.6951 104.4833 109.1855 108.3315 112.8909 111.6766 110.0202 120.5708 120.1713 119.2575 120.7841 119.7692 119.4465 120.7984 119.4804 119.7209 119.4138 119.6978 120.8883 119.3353 120.2876 120.3765 117.1649 122.6383 120.1966 120.5446 120.2443 119.2104 120.7843 119.7769 119.4382 119.3954 119.6673 120.9373 119.2974 120.2894 120.4128 117.1453 122.609 120.2432 122.0692 123.8691 114.047 122.0852 123.749 114.1484 110.5671 109.4991 115.2253 106.3219 107.168 107.6464 110.5911 109.3953 115.2885 106.3617 107.1657 107.6256</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="103">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="139">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="139">3 3 4 4 17 17 3 3 4 4 10 10 6 6 7 7 21 21 6 6 7 7 11 11 49 49 49 1 1 1 16 16 16 1 1 1 14 14 14 2 2 2 40 40 40 30 30 52 52 24 24 52 52 31 31 53 53 29 29 53 53 10 10 10 34 34 34 35 35 35 10 10 10 38 38 38 39 39 39 1 1 20 20 1 1 19 19 17 17 43 43 17 17 44 44 2 2 26 26 2 2 25 25 19 19 45 45 20 20 46 46 21 21 47 47 21 21 48 48 25 25 50 50 26 26 51 51 8 8 8 12 12 12 9 9 9 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="139">1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 5 5 5 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 30 30 30 30 30 30 31 31 31 31 31 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="139">10 10 10 10 10 10 17 17 17 17 17 17 11 11 11 11 11 11 21 21 21 21 21 21 18 18 18 14 14 14 14 14 14 16 16 16 16 16 16 15 15 15 15 15 15 24 24 24 24 30 30 30 30 29 29 29 29 31 31 31 31 15 15 15 15 15 15 15 15 15 18 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 25 25 25 25 26 26 26 26 24 24 24 24 24 24 24 24 27 27 27 27 28 28 28 28 29 29 29 29 29 29 29 29 32 32 32 32 32 32 33 33 33 33 33 33</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="139">14 16 14 16 14 16 19 20 19 20 19 20 15 40 15 40 15 40 25 26 25 26 25 26 16 41 42 15 34 35 15 34 35 18 38 39 18 38 39 14 36 37 14 36 37 22 23 22 23 8 32 8 32 27 28 27 28 9 33 9 33 11 36 37 11 36 37 11 36 37 5 41 42 5 41 42 5 41 42 22 43 22 43 23 44 23 44 24 45 24 45 24 46 24 46 27 47 27 47 28 48 28 48 12 23 12 23 12 22 12 22 29 50 29 50 29 51 29 51 13 28 13 28 13 27 13 27 54 55 56 54 55 56 57 58 59 57 58 59</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="139">-36.0912 103.6726 -164.9143 -25.1504 78.721 -141.5151 168.8759 -12.0734 -58.6693 120.3813 53.6585 -127.2909 -24.5145 115.1483 -153.5368 -13.874 90.3018 -130.0354 167.723 -12.4559 -58.9333 120.8878 52.2882 -127.8908 -177.2686 -56.2546 63.557 -147.3829 -27.2143 90.248 72.2194 -167.6119 -50.1497 123.8979 3.2068 -115.366 -95.9136 143.3953 24.8226 -133.3765 105.357 -12.3988 85.1216 -36.1449 -153.9007 -178.7165 1.1405 -2.5734 177.2836 -2.3193 176.3382 -178.3946 0.2629 -178.9694 0.4476 -3.0419 176.375 -3.9978 174.5343 -179.8495 -1.3174 172.0254 -65.587 50.3564 51.7044 174.092 -69.9646 -64.4235 57.9641 173.9075 105.8007 -12.7211 -137.3126 -132.5417 108.9366 -15.655 -17.1075 -135.6293 99.7791 179.693 -0.5432 0.6449 -179.5913 -179.3305 0.8376 -0.2685 179.8996 -0.4012 179.6204 179.8328 -0.1455 -0.3417 179.3793 179.4907 -0.7883 -179.1007 0.5789 1.0787 -179.2418 179.5565 -0.143 -0.6205 179.68 179.6447 -0.216 -0.3772 179.7621 -179.2687 0.5842 1.0106 -179.1366 -0.4191 179.5916 179.8981 -0.0913 -0.4874 179.2641 179.213 -1.0354 178.7313 -0.7002 -1.2795 179.289 -178.2508 1.1487 1.998 -178.6026 -25.3255 91.5013 -147.0119 156.0447 -87.1286 34.3582 -26.3449 90.4823 -148.0935 155.1509 -88.022 33.4022</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="139">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">312</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">354</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">59</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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= 33411 NPrTT= 168100 LenC2= 26927 LenP2D= 78449.</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= 398 RedAO= T EigKep= 4.70D-04 NBF= 398</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 398 1.00D-06 EigRej= -1.00D+00 NBFU= 398</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 41 out of a maximum of 312</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:newval" size="302">3.09193 3.08480 3.64843 3.54516 3.09097 3.07544 3.54214 3.54302 2.78751 1.86960 2.39638 2.39642 2.81791 2.81104 2.81548 1.96633 2.68049 2.64706 1.93229 2.68014 2.64312 1.93243 2.92208 2.09273 2.09056 2.08838 2.08728 2.89253 2.09239 2.09805 2.65617 2.65207 2.09529 2.09896 2.65586 2.06668 2.66527 2.06925 2.65601 2.65113 2.69389 2.07296 2.68810 2.06118 2.65611 2.06685 2.66494 2.06940 2.69336 2.07292 2.68825 2.06114 2.87501 2.87581 2.08301 2.09117 2.08614 2.08045 2.09069 2.08682 2.11691 1.95888 1.85788 1.82881 1.90492 1.76495 2.11236 1.95691 1.86396 1.81671 1.93593 1.74368 1.91727 1.92893 1.91720 2.03369 1.97008 1.80895 1.95757 2.25363 2.01298 2.01638 2.25136 2.01220 2.01678 1.89931 1.93823 1.90807 1.92646 1.91878 1.87291 1.87582 1.97502 1.89317 1.90117 1.91277 1.90520 1.92771 1.87726 1.96465 1.89612 1.90293 1.89364 2.07378 2.06193 2.14691 1.87959 1.94126 1.92586 1.91196 1.89275 1.91153 2.05807 2.11092 2.11412 2.07617 2.09195 2.11494 2.06925 2.06472 2.14897 2.10575 2.08343 2.09400 2.08567 2.11499 2.08251 2.04256 2.14693 2.09369 2.05677 2.10938 2.11703 2.07524 2.09071 2.11722 2.10503 2.08411 2.09402 2.08484 2.11583 2.08252 2.04246 2.14559 2.09511 2.14954 2.13393 1.99932 2.15113 2.13679 1.99453 1.90572 1.87964 1.98772 1.88382 1.90065 1.90365 1.90728 1.87804 1.98163 1.89290 1.90347 1.89860 -0.48430 1.78359 -2.81409 -0.54619 1.48946 -2.52583 -3.01228 0.09408 -0.69954 2.40681 1.22192 -1.95491 -0.55563 1.56639 -2.86838 -0.74636 1.41326 -2.74790 -3.07660 0.04161 -0.74175 2.37645 1.16675 -1.99823 -3.12670 -1.03155 1.09357 -2.06831 0.05566 2.11896 2.01061 -2.14860 -0.08530 2.60599 0.53936 -1.54566 -1.46710 2.74945 0.66443 -3.11761 1.06588 -1.05089 1.12989 -0.96981 -3.08658 3.13352 -0.00460 -0.03049 3.11457 -0.02905 3.08282 3.13500 -0.03632 -3.09418 0.04039 -0.03810 3.09646 -0.08313 3.01802 -3.13902 -0.03787 -3.06135 -0.91550 1.16781 1.09071 -3.04662 -0.96332 -0.97209 1.17377 -3.02611 1.24111 -0.87247 -2.95795 -2.98700 1.18261 -0.90287 -0.92632 -3.03990 1.15781 3.11803 -0.01012 0.01349 -3.11465 -3.11507 0.01011 -0.01029 3.11489 -0.00387 3.14057 3.12424 -0.01450 -0.00261 3.13344 -3.12756 0.00849 3.14099 -0.00438 0.02399 -3.12139 -3.13733 -0.00224 -0.02026 3.11482 3.13650 -0.00845 -0.00796 3.13027 -3.13346 0.01170 0.01357 -3.12445 -0.00390 3.13136 3.14149 -0.00644 -0.00372 3.13833 -3.13870 0.00334 3.11576 -0.01902 -0.01946 3.12894 -3.11157 0.02279 0.02958 -3.11924 -0.78618 1.25507 -2.91468 2.38484 -1.85710 0.25634 -0.59814 1.45384 -2.72725 2.58352 -1.64769 0.45441</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">0.000072 0.000012 0.004368 0.000974</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">-1.135024e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="60">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="60">1 1 1 1 2 2 2 2 5 5 8 9 10 10 11 11 12 12 12 13 13 13 14 14 14 15 15 16 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 25 25 26 26 27 27 28 28 30 31 32 32 32 33 33 33</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="60">3 4 10 17 6 7 11 21 18 49 30 31 14 16 15 40 24 30 52 29 31 53 15 34 35 36 37 18 38 39 19 20 41 42 22 43 23 44 25 26 24 45 24 46 27 47 28 48 29 50 29 51 32 33 54 55 56 57 58 59</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="60">1.6361 1.6324 1.9306 1.8762 1.6356 1.6274 1.8746 1.875 1.4751 0.9894 1.2681 1.2681 1.4912 1.4876 1.4898 1.0406 1.4185 1.4008 1.0225 1.4183 1.3987 1.0226 1.5463 1.1074 1.1063 1.1051 1.1046 1.5307 1.1072 1.1102 1.4056 1.4034 1.1088 1.1107 1.4054 1.0936 1.4104 1.095 1.4055 1.4029 1.4255 1.097 1.4225 1.0907 1.4056 1.0937 1.4102 1.0951 1.4253 1.0969 1.4226 1.0907 1.5214 1.5218 1.1023 1.1066 1.1039 1.1009 1.1063 1.1043</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="60">-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 =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="103">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="103">3 3 3 4 4 10 6 6 6 7 7 11 18 1 1 14 2 2 15 24 24 30 29 29 31 10 10 10 15 15 34 11 11 11 14 14 36 10 10 10 18 18 38 1 1 19 5 5 5 16 16 41 17 17 22 17 17 23 2 2 25 19 19 24 20 20 24 12 12 22 21 21 27 21 21 28 25 25 29 26 26 29 13 13 27 8 8 12 9 9 13 30 30 30 54 54 55 31 31 31 57 57 58</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="103">1 1 1 1 1 1 2 2 2 2 2 2 5 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 32 32 32 32 32 32 33 33 33 33 33 33</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="103">4 10 17 10 17 17 7 11 21 11 21 21 49 14 16 16 15 40 40 30 52 52 31 53 53 15 34 35 34 35 35 14 36 37 36 37 37 18 38 39 38 39 39 19 20 20 16 41 42 41 42 42 22 43 43 23 44 44 25 26 26 24 45 45 24 46 46 22 23 23 27 47 47 28 48 48 29 50 50 29 51 51 27 28 28 12 32 32 13 33 33 54 55 56 55 56 56 57 58 59 58 59 59</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="103">121.2959 112.2168 106.4441 104.7925 109.1399 101.1377 121.0372 112.1147 106.801 104.0901 110.914 99.9061 109.8518 110.5154 109.8479 116.5178 112.8716 103.6452 112.1713 129.1247 115.335 115.529 128.9914 115.2918 115.5533 108.8249 111.0556 109.3184 110.386 109.933 107.3066 107.481 113.1615 108.4692 108.9238 109.5998 109.155 110.449 107.5647 112.5608 108.6409 109.0338 108.4929 118.8248 118.1311 123.0113 107.689 111.2255 110.3446 109.5427 108.4511 109.526 117.917 120.9522 121.1263 118.9541 119.8601 121.1789 118.5598 118.298 123.1279 120.6519 119.371 119.9769 119.5012 121.1769 119.3212 117.0297 123.0118 119.9582 117.8431 120.8596 121.297 118.9021 119.7906 121.3063 120.6104 119.4109 119.9777 119.4527 121.2258 119.3215 117.0254 122.9329 120.0405 123.1601 122.2666 114.5508 123.2501 122.4312 114.2764 109.1919 107.6937 113.8855 107.936 108.8985 109.073 109.2827 107.5994 113.5407 108.455 109.0598 108.782</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="103">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-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</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="138">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="138">3 3 4 4 17 17 3 3 4 4 10 10 6 6 7 7 21 21 6 6 7 7 11 11 49 49 49 1 1 1 16 16 16 1 1 1 14 14 14 2 2 2 40 40 40 30 30 52 52 24 24 52 52 31 31 53 53 29 29 53 53 10 10 10 34 34 34 35 35 35 10 10 10 38 38 38 39 39 39 1 1 20 20 1 1 19 19 17 17 43 43 17 17 44 44 2 2 26 26 2 2 25 25 19 19 45 45 20 20 46 46 21 21 47 47 21 21 48 48 25 25 50 50 26 26 51 51 8 8 8 12 12 12 9 9 9 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="138">1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 5 5 5 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 30 30 30 30 30 30 31 31 31 31 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="138">10 10 10 10 10 10 17 17 17 17 17 17 11 11 11 11 11 11 21 21 21 21 21 21 18 18 18 14 14 14 14 14 14 16 16 16 16 16 16 15 15 15 15 15 15 24 24 24 24 30 30 30 30 29 29 29 29 31 31 31 31 15 15 15 15 15 15 15 15 15 18 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 25 25 25 25 26 26 26 26 24 24 24 24 24 24 24 24 27 27 27 27 28 28 28 28 29 29 29 29 29 29 29 29 32 32 32 32 32 32 33 33 33 33 33</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="138">14 16 14 16 14 16 19 20 19 20 19 20 15 40 15 40 15 40 25 26 25 26 25 26 16 41 42 15 34 35 15 34 35 18 38 39 18 38 39 14 36 37 14 36 37 22 23 22 23 8 32 8 32 27 28 27 28 9 33 9 33 11 36 37 11 36 37 11 36 37 5 41 42 5 41 42 5 41 42 22 43 22 43 23 44 23 44 24 45 24 45 24 46 24 46 27 47 27 47 28 48 28 48 12 23 12 23 12 22 12 22 29 50 29 50 29 51 29 51 13 28 13 28 13 27 13 27 54 55 56 54 55 56 57 58 59 57 58</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="138">-27.7136 102.219 -161.2018 -31.2692 85.3692 -144.6982 -172.6631 5.3159 -40.1515 137.8274 69.9554 -112.0656 -31.8465 89.7463 -164.3625 -42.7697 80.9643 -157.443 -176.2607 2.4088 -42.4758 136.1937 66.8718 -114.4587 -179.165 -59.13 62.6342 -118.4849 3.2239 121.4364 115.2268 -123.0643 -4.8518 149.3065 30.8922 -88.5654 -84.0731 157.5126 38.055 -178.6403 61.0582 -60.2174 64.7197 -55.5818 -176.8574 179.5608 -0.2318 -1.7353 178.4721 -1.705 176.6039 179.5931 -2.0979 -177.2569 2.3368 -2.1628 177.431 -4.7786 172.9062 -179.8621 -2.1773 -175.4138 -52.4641 66.8952 62.4706 -174.5798 -55.2204 -55.7165 67.2331 -173.4075 71.1018 -49.992 -169.4849 -171.1432 67.763 -51.7299 -53.0774 -174.1712 66.3358 178.6475 -0.5875 0.773 -178.462 -178.4681 0.5912 -0.5797 178.4796 -0.2308 179.9344 179.0028 -0.8321 -0.1606 179.5289 -179.2071 0.4824 179.9769 -0.2383 1.3757 -178.8395 -179.7652 -0.1383 -1.1606 178.4663 179.7241 -0.4766 -0.442 179.3572 -179.5399 0.6733 0.7647 -179.0221 -0.2236 179.4083 179.9926 -0.3755 -0.2164 179.8095 -179.8375 0.1885 178.5135 -1.0926 -1.1163 179.2776 -178.2716 1.3103 1.7029 -178.7151 -44.9759 71.9805 -166.9286 136.6983 -106.3454 14.7456 -34.2816 83.2876 -156.2726 148.0124 -94.4185</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="138">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S"
                                 id="a1"
                                 x3="2.908782"
                                 y3="1.939626"
                                 z3="-1.134003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="0.940551"
                                 y3="-3.763001"
                                 z3="0.501628">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.665615"
                                 y3="1.750046"
                                 z3="-2.552769">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="3.840771"
                                 y3="2.967051"
                                 z3="-0.707494">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="5.690755"
                                 y3="-1.310319"
                                 z3="1.251006">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="1.229192"
                                 y3="-3.475411"
                                 z3="1.896854">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="0.883204"
                                 y3="-5.136172"
                                 z3="0.043531">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-3.769853"
                                 y3="2.869685"
                                 z3="-0.195354">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-4.775028"
                                 y3="-0.105214"
                                 z3="1.043627">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a10"
                                 x3="3.521309"
                                 y3="0.462624"
                                 z3="-0.470325">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a11"
                                 x3="2.158214"
                                 y3="-3.044816"
                                 z3="-0.478141">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a12"
                                 x3="-2.330757"
                                 y3="2.594509"
                                 z3="1.589375">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a13"
                                 x3="-3.952013"
                                 y3="-0.751333"
                                 z3="-1.01413">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.953942"
                                 y3="-0.791201"
                                 z3="-1.039167">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.901077"
                                 y3="-1.878605"
                                 z3="0.059751">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="4.98129"
                                 y3="0.417646"
                                 z3="-0.191202">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="1.389578"
                                 y3="2.123791"
                                 z3="-0.346769">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="5.234395"
                                 y3="0.061762"
                                 z3="1.283258">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="1.295586"
                                 y3="2.091899"
                                 z3="1.049363">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="0.235725"
                                 y3="2.328012"
                                 z3="-1.115895">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-0.489441"
                                 y3="-2.908395"
                                 z3="0.066723">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="0.064674"
                                 y3="2.247844"
                                 z3="1.679645">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-1.00501"
                                 y3="2.494212"
                                 z3="-0.508264">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-1.097055"
                                 y3="2.448537"
                                 z3="0.89616">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-0.871211"
                                 y3="-2.785847"
                                 z3="-1.274228">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-1.280576"
                                 y3="-2.332882"
                                 z3="1.069497">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-2.018359"
                                 y3="-2.077884"
                                 z3="-1.6213">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-2.437155"
                                 y3="-1.628251"
                                 z3="0.747923">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-2.804692"
                                 y3="-1.487526"
                                 z3="-0.603693">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="-3.613071"
                                 y3="2.777754"
                                 z3="1.008052">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="-4.862459"
                                 y3="-0.065225"
                                 z3="-0.170135">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a32"
                                 x3="-4.732799"
                                 y3="2.813401"
                                 z3="2.000028">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a33"
                                 x3="-5.899791"
                                 y3="0.726025"
                                 z3="-0.903389">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="1.925295"
                                 y3="-0.598947"
                                 z3="-1.421241">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="3.541649"
                                 y3="-1.157797"
                                 z3="-1.910728">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="3.938881"
                                 y3="-2.155637"
                                 z3="0.374073">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="2.409288"
                                 y3="-1.474842"
                                 z3="0.973435">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="5.454956"
                                 y3="1.406017"
                                 z3="-0.413189">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="5.505871"
                                 y3="-0.335539"
                                 z3="-0.828886">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="2.763721"
                                 y3="-3.679262"
                                 z3="-1.013738">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="4.323454"
                                 y3="0.126539"
                                 z3="1.903002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="6.034549"
                                 y3="0.683619"
                                 z3="1.721293">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="2.193003"
                                 y3="1.939553"
                                 z3="1.658023">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="0.30837"
                                 y3="2.354921"
                                 z3="-2.212017">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="0.007137"
                                 y3="2.214509"
                                 z3="2.764778">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-1.89995"
                                 y3="2.663426"
                                 z3="-1.116813">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-0.265722"
                                 y3="-3.242995"
                                 z3="-2.064211">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-0.9846"
                                 y3="-2.433017"
                                 z3="2.122669">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="5.837499"
                                 y3="-1.640477"
                                 z3="2.157715">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-2.297991"
                                 y3="-1.986026"
                                 z3="-2.667894">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-3.05596"
                                 y3="-1.191975"
                                 z3="1.538936">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-2.280246"
                                 y3="2.5004"
                                 z3="2.609291">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="-4.086889"
                                 y3="-0.669498"
                                 z3="-2.0273">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="-5.596201"
                                 y3="3.360905"
                                 z3="1.589569">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="-5.085668"
                                 y3="1.777024"
                                 z3="2.199255">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="-4.48787"
                                 y3="3.271892"
                                 z3="2.964215">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a57"
                                 x3="-6.797746"
                                 y3="0.859879"
                                 z3="-0.279395">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a58"
                                 x3="-5.507696"
                                 y3="1.746201"
                                 z3="-1.111283">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a59"
                                 x3="-6.229023"
                                 y3="0.296784"
                                 z3="-1.855822">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a1 a17" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a2 a21" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a49" order="S"/>
                           <bond atomRefs2="a8 a30" order="S"/>
                           <bond atomRefs2="a9 a31" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a40" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a12 a30" order="S"/>
                           <bond atomRefs2="a12 a52" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                           <bond atomRefs2="a13 a31" order="S"/>
                           <bond atomRefs2="a13 a53" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a34" order="S"/>
                           <bond atomRefs2="a14 a35" order="S"/>
                           <bond atomRefs2="a15 a36" order="S"/>
                           <bond atomRefs2="a15 a37" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a38" order="S"/>
                           <bond atomRefs2="a16 a39" order="S"/>
                           <bond atomRefs2="a17 a20" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a18 a42" order="S"/>
                           <bond atomRefs2="a18 a41" order="S"/>
                           <bond atomRefs2="a19 a22" order="S"/>
                           <bond atomRefs2="a19 a43" order="S"/>
                           <bond atomRefs2="a20 a23" order="S"/>
                           <bond atomRefs2="a20 a44" order="S"/>
                           <bond atomRefs2="a21 a26" order="S"/>
                           <bond atomRefs2="a21 a25" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a22 a45" order="S"/>
                           <bond atomRefs2="a23 a24" order="S"/>
                           <bond atomRefs2="a23 a46" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a25 a47" order="S"/>
                           <bond atomRefs2="a26 a28" order="S"/>
                           <bond atomRefs2="a26 a48" order="S"/>
                           <bond atomRefs2="a27 a29" order="S"/>
                           <bond atomRefs2="a27 a50" order="S"/>
                           <bond atomRefs2="a28 a29" order="S"/>
                           <bond atomRefs2="a28 a51" order="S"/>
                           <bond atomRefs2="a30 a32" order="S"/>
                           <bond atomRefs2="a31 a33" order="S"/>
                           <bond atomRefs2="a32 a55" order="S"/>
                           <bond atomRefs2="a32 a54" order="S"/>
                           <bond atomRefs2="a32 a56" order="S"/>
                           <bond atomRefs2="a33 a58" order="S"/>
                           <bond atomRefs2="a33 a57" order="S"/>
                           <bond atomRefs2="a33 a59" order="S"/>
                        </bondArray>
                        <formula concise="C20H26N4O7S2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">472.3665999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C20H26N4O7S2/c1-15(26)22-17-3-7-19(8-4-17)32(28,29)21-11-12-24(13-14-25)33(30,31)20-9-5-18(6-10-20)23-16(2)27/h3-10,21-23,25H,11-14H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:33,32,27,28,22,23,25,26,19,20,15,14,16,18,31,30,29,24,21,17,11,13,12,10,5,9,8,6,7,3,4,2,1/E:(3,4)(5,6)(7,8)(9,10)(28,29)(30,31)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.3,16.3,17.3,18.3,19.3,20.3,26.1,27.1,28.1,29.1,30.1,31.1/rA:59SSO1O1OO1O1O1O1NNNNCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;;s2;s2;;;s1;s2;;;s10;s11s14;s10;s1;s5s16;s17;s17;s2;s19;s20;s12s22s23;s21;s21;s25;s26;s13s27s28;s8s12;s9s13;s30;s31;s14;s14;s15;s15;s16;s16;s11;s18;s18;s19;s20;s22;s23;s25;s26;s5;s27;s28;s12;s13;s32;s32;s32;s33;s33;s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1469711 0.0875333 0.0638379</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                                 z3="-0.748195">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a12"
                                 x3="-2.251049"
                                 y3="2.86272"
                                 z3="1.459027">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a13"
                                 x3="-4.353793"
                                 y3="-1.07462"
                                 z3="-0.861954">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.367114"
                                 y3="-0.689861"
                                 z3="-0.931082">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.454413"
                                 y3="-1.527556"
                                 z3="-0.005769">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="5.317346"
                                 y3="0.573922"
                                 z3="0.077185">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="1.550399"
                                 y3="2.327389"
                                 z3="-0.262305">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="5.684035"
                                 y3="-0.23282"
                                 z3="1.325229">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="1.451626"
                                 y3="2.663112"
                                 z3="1.098993">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="0.431282"
                                 y3="2.174378"
                                 z3="-1.095217">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-0.705249"
                                 y3="-3.016223"
                                 z3="-0.091164">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="0.167122"
                                 y3="2.835265"
                                 z3="1.642745">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-0.856483"
                                 y3="2.351905"
                                 z3="-0.548036">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-0.993318"
                                 y3="2.677179"
                                 z3="0.829988">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-1.222397"
                                 y3="-3.019021"
                                 z3="-1.398047">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-1.367552"
                                 y3="-2.423331"
                                 z3="0.994207">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-2.44875"
                                 y3="-2.369151"
                                 z3="-1.620159">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-2.60023"
                                 y3="-1.77619"
                                 z3="0.769515">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-3.139164"
                                 y3="-1.735346"
                                 z3="-0.546371">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="-3.536034"
                                 y3="2.778645"
                                 z3="0.907729">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="-5.197352"
                                 y3="-0.336609"
                                 z3="-0.025216">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a32"
                                 x3="-4.666721"
                                 y3="2.961206"
                                 z3="1.90915">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a33"
                                 x3="-6.332143"
                                 y3="0.373146"
                                 z3="-0.749377">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="2.817252"
                                 y3="-0.386122"
                                 z3="-1.843121">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="4.233492"
                                 y3="-1.296305"
                                 z3="-1.255778">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="2.992696"
                                 y3="-1.734201"
                                 z3="0.937021">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="1.533955"
                                 y3="-0.959979"
                                 z3="0.219328">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="5.573248"
                                 y3="1.636443"
                                 z3="0.254764">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="5.917625"
                                 y3="0.205835"
                                 z3="-0.781183">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="2.899868"
                                 y3="-3.369367"
                                 z3="-0.944733">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="5.016342"
                                 y3="0.055001"
                                 z3="2.162341">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="6.737017"
                                 y3="-0.004199"
                                 z3="1.594774">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="2.347554"
                                 y3="2.798307"
                                 z3="1.711429">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="0.568986"
                                 y3="1.936245"
                                 z3="-2.155095">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="0.062275"
                                 y3="3.096466"
                                 z3="2.702986">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-1.750781"
                                 y3="2.249183"
                                 z3="-1.163959">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-0.683151"
                                 y3="-3.509053"
                                 z3="-2.213726">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-0.926202"
                                 y3="-2.475129"
                                 z3="1.995067">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="5.75563"
                                 y3="-2.215117"
                                 z3="1.784942">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-2.8712"
                                 y3="-2.347192"
                                 z3="-2.632255">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-3.148839"
                                 y3="-1.305423"
                                 z3="1.586246">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-2.213525"
                                 y3="3.069377"
                                 z3="2.459749">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="-4.611518"
                                 y3="-1.083263"
                                 z3="-1.851501">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="-5.436807"
                                 y3="3.616707"
                                 z3="1.470657">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="-5.12376"
                                 y3="1.968848"
                                 z3="2.084984">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="-4.343678"
                                 y3="3.385932"
                                 z3="2.87556">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a57"
                                 x3="-7.210049"
                                 y3="0.424778"
                                 z3="-0.087067">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a58"
                                 x3="-5.996605"
                                 y3="1.404633"
                                 z3="-0.967185">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a59"
                                 x3="-6.623373"
                                 y3="-0.113548"
                                 z3="-1.696898">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a1 a17" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a2 a21" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a49" order="S"/>
                           <bond atomRefs2="a8 a30" order="S"/>
                           <bond atomRefs2="a9 a31" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a40" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a12 a30" order="S"/>
                           <bond atomRefs2="a12 a52" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                           <bond atomRefs2="a13 a31" order="S"/>
                           <bond atomRefs2="a13 a53" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a34" order="S"/>
                           <bond atomRefs2="a14 a35" order="S"/>
                           <bond atomRefs2="a15 a36" order="S"/>
                           <bond atomRefs2="a15 a37" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a39" order="S"/>
                           <bond atomRefs2="a16 a38" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a20" order="S"/>
                           <bond atomRefs2="a18 a42" order="S"/>
                           <bond atomRefs2="a18 a41" order="S"/>
                           <bond atomRefs2="a19 a22" order="S"/>
                           <bond atomRefs2="a19 a43" order="S"/>
                           <bond atomRefs2="a20 a23" order="S"/>
                           <bond atomRefs2="a20 a44" order="S"/>
                           <bond atomRefs2="a21 a25" order="S"/>
                           <bond atomRefs2="a21 a26" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a22 a45" order="S"/>
                           <bond atomRefs2="a23 a24" order="S"/>
                           <bond atomRefs2="a23 a46" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a25 a47" order="S"/>
                           <bond atomRefs2="a26 a28" order="S"/>
                           <bond atomRefs2="a26 a48" order="S"/>
                           <bond atomRefs2="a27 a29" order="S"/>
                           <bond atomRefs2="a27 a50" order="S"/>
                           <bond atomRefs2="a28 a29" order="S"/>
                           <bond atomRefs2="a28 a51" order="S"/>
                           <bond atomRefs2="a30 a32" order="S"/>
                           <bond atomRefs2="a31 a33" order="S"/>
                           <bond atomRefs2="a32 a55" order="S"/>
                           <bond atomRefs2="a32 a56" order="S"/>
                           <bond atomRefs2="a32 a54" order="S"/>
                           <bond atomRefs2="a33 a58" order="S"/>
                           <bond atomRefs2="a33 a59" order="S"/>
                           <bond atomRefs2="a33 a57" order="S"/>
                        </bondArray>
                        <formula concise="C20H26N4O7S2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">472.3665999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C20H26N4O7S2/c1-15(26)22-17-3-7-19(8-4-17)32(28,29)21-11-12-24(13-14-25)33(30,31)20-9-5-18(6-10-20)23-16(2)27/h3-10,21-23,25H,11-14H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:33,32,27,28,22,23,25,26,19,20,15,14,16,18,31,30,29,24,21,17,11,13,12,10,5,9,8,6,7,3,4,2,1/E:(3,4)(5,6)(7,8)(9,10)(28,29)(30,31)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.3,16.3,17.3,18.3,19.3,20.3,26.1,27.1,28.1,29.1,30.1,31.1/rA:59SSO1O1OO1O1O1O1NNNNCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;;s2;s2;;;s1;s2;;;s10;s11s14;s10;s1;s5s16;s17;s17;s2;s19;s20;s12s22s23;s21;s21;s25;s26;s13s27s28;s8s12;s9s13;s30;s31;s14;s14;s15;s15;s16;s16;s11;s18;s18;s19;s20;s22;s23;s25;s26;s5;s27;s28;s12;s13;s32;s32;s32;s33;s33;s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1340027 0.0813942 0.0577272</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= 360 360 360 360 360 MxSgAt= 59 MxSgA2= 59.</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">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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= 33411 NPrTT= 168100 LenC2= 26212 LenP2D= 75580.</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= 398 RedAO= T EigKep= 5.80D-04 NBF= 398</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 398 1.00D-06 EigRej= -1.00D+00 NBFU= 398</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= 373 373 373 373 373 MxSgAt= 59 MxSgA2= 59.</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">-2315.71842586223</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2315.55547616048</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.162949701749</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2316.51331570430</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.957839543820</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2316.64233874986</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.129023045562</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2316.90252968371</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.260190933853</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2316.90968527720</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.007155593486</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2316.91085971984</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001174442639</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2316.91131886430</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000459144464</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2316.91135322102</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000034356718</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2316.91135562513</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002404110</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2316.91158796883</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000232343697</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2316.91159871976</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000010750930</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2316.91159695917</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001760590</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2316.91159898286</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002023692</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2316.91159901895</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000036090</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2316.91159902066</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001713</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2316.91159902111</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000448</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2316.91159902104</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000074</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2316.91159902097</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000071</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">-2316.91159902</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">19</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">2.311208698462e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.364272970240e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">4.915462813209e+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=      498656 IEndB=      498656 NGot=   402653184 MDV=   402329971</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402329971 LenY=   402171126</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">-2.02045748e+00 1.04570403e+00 8.68120102e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="59">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="59">16 16 8 8 8 8 8 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.035950431 -0.078388644 0.071771724</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007966997 0.080017337 -0.078531723</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.034421938 -0.018699870 -0.180126511</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.115314565 0.130976103 0.054927635</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007605676 -0.019085541 -0.005213493</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.031653277 0.035942192 0.172668725</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010525646 -0.176643888 -0.058438282</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012409621 0.006476541 -0.067973238</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001687342 -0.001095340 0.068957186</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.021323199 -0.043008835 0.009821388</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.035698249 0.027091282 -0.018081748</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000738414 -0.000633509 -0.003593293</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000885840 0.000564454 0.003674287</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007146121 0.004763164 0.002994915</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002890282 0.002189698 -0.002511455</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001022595 0.015299495 0.003849785</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.054082682 0.003305133 0.025198389</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007514593 0.001538050 -0.000987808</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012312206 -0.000909131 0.009813507</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005772631 -0.000615086 -0.015238829</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.048180960 0.033339707 -0.011791751</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001204794 0.000657813 -0.002935847</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010055481 0.002376901 -0.008255860</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.014534381 0.001565188 0.012687475</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007019191 -0.007421030 -0.012649407</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007675591 -0.003484648 0.013507815</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000273390 -0.000372067 0.003233144</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006666659 0.004080588 0.010323960</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.014854856 0.009302669 -0.009262181</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.024224815 -0.003543132 0.065204101</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005213950 -0.009699029 -0.068371191</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.018423240 -0.003643644 0.010380173</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012884548 0.015449627 -0.006482223</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004140744 -0.000820915 0.004096126</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000718349 0.002284111 0.001509056</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008220333 0.001055696 -0.002512267</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001450884 -0.002874843 -0.005797173</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008359309 -0.005165198 0.000109988</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005738890 0.002702574 0.003892147</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009156333 -0.007913584 0.003165814</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003988328 0.007576774 -0.002672798</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000161565 0.006495896 0.000571360</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000915462 -0.000650360 -0.001009388</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001430204 -0.000544223 0.002430991</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001131834 -0.000081961 0.005832791</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003482988 -0.000785621 0.003751011</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001322824 0.000337289 0.000868267</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000784558 -0.000317183 -0.002586506</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002824854 -0.006058109 0.010739930</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002070185 0.001019398 -0.005405649</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002006475 -0.001375922 -0.004332434</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002300962 0.000985741 -0.002741928</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001529808 0.000902683 0.003182088</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001496094 0.000813597 -0.002627047</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003180043 0.002819290 -0.002035619</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005135656 0.002683575 0.004335198</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001041264 -0.001720943 0.002330939</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000809555 -0.004078161 0.001446309</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001068393 -0.004982151 -0.005110573</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.180126511</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.033247723</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-2317.06991955111</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2317.06994616665</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000026615541</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2317.06994364557</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000002521079</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2317.06994644184</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002796272</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2317.06994644923</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000007389</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2317.06994649685</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000047617</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2317.06994650023</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003375</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2317.06994650044</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000216</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2317.06994650037</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000075</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2317.06994650044</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000072</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">-2317.06994650</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">10</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">2.307832127409e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.331620095800e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">4.755005799407e+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=      498656 IEndB=      498656 NGot=   402653184 MDV=   402329971</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402329971 LenY=   402171126</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="398">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398</array>
                     <array dataType="xsd:string" dictRef="x:label" size="398">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V 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="398">-88.297015 -88.295824 -18.775147 -18.770345 -18.768964 -18.761564 -18.761557 -18.760769 -18.759555 -14.069414 -14.065883 -14.042910 -14.033126 -10.031988 -10.029867 -9.988082 -9.984322 -9.964293 -9.962549 -9.958857 -9.947030 -9.943186 -9.942150 -9.941360 -9.940277 -9.939706 -9.938777 -9.937659 -9.935066 -9.930644 -9.926966 -9.914716 -9.914375 -7.888091 -7.887242 -5.907787 -5.907272 -5.906427 -5.905387 -5.905237 -5.904154 -0.975061 -0.973916 -0.972254 -0.970893 -0.940536 -0.890270 -0.887445 -0.882166 -0.874838 -0.849760 -0.828514 -0.811132 -0.806947 -0.732527 -0.729093 -0.713370 -0.709372 -0.703982 -0.689594 -0.684246 -0.663565 -0.637931 -0.625151 -0.601723 -0.598062 -0.578591 -0.577166 -0.566460 -0.545045 -0.539655 -0.532179 -0.517052 -0.513280 -0.494797 -0.478339 -0.475284 -0.462038 -0.454871 -0.451585 -0.447421 -0.441811 -0.433944 -0.430725 -0.429806 -0.423514 -0.420872 -0.419337 -0.417033 -0.411196 -0.407445 -0.403902 -0.399222 -0.393214 -0.389278 -0.387138 -0.379318 -0.377421 -0.375737 -0.371845 -0.368393 -0.366525 -0.365053 -0.363243 -0.356454 -0.347260 -0.339832 -0.337929 -0.335783 -0.334492 -0.326510 -0.299223 -0.295676 -0.294140 -0.266474 -0.260889 -0.258798 -0.253697 -0.252085 -0.247877 -0.245276 -0.241568 -0.238204 -0.236963 -0.234004 -0.228999 -0.228314 -0.225990 -0.225689 -0.216688 -0.211229 -0.101962 -0.088172 -0.085903 -0.080097 -0.069414 -0.065106 -0.045286 -0.039158 -0.015563 -0.010194 -0.006107 0.003678 0.010349 0.018795 0.023898 0.027523 0.032539 0.063088 0.074114 0.076319 0.078407 0.080961 0.083467 0.089818 0.093770 0.100876 0.106412 0.111068 0.113853 0.117925 0.118992 0.124482 0.128249 0.130323 0.131386 0.136781 0.142757 0.144510 0.147945 0.149553 0.150751 0.154487 0.157491 0.162675 0.165036 0.168607 0.173466 0.180644 0.187893 0.189990 0.191031 0.193861 0.195354 0.200566 0.207880 0.218884 0.223137 0.231966 0.234658 0.240249 0.244523 0.249380 0.252445 0.257835 0.263809 0.269535 0.272106 0.277732 0.280786 0.282956 0.292448 0.299381 0.303207 0.307684 0.310832 0.315168 0.317701 0.319622 0.321464 0.326924 0.333682 0.338854 0.342990 0.345707 0.350894 0.353308 0.354122 0.358761 0.360071 0.361613 0.369789 0.372344 0.375201 0.379078 0.384471 0.388256 0.390293 0.392870 0.398474 0.403120 0.406875 0.414144 0.415396 0.425531 0.431430 0.435268 0.439044 0.445647 0.450395 0.461722 0.464642 0.467499 0.480604 0.489175 0.492908 0.498005 0.501215 0.506605 0.511904 0.530095 0.551332 0.556511 0.571426 0.577862 0.578166 0.586030 0.590661 0.599723 0.601253 0.606691 0.608469 0.617867 0.619517 0.624385 0.631019 0.640492 0.645804 0.651994 0.657018 0.665875 0.681528 0.686803 0.691759 0.699876 0.710638 0.720317 0.727796 0.734777 0.738404 0.743558 0.763953 0.773734 0.782856 0.788300 0.795941 0.799671 0.804608 0.807482 0.814909 0.819087 0.827026 0.836260 0.847635 0.858219 0.859382 0.873482 0.886534 0.889387 0.894264 0.906713 0.909216 0.918591 0.921134 0.922731 0.927308 0.939956 0.944164 0.957582 0.965507 0.970862 0.979024 0.980909 0.994850 0.999721 1.019739 1.028060 1.036529 1.041007 1.048735 1.062694 1.074700 1.078598 1.090656 1.094831 1.105644 1.126687 1.128699 1.146694 1.154779 1.157859 1.171731 1.181050 1.185569 1.196875 1.210988 1.212983 1.232448 1.241482 1.288941 1.301227 1.315731 1.355713 1.364266 1.376248 1.391681 1.414261 1.424342 1.445484 1.455797 1.490944 1.517091 1.601965 1.604022 1.643117 1.699014 1.728368 5.070500 5.079701 5.087414 5.124389 5.142189 5.174887 7.415737 7.427730 22.260638 22.264908 22.392094 22.397865 22.472421 22.514437 22.523439 22.528183 22.547007 22.552794 22.592529 22.602064 22.603761 22.605031 22.607956 22.644719 22.690357 22.693884 22.751162 22.754794 31.440351 31.472896 31.476556 31.481310 41.433606 41.439377 41.445498 41.451888 41.460028 41.531226 41.555254 191.660828 191.674786</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="398">121.098143 121.098030 29.119271 29.118949 29.118788 29.117214 29.118886 29.119058 29.117187 22.044442 22.044334 22.048966 22.047628 15.958800 15.958741 15.957101 15.957098 15.953158 15.960119 15.953028 15.954675 15.954606 15.954673 15.954250 15.957350 15.957063 15.954596 15.954281 15.957518 15.954218 15.954235 15.954653 15.954495 18.407338 18.406770 17.469871 17.468591 17.475344 17.474824 17.476882 17.476844 2.442256 2.557011 2.457061 2.552821 2.537392 2.108466 2.109082 2.843357 2.848018 1.873952 1.992510 1.596140 1.590303 1.788670 1.771054 1.622881 1.622941 1.607842 1.780305 1.668968 1.857858 2.260824 1.919351 1.539455 1.551073 1.720141 1.810155 1.824233 1.620098 1.610517 1.579275 1.302557 1.292914 1.421434 1.687265 1.643902 1.841938 1.729203 1.647936 1.863341 1.369433 1.499219 1.422637 1.268499 1.348785 1.491972 1.310241 1.212752 1.353155 1.297785 1.264962 2.144606 1.793369 1.856274 1.919627 1.148541 1.454009 1.314822 1.531021 1.603720 1.783698 1.581145 1.795236 1.399228 1.377464 1.388040 1.361732 1.375273 1.416370 1.337797 1.793741 1.690372 1.906203 1.934023 1.539010 1.470406 1.528469 2.138710 2.122717 2.245581 2.306749 2.247596 2.164024 2.280576 2.228048 1.843556 1.755072 2.367791 1.931278 1.924208 3.003371 2.084746 1.993763 3.129413 1.408590 1.414024 2.461289 2.419026 2.506217 2.540358 2.669495 2.752854 2.730612 2.668086 1.543500 1.411839 1.353325 1.412251 1.465393 1.611615 1.687905 1.506028 1.649583 1.500188 1.350693 1.282368 1.343703 1.479680 1.486052 1.399784 1.291650 1.346382 1.402856 1.350735 1.359862 1.458308 1.461882 1.351092 1.402706 1.351648 1.560244 1.383463 1.472145 1.412611 1.501968 1.462207 1.196854 1.559698 1.506379 1.268346 1.223683 1.369330 1.387840 1.590275 1.264773 1.495483 1.402925 1.468728 1.532826 1.517181 1.518853 1.539023 1.728913 1.654022 1.577918 1.579960 1.716482 1.563542 1.607364 1.513271 1.718183 1.525015 1.519470 1.823032 1.802846 1.493294 1.993149 1.578557 1.500881 1.816109 1.652957 1.660627 1.950942 1.844284 1.758272 1.792715 1.810741 2.132045 1.878158 2.184803 1.953382 1.894627 2.060017 2.095678 1.807011 2.468358 2.349593 2.179392 1.910693 1.856374 2.208642 1.961297 2.363600 1.913968 1.914509 1.921424 1.967165 2.239304 2.218036 2.232755 2.189326 2.031920 2.818332 2.705259 2.196041 2.311236 2.261140 2.163393 2.346629 2.327604 2.369628 2.411987 2.209056 2.445533 2.466822 2.632225 2.772890 2.571840 2.756483 2.595680 2.556128 2.367931 2.335844 2.277983 2.271798 2.299578 2.172093 2.327995 2.532929 2.560644 2.459542 2.510265 2.426867 2.434304 2.607843 2.461794 2.498978 2.611086 2.486185 2.596170 2.547879 2.593216 2.613645 2.786643 2.647275 2.640608 2.863752 2.647154 2.663744 2.844381 2.758363 2.817622 2.564214 2.696768 2.857247 2.888818 2.852997 2.788431 2.757433 2.816869 2.958238 2.912083 2.931761 2.824265 2.861276 2.855216 2.840888 2.837805 2.963769 2.922038 2.932397 2.948803 3.027822 3.020662 2.987399 3.057296 3.142225 2.901530 2.929146 2.916252 2.815772 2.983784 2.658626 2.781770 3.012872 2.972331 2.848560 2.941477 2.660910 2.787695 2.702734 2.752487 2.651770 2.682807 2.606687 2.772674 2.590615 3.372105 2.864131 3.216514 3.034062 3.246289 2.976409 3.308716 3.665379 4.091174 3.738507 3.734156 3.801753 4.254235 3.516637 4.552714 4.589279 4.719326 5.034714 5.124760 13.853996 13.853711 13.868765 13.847833 13.866323 13.850717 29.759219 29.766247 57.407836 57.407805 57.403701 57.406255 57.406907 57.409245 57.409371 57.409731 57.407526 57.407256 57.381744 57.391956 57.387508 57.393572 57.387296 57.386259 57.397518 57.397630 57.384309 57.384409 80.073694 80.071360 80.071730 80.072016 105.854638 105.854790 105.852266 105.852609 105.852536 105.845040 105.845423 495.429336 495.445765</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">2.307832127409D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="59">S S O O O O O O O N N N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H</array>
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                     <module cmlx:templateRef="l601.orbital.closedshell">
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                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">42  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">43  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">44  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">45  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">46  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">47  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">48  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">49  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">50  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">51  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">52  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">53  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">54  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">55  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">56  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">57  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">58  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">59  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="398">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="398">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   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  N  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  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|31  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|32  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|33  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|57  H  1S|2S|58  H  1S|2S|59  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="398">0.74107 1.22731 0.97861 1.00424 1.14364 0.60910 1.79731 1.79688 1.79590 0.20925 0.20970 0.20866 0.70180 0.69119 0.69165 0.47137 0.45730 0.35235 0.74105 1.22734 0.97830 1.00444 1.14146 0.59597 1.79790 1.79659 1.79597 0.20982 0.20890 0.20837 0.70313 0.69656 0.69590 0.53578 0.39561 0.32470 1.13286 0.85889 0.98030 1.01349 1.23077 1.19442 0.83311 0.49867 0.48896 0.29257 1.13287 0.85889 0.97977 1.01828 1.09315 1.00102 1.16514 0.42577 0.38480 0.47671 1.13235 0.85953 0.94232 0.92024 1.33854 0.96575 1.13332 0.53134 0.23780 0.40778 1.13286 0.85891 0.97892 1.01340 1.22195 1.21640 0.82292 0.50231 0.49969 0.28947 1.13288 0.85889 0.98056 1.01669 1.23520 0.90553 1.11714 0.50987 0.32508 0.45045 1.13249 0.85922 0.96800 0.87679 1.31069 1.02914 1.04426 0.44963 0.38541 0.23126 1.13249 0.85922 0.96779 0.87680 1.22813 1.12361 1.03332 0.43033 0.41494 0.22501 1.15983 0.83041 0.85454 0.87034 0.97584 0.82871 1.07014 0.17213 0.16062 0.38782 1.15980 0.83047 0.85971 0.89414 0.97822 0.89821 1.03634 0.27815 0.15865 0.41274 1.15916 0.83108 0.82625 0.74536 0.97125 1.15086 0.99522 0.10605 0.47336 0.19267 1.15915 0.83108 0.82589 0.74631 1.02061 1.10398 0.99478 0.22229 0.36523 0.17504 1.17432 0.81417 0.73266 0.65419 0.93277 0.80838 0.89373 0.15152 0.07059 0.13245 1.17434 0.81418 0.73729 0.62590 0.93151 0.79203 0.90485 0.18501 0.03936 0.14069 1.17430 0.81420 0.73557 0.62690 0.76900 0.96766 0.90884 0.04746 0.19113 0.13362 1.17442 0.81391 0.74850 0.58146 0.80695 0.85897 0.91468 -0.06983 0.25100 -0.03302 1.17445 0.81425 0.74731 0.60438 0.95650 0.70506 0.91121 0.20162 0.02947 0.14619 1.17438 0.81405 0.75633 0.52988 0.94762 0.75959 0.90642 0.10608 0.19479 0.01154 1.17439 0.81399 0.75386 0.57396 0.90306 0.75131 0.95792 -0.07846 0.22013 0.19201 1.17442 0.81391 0.74703 0.58649 0.80034 0.84337 0.93933 0.01681 0.17869 -0.02571 1.17434 0.81410 0.74779 0.55891 0.90450 0.80183 0.92097 0.06911 0.25628 0.17764 1.17435 0.81405 0.75250 0.55624 0.95349 0.77120 0.89910 0.10599 0.22154 0.06830 1.17442 0.81409 0.76930 0.31211 0.83847 0.79764 0.92642 -0.11612 0.17118 -0.18686 1.17439 0.81405 0.75685 0.53244 0.88334 0.80269 0.92622 0.05958 0.17763 0.06863 1.17439 0.81399 0.75369 0.57192 0.87963 0.78224 0.95005 0.02713 0.14037 0.16405 1.17434 0.81410 0.74769 0.56000 0.88663 0.82440 0.91646 0.15223 0.20687 0.14364 1.17435 0.81406 0.75200 0.55609 0.88638 0.81671 0.92165 0.08657 0.20418 0.11051 1.17442 0.81409 0.76948 0.31046 0.80798 0.80719 0.94738 -0.02788 0.10160 -0.20573 1.17460 0.81413 0.79858 0.23883 0.86499 0.72349 0.87109 0.08433 0.13820 0.02548 1.17460 0.81413 0.79881 0.23498 0.84140 0.76661 0.85175 0.09205 0.12232 0.03445 1.17416 0.81430 0.72381 0.73683 0.89968 0.95518 0.89314 0.18385 0.24704 0.17495 1.17417 0.81431 0.72478 0.73137 0.89659 0.93187 0.91776 0.18261 0.22125 0.20409 0.50617 0.21687 0.51038 0.24808 0.50813 0.22178 0.51402 0.24555 0.50224 0.22600 0.50972 0.25879 0.49068 0.20057 0.51166 0.28009 0.51339 0.28199 0.50902 0.21779 0.50517 0.20352 0.51368 0.25356 0.50329 0.18332 0.50814 0.21173 0.50539 0.20248 0.48722 0.15435 0.51364 0.25303 0.50365 0.18297 0.49585 0.19370 0.49603 0.19255 0.50399 0.24535 0.49467 0.19466 0.51065 0.27865 0.50466 0.24176 0.49717 0.20773 0.50946 0.27625</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="59">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="59">S S O O O O O O O N N N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="59">0.912673 0.942208 -0.524041 -0.536398 -0.468986 -0.536830 -0.532267 -0.286908 -0.291647 -0.310372 -0.506412 -0.451270 -0.444359 -0.364773 -0.345173 -0.368672 -0.047050 -0.290421 -0.200688 -0.262174 -0.074680 -0.425475 -0.316764 0.499363 -0.195823 -0.257471 -0.426354 -0.322495 0.501018 0.266272 0.268887 -0.802927 -0.798800 0.276955 0.241538 0.270090 0.240423 0.271765 0.231490 0.308757 0.208257 0.204621 0.273183 0.291312 0.232759 0.313385 0.280137 0.292135 0.358430 0.233333 0.313378 0.310450 0.311416 0.250661 0.310666 0.210693 0.253575 0.295099 0.214298</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">-1.75388693e+00 1.38154212e+00 1.16934603e+00</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">-4.4579 3.5115 2.9722</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">6.4061</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-178.8314 -253.4186 -200.4260</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-16.1926 26.0393 27.7663</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">32.0606 -42.5266 10.4660 -16.1926 26.0393 27.7663</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-65.2963 232.8367 26.2137 -125.0613 -59.5623 33.8130 -57.9784 33.7712 42.2259 -28.9035</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-12610.4622 -9492.4787 -1751.2034 -362.7228 1073.7233 13.8900 41.5994 404.7136 62.6201 -3864.4502 -2481.4024 -1596.2787 162.7297 65.4235 -36.5861</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">-2317.0699465</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">5.889E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.979E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">23.836297,-31.6174794,7.7811824,-12.0388129,19.3595593,20.6435777</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C20H26N4O7S2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-1.7538869 1.3815421 1.169346</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="3.25358885"
                        y3="2.12917569"
                        z3="-1.0238207">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000067951 0.000038780 0.000067339</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000002906 0.000073097 -0.000095444</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000001965 0.000021129 -0.000043663</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000003735 -0.000018705 -0.000011729</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000011682 -0.000002940 0.000011818</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000004779 -0.000001677 0.000054054</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000006228 -0.000032289 -0.000007232</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000006182 -0.000034385 0.000024143</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000001961 -0.000005460 0.000001149</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000022021 -0.000004815 0.000007037</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000038437 -0.000050039 -0.000012549</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000012789 -0.000015980 0.000003803</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000004615 -0.000003254 0.000005159</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000003986 0.000002085 -0.000001110</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000004387 0.000012542 0.000035345</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000005036 0.000000954 -0.000004624</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000083868 -0.000026848 -0.000058824</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000033703 0.000002448 -0.000009802</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000037786 0.000008840 0.000026303</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000012381 0.000008507 0.000024599</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000046012 -0.000007710 0.000031513</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000010988 0.000000743 -0.000000509</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000000084 -0.000009533 0.000002332</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000008872 0.000011805 -0.000015728</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000015628 0.000003687 -0.000003391</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000012068 -0.000001494 -0.000008742</array>
                     </property>
                     <property dictRef="cc:force">
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               <formula convention="iupac:inchi"
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                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2076</scalar>
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               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000231909</scalar>
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               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
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               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">21-Dec-2017</scalar>
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               <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">
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               <parameter dictRef="cc:degfreedom">
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               <parameter dictRef="cc:frameworkgroup">
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               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
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               <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>
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               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
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            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
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                        id="a8"
                        x3="-3.75024"
                        y3="2.53706"
                        z3="-0.31859"/>
                  <atom elementType="O"
                        id="a9"
                        x3="-5.0132"
                        y3="-0.22527"
                        z3="1.2245"/>
                  <atom elementType="N"
                        id="a10"
                        x3="3.85348"
                        y3="0.50118"
                        z3="-0.17715"/>
                  <atom elementType="N"
                        id="a11"
                        x3="2.07743"
                        y3="-2.76297"
                        z3="-0.7482"/>
                  <atom elementType="N"
                        id="a12"
                        x3="-2.25105"
                        y3="2.86272"
                        z3="1.45903"/>
                  <atom elementType="N"
                        id="a13"
                        x3="-4.35379"
                        y3="-1.07462"
                        z3="-0.86195"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.36711"
                        y3="-0.68986"
                        z3="-0.93108"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.45441"
                        y3="-1.52756"
                        z3="-0.00577"/>
                  <atom elementType="C"
                        id="a16"
                        x3="5.31735"
                        y3="0.57392"
                        z3="0.07719"/>
                  <atom elementType="C"
                        id="a17"
                        x3="1.5504"
                        y3="2.32739"
                        z3="-0.26231"/>
                  <atom elementType="C"
                        id="a18"
                        x3="5.68404"
                        y3="-0.23282"
                        z3="1.32523"/>
                  <atom elementType="C"
                        id="a19"
                        x3="1.45163"
                        y3="2.66311"
                        z3="1.09899"/>
                  <atom elementType="C"
                        id="a20"
                        x3="0.43128"
                        y3="2.17438"
                        z3="-1.09522"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-0.70525"
                        y3="-3.01622"
                        z3="-0.09116"/>
                  <atom elementType="C"
                        id="a22"
                        x3="0.16712"
                        y3="2.83527"
                        z3="1.64275"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-0.85648"
                        y3="2.35191"
                        z3="-0.54804"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-0.99332"
                        y3="2.67718"
                        z3="0.82999"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-1.2224"
                        y3="-3.01902"
                        z3="-1.39805"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-1.36755"
                        y3="-2.42333"
                        z3="0.99421"/>
                  <atom elementType="C"
                        id="a27"
                        x3="-2.44875"
                        y3="-2.36915"
                        z3="-1.62016"/>
                  <atom elementType="C"
                        id="a28"
                        x3="-2.60023"
                        y3="-1.77619"
                        z3="0.76952"/>
                  <atom elementType="C"
                        id="a29"
                        x3="-3.13916"
                        y3="-1.73535"
                        z3="-0.54637"/>
                  <atom elementType="C"
                        id="a30"
                        x3="-3.53603"
                        y3="2.77865"
                        z3="0.90773"/>
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                        id="a31"
                        x3="-5.19735"
                        y3="-0.33661"
                        z3="-0.02522"/>
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                        id="a32"
                        x3="-4.66672"
                        y3="2.96121"
                        z3="1.90915"/>
                  <atom elementType="C"
                        id="a33"
                        x3="-6.33214"
                        y3="0.37315"
                        z3="-0.74938"/>
                  <atom elementType="H"
                        id="a34"
                        x3="2.81725"
                        y3="-0.38612"
                        z3="-1.84312"/>
                  <atom elementType="H"
                        id="a35"
                        x3="4.23349"
                        y3="-1.29631"
                        z3="-1.25578"/>
                  <atom elementType="H"
                        id="a36"
                        x3="2.9927"
                        y3="-1.7342"
                        z3="0.93702"/>
                  <atom elementType="H"
                        id="a37"
                        x3="1.53396"
                        y3="-0.95998"
                        z3="0.21933"/>
                  <atom elementType="H"
                        id="a38"
                        x3="5.57325"
                        y3="1.63644"
                        z3="0.25476"/>
                  <atom elementType="H"
                        id="a39"
                        x3="5.91763"
                        y3="0.20584"
                        z3="-0.78118"/>
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                        id="a40"
                        x3="2.89987"
                        y3="-3.36937"
                        z3="-0.94473"/>
                  <atom elementType="H"
                        id="a41"
                        x3="5.01634"
                        y3="0.0550"
                        z3="2.16234"/>
                  <atom elementType="H"
                        id="a42"
                        x3="6.73702"
                        y3="-0.0042"
                        z3="1.59477"/>
                  <atom elementType="H"
                        id="a43"
                        x3="2.34755"
                        y3="2.79831"
                        z3="1.71143"/>
                  <atom elementType="H"
                        id="a44"
                        x3="0.56899"
                        y3="1.93625"
                        z3="-2.1551"/>
                  <atom elementType="H"
                        id="a45"
                        x3="0.06228"
                        y3="3.09647"
                        z3="2.70299"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-1.75078"
                        y3="2.24918"
                        z3="-1.16396"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-0.68315"
                        y3="-3.50905"
                        z3="-2.21373"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-0.9262"
                        y3="-2.47513"
                        z3="1.99507"/>
                  <atom elementType="H"
                        id="a49"
                        x3="5.75563"
                        y3="-2.21512"
                        z3="1.78494"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-2.8712"
                        y3="-2.34719"
                        z3="-2.63226"/>
                  <atom elementType="H"
                        id="a51"
                        x3="-3.14884"
                        y3="-1.30542"
                        z3="1.58625"/>
                  <atom elementType="H"
                        id="a52"
                        x3="-2.21353"
                        y3="3.06938"
                        z3="2.45975"/>
                  <atom elementType="H"
                        id="a53"
                        x3="-4.61152"
                        y3="-1.08326"
                        z3="-1.8515"/>
                  <atom elementType="H"
                        id="a54"
                        x3="-5.43681"
                        y3="3.61671"
                        z3="1.47066"/>
                  <atom elementType="H"
                        id="a55"
                        x3="-5.12376"
                        y3="1.96885"
                        z3="2.08498"/>
                  <atom elementType="H"
                        id="a56"
                        x3="-4.34368"
                        y3="3.38593"
                        z3="2.87556"/>
                  <atom elementType="H"
                        id="a57"
                        x3="-7.21005"
                        y3="0.42478"
                        z3="-0.08707"/>
                  <atom elementType="H"
                        id="a58"
                        x3="-5.99661"
                        y3="1.40463"
                        z3="-0.96719"/>
                  <atom elementType="H"
                        id="a59"
                        x3="-6.62337"
                        y3="-0.11355"
                        z3="-1.6969"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a1 a17" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a2 a21" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a5 a49" order="S"/>
                  <bond atomRefs2="a8 a30" order="S"/>
                  <bond atomRefs2="a9 a31" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a40" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a12 a30" order="S"/>
                  <bond atomRefs2="a12 a52" order="S"/>
                  <bond atomRefs2="a13 a29" order="S"/>
                  <bond atomRefs2="a13 a31" order="S"/>
                  <bond atomRefs2="a13 a53" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a34" order="S"/>
                  <bond atomRefs2="a14 a35" order="S"/>
                  <bond atomRefs2="a15 a36" order="S"/>
                  <bond atomRefs2="a15 a37" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a39" order="S"/>
                  <bond atomRefs2="a16 a38" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a20" order="S"/>
                  <bond atomRefs2="a18 a42" order="S"/>
                  <bond atomRefs2="a18 a41" order="S"/>
                  <bond atomRefs2="a19 a22" order="S"/>
                  <bond atomRefs2="a19 a43" order="S"/>
                  <bond atomRefs2="a20 a23" order="S"/>
                  <bond atomRefs2="a20 a44" order="S"/>
                  <bond atomRefs2="a21 a25" order="S"/>
                  <bond atomRefs2="a21 a26" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a45" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a23 a46" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a25 a47" order="S"/>
                  <bond atomRefs2="a26 a28" order="S"/>
                  <bond atomRefs2="a26 a48" order="S"/>
                  <bond atomRefs2="a27 a29" order="S"/>
                  <bond atomRefs2="a27 a50" order="S"/>
                  <bond atomRefs2="a28 a29" order="S"/>
                  <bond atomRefs2="a28 a51" order="S"/>
                  <bond atomRefs2="a30 a32" order="S"/>
                  <bond atomRefs2="a31 a33" order="S"/>
                  <bond atomRefs2="a32 a55" order="S"/>
                  <bond atomRefs2="a32 a56" order="S"/>
                  <bond atomRefs2="a32 a54" order="S"/>
                  <bond atomRefs2="a33 a58" order="S"/>
                  <bond atomRefs2="a33 a59" order="S"/>
                  <bond atomRefs2="a33 a57" order="S"/>
               </bondArray>
               <formula concise="C20H26N4O7S2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">472.3665999999997</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/C20H26N4O7S2/c1-15(26)22-17-3-7-19(8-4-17)32(28,29)21-11-12-24(13-14-25)33(30,31)20-9-5-18(6-10-20)23-16(2)27/h3-10,21-23,25H,11-14H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:33,32,27,28,22,23,25,26,19,20,15,14,16,18,31,30,29,24,21,17,11,13,12,10,5,9,8,6,7,3,4,2,1/E:(3,4)(5,6)(7,8)(9,10)(28,29)(30,31)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.3,16.3,17.3,18.3,19.3,20.3,26.1,27.1,28.1,29.1,30.1,31.1/rA:59SSO1O1OO1O1O1O1NNNNCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;;s2;s2;;;s1;s2;;;s10;s11s14;s10;s1;s5s16;s17;s17;s2;s19;s20;s12s22s23;s21;s21;s25;s26;s13s27s28;s8s12;s9s13;s30;s31;s14;s14;s15;s15;s16;s16;s11;s18;s18;s19;s20;s22;s23;s25;s26;s5;s27;s28;s12;s13;s32;s32;s32;s33;s33;s33;/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-2865.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=000231909-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000231909</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="59">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="59">32 32 16 16 16 16 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="59">31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="59">0 0 0 0 0 0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="59">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000203 0.000053 0.072050 0.022421</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">-3.225857e-05</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">3936.2930400316</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">398</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">920</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">398</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">131</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">131</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">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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">C20H26N4O7S2</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">
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                                 y3="-2.884762"
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                                 x3="0.180018"
                                 y3="-2.244684"
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                           </atom>
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                           </atom>
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                                 id="a22"
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                                 y3="-2.977243"
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                                 id="a23"
                                 x3="-1.13657"
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                           </atom>
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                                 id="a24"
                                 x3="-1.347673"
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                           </atom>
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                                 id="a25"
                                 x3="-1.068142"
                                 y3="3.066835"
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                           </atom>
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                                 id="a26"
                                 x3="-1.344869"
                                 y3="2.402068"
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                           </atom>
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                                 id="a27"
                                 x3="-2.330749"
                                 y3="2.520198"
                                 z3="1.642921">
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                           </atom>
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                                 id="a28"
                                 x3="-2.61348"
                                 y3="1.85872"
                                 z3="-0.716656">
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                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-3.105471"
                                 y3="1.904251"
                                 z3="0.61734">
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                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="-3.891989"
                                 y3="-2.613738"
                                 z3="-0.654347">
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                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="-5.280254"
                                 y3="0.649127"
                                 z3="0.21835">
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                           </atom>
                           <atom elementType="C"
                                 id="a32"
                                 x3="-5.069035"
                                 y3="-2.744023"
                                 z3="-1.609446">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a33"
                                 x3="-6.437737"
                                 y3="0.053097"
                                 z3="1.006318">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="2.776687"
                                 y3="0.150992"
                                 z3="1.760648">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="4.234645"
                                 y3="0.930032"
                                 z3="1.092371">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="2.950738"
                                 y3="1.385478"
                                 z3="-1.071849">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="1.46537"
                                 y3="0.749638"
                                 z3="-0.27698">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="5.2950"
                                 y3="-2.146341"
                                 z3="-0.35306">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="5.783141"
                                 y3="-0.71134"
                                 z3="0.616946">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="3.049437"
                                 y3="3.08666"
                                 z3="0.750134">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="4.788626"
                                 y3="-0.593589"
                                 z3="-2.297925">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="6.528509"
                                 y3="-0.646042"
                                 z3="-1.79155">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="1.940284"
                                 y3="-3.108714"
                                 z3="-1.655604">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="0.373829"
                                 y3="-1.981442"
                                 z3="2.234375">
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                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-0.395632"
                                 y3="-3.265985"
                                 z3="-2.557462">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-1.997546"
                                 y3="-2.150802"
                                 z3="1.334654">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-0.464263"
                                 y3="3.542146"
                                 z3="2.133726">
                              <property dictRef="g:atomicType">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-0.937781"
                                 y3="2.385705"
                                 z3="-2.023248">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="5.709052"
                                 y3="1.625307"
                                 z3="-2.030098">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-2.716358"
                                 y3="2.565244"
                                 z3="2.668864">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-3.225287"
                                 y3="1.403284"
                                 z3="-1.496344">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-2.652598"
                                 y3="-3.057435"
                                 z3="-2.238445">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="-4.57378"
                                 y3="1.411345"
                                 z3="1.994844">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="-5.869468"
                                 y3="-3.323561"
                                 z3="-1.121149">
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                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="-5.456644"
                                 y3="-1.726391"
                                 z3="-1.806321">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="-4.814248"
                                 y3="-3.225059"
                                 z3="-2.569855">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a57"
                                 x3="-7.340678"
                                 y3="0.045699"
                                 z3="0.376492">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a58"
                                 x3="-6.1726"
                                 y3="-0.992838"
                                 z3="1.250678">
                              <property dictRef="g:atomicType">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a59"
                                 x3="-6.656874"
                                 y3="0.592815"
                                 z3="1.94449">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a1 a17" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a2 a21" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a49" order="S"/>
                           <bond atomRefs2="a8 a30" order="S"/>
                           <bond atomRefs2="a9 a31" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a40" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a12 a30" order="S"/>
                           <bond atomRefs2="a12 a52" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                           <bond atomRefs2="a13 a31" order="S"/>
                           <bond atomRefs2="a13 a53" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a34" order="S"/>
                           <bond atomRefs2="a14 a35" order="S"/>
                           <bond atomRefs2="a15 a36" order="S"/>
                           <bond atomRefs2="a15 a37" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a39" order="S"/>
                           <bond atomRefs2="a16 a38" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a20" order="S"/>
                           <bond atomRefs2="a18 a42" order="S"/>
                           <bond atomRefs2="a18 a41" order="S"/>
                           <bond atomRefs2="a19 a22" order="S"/>
                           <bond atomRefs2="a19 a43" order="S"/>
                           <bond atomRefs2="a20 a23" order="S"/>
                           <bond atomRefs2="a20 a44" order="S"/>
                           <bond atomRefs2="a21 a25" order="S"/>
                           <bond atomRefs2="a21 a26" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a22 a45" order="S"/>
                           <bond atomRefs2="a23 a24" order="S"/>
                           <bond atomRefs2="a23 a46" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a25 a47" order="S"/>
                           <bond atomRefs2="a26 a28" order="S"/>
                           <bond atomRefs2="a26 a48" order="S"/>
                           <bond atomRefs2="a27 a29" order="S"/>
                           <bond atomRefs2="a27 a50" order="S"/>
                           <bond atomRefs2="a28 a29" order="S"/>
                           <bond atomRefs2="a28 a51" order="S"/>
                           <bond atomRefs2="a30 a32" order="S"/>
                           <bond atomRefs2="a31 a33" order="S"/>
                           <bond atomRefs2="a32 a55" order="S"/>
                           <bond atomRefs2="a32 a56" order="S"/>
                           <bond atomRefs2="a32 a54" order="S"/>
                           <bond atomRefs2="a33 a58" order="S"/>
                           <bond atomRefs2="a33 a59" order="S"/>
                           <bond atomRefs2="a33 a57" order="S"/>
                        </bondArray>
                        <formula concise="C20H26N4O7S2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">472.3665999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C20H26N4O7S2/c1-15(26)22-17-3-7-19(8-4-17)32(28,29)21-11-12-24(13-14-25)33(30,31)20-9-5-18(6-10-20)23-16(2)27/h3-10,21-23,25H,11-14H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:33,32,27,28,22,23,25,26,19,20,15,14,16,18,31,30,29,24,21,17,11,13,12,10,5,9,8,6,7,3,4,2,1/E:(3,4)(5,6)(7,8)(9,10)(28,29)(30,31)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.3,16.3,17.3,18.3,19.3,20.3,26.1,27.1,28.1,29.1,30.1,31.1/rA:59SSO1O1OO1O1O1O1NNNNCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;;s2;s2;;;s1;s2;;;s10;s11s14;s10;s1;s5s16;s17;s17;s2;s19;s20;s12s22s23;s21;s21;s25;s26;s13s27s28;s8s12;s9s13;s30;s31;s14;s14;s15;s15;s16;s16;s11;s18;s18;s19;s20;s22;s23;s25;s26;s5;s27;s28;s12;s13;s32;s32;s32;s33;s33;s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1340027 0.0813942 0.0577272</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= 33411 NPrTT= 168100 LenC2= 26212 LenP2D= 75580.</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= 398 RedAO= T EigKep= 5.80D-04 NBF= 398</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 398 1.00D-06 EigRej= -1.00D+00 NBFU= 398</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= 373 373 373 373 373 MxSgAt= 59 MxSgA2= 59.</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">-2315.76885548316</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2314.31568526773</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.453170215428</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2313.42532852758</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.890356740151</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2313.98299863663</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.557670109049</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2316.45394915348</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-2.470950516851</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2316.87426522189</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.420316068406</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2317.04746604966</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.173200827775</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2317.05943472718</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.011968677517</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2317.06706797724</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.007633250057</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2317.06908624340</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002018266161</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2317.06959850628</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000512262884</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2317.06965379351</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000055287228</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2317.06965942015</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005626634</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2317.06966083810</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001417958</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2317.06998216597</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000321327862</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2317.06997844560</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000003720364</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2317.06997903821</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000592608</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2317.06999060724</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000011569033</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2317.06999283465</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002227406</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2317.06999293231</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000097658</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2317.06999294642</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000014114</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2317.06999294699</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000569</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2317.06999294728</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000296</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2317.06999294697</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000319</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2317.06999294725</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000282</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">-2317.06999295</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">25</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">2.307831781319e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.331620014922e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">4.755005334919e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      499312 IEndB=      499312 NGot=   402653184 MDV=   402329315</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402329315 LenY=   402170470</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    59.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     60 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=111111111</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= 402652192 using IRadAn= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Generate precomputed XC quadrature information.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">IRaf= 650000000 NMat= 180 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 180 NMatS0= 180 NMatT0= 0 NMatD0= 180 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Integrals replicated using symmetry in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 180 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">180 vectors produced by pass 0 Test12= 3.50D-14 1.00D-09 XBig12= 8.71D+02 1.15D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 180 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">180 vectors produced by pass 1 Test12= 3.50D-14 1.00D-09 XBig12= 4.37D+02 2.40D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">180 vectors produced by pass 2 Test12= 3.50D-14 1.00D-09 XBig12= 1.23D+00 1.01D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">179 vectors produced by pass 3 Test12= 3.50D-14 1.00D-09 XBig12= 6.78D-04 1.54D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">139 vectors produced by pass 4 Test12= 3.50D-14 1.00D-09 XBig12= 8.78D-08 2.77D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">16 vectors produced by pass 5 Test12= 3.50D-14 1.00D-09 XBig12= 9.09D-12 2.44D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 3.50D-14 1.00D-09 XBig12= 3.01D-15 3.05D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.42D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 877 with 180 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 334.82 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">449.735 38.890 278.405 -3.702 15.759 276.332</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">751.234 59.639 523.734 -22.127 71.214 731.142</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">PT22555.500S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-12-21T02:55:40.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="131">-88.29702 -88.29583 -18.77514 -18.77035 -18.76897 -18.76156 -18.76156 -18.76077 -18.75954 -14.06941 -14.06587 -14.04292 -14.03313 -10.03197 -10.02986 -9.98810 -9.98432 -9.96432 -9.96255 -9.95887 -9.94705 -9.94320 -9.94215 -9.94137 -9.94028 -9.93971 -9.93877 -9.93767 -9.93507 -9.93066 -9.92697 -9.91471 -9.91437 -7.88810 -7.88725 -5.90779 -5.90728 -5.90643 -5.90539 -5.90524 -5.90416 -0.97506 -0.97392 -0.97225 -0.97089 -0.94053 -0.89027 -0.88744 -0.88217 -0.87484 -0.84976 -0.82851 -0.81114 -0.80695 -0.73253 -0.72909 -0.71338 -0.70937 -0.70398 -0.68960 -0.68424 -0.66357 -0.63793 -0.62515 -0.60173 -0.59806 -0.57859 -0.57717 -0.56646 -0.54505 -0.53965 -0.53218 -0.51705 -0.51328 -0.49480 -0.47834 -0.47529 -0.46204 -0.45487 -0.45158 -0.44742 -0.44181 -0.43395 -0.43073 -0.42980 -0.42352 -0.42087 -0.41934 -0.41703 -0.41120 -0.40745 -0.40390 -0.39923 -0.39322 -0.38928 -0.38714 -0.37933 -0.37742 -0.37574 -0.37185 -0.36840 -0.36652 -0.36505 -0.36324 -0.35645 -0.34726 -0.33984 -0.33793 -0.33578 -0.33449 -0.32651 -0.29922 -0.29567 -0.29414 -0.26648 -0.26089 -0.25881 -0.25370 -0.25209 -0.24788 -0.24528 -0.24157 -0.23820 -0.23696 -0.23400 -0.22899 -0.22832 -0.22599 -0.22568 -0.21669 -0.21123</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="267">-0.10197 -0.08818 -0.08590 -0.08010 -0.06942 -0.06511 -0.04528 -0.03916 -0.01557 -0.01020 -0.00613 0.00368 0.01033 0.01879 0.02390 0.02752 0.03254 0.06308 0.07410 0.07632 0.07841 0.08096 0.08346 0.08982 0.09377 0.10088 0.10640 0.11107 0.11385 0.11793 0.11898 0.12448 0.12827 0.13032 0.13141 0.13676 0.14276 0.14452 0.14794 0.14956 0.15075 0.15449 0.15748 0.16269 0.16504 0.16861 0.17344 0.18065 0.18789 0.19000 0.19104 0.19385 0.19535 0.20056 0.20786 0.21887 0.22315 0.23198 0.23464 0.24023 0.24452 0.24935 0.25244 0.25784 0.26379 0.26953 0.27208 0.27773 0.28079 0.28298 0.29245 0.29940 0.30319 0.30766 0.31083 0.31516 0.31769 0.31960 0.32145 0.32692 0.33367 0.33885 0.34298 0.34571 0.35087 0.35329 0.35412 0.35876 0.36006 0.36163 0.36978 0.37234 0.37522 0.37908 0.38445 0.38826 0.39030 0.39286 0.39848 0.40310 0.40689 0.41413 0.41540 0.42551 0.43142 0.43523 0.43903 0.44564 0.45039 0.46170 0.46462 0.46749 0.48062 0.48918 0.49292 0.49799 0.50122 0.50661 0.51191 0.53009 0.55131 0.55652 0.57144 0.57785 0.57817 0.58606 0.59065 0.59973 0.60126 0.60670 0.60848 0.61785 0.61950 0.62437 0.63104 0.64048 0.64578 0.65200 0.65702 0.66589 0.68151 0.68682 0.69176 0.69985 0.71066 0.72031 0.72779 0.73478 0.73841 0.74356 0.76395 0.77372 0.78284 0.78830 0.79594 0.79967 0.80459 0.80749 0.81490 0.81908 0.82702 0.83626 0.84762 0.85822 0.85938 0.87345 0.88654 0.88938 0.89425 0.90670 0.90922 0.91858 0.92112 0.92272 0.92730 0.93996 0.94415 0.95760 0.96552 0.97086 0.97901 0.98092 0.99483 0.99972 1.01972 1.02802 1.03652 1.04098 1.04871 1.06268 1.07470 1.07860 1.09065 1.09483 1.10563 1.12669 1.12870 1.14669 1.15477 1.15786 1.17174 1.18104 1.18555 1.19689 1.21097 1.21297 1.23248 1.24147 1.28891 1.30122 1.31574 1.35574 1.36427 1.37627 1.39168 1.41427 1.42435 1.44549 1.45578 1.49095 1.51709 1.60196 1.60401 1.64312 1.69902 1.72843 5.07050 5.07970 5.08742 5.12439 5.14218 5.17489 7.41573 7.42772 22.26062 22.26491 22.39210 22.39787 22.47243 22.51444 22.52343 22.52818 22.54699 22.55279 22.59253 22.60205 22.60376 22.60503 22.60796 22.64472 22.69034 22.69388 22.75114 22.75479 31.44035 31.47289 31.47655 31.48132 41.43360 41.43937 41.44549 41.45189 41.46003 41.53123 41.55526 191.66082 191.67478</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="59">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="59">S S O O O O O O O N N N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="59">0.912550 0.942177 -0.523968 -0.536352 -0.468968 -0.536800 -0.532245 -0.287122 -0.291609 -0.310275 -0.506327 -0.451456 -0.444330 -0.364704 -0.345381 -0.368781 -0.047191 -0.290419 -0.200635 -0.262217 -0.074866 -0.425358 -0.316896 0.499288 -0.195669 -0.257377 -0.426390 -0.322460 0.501045 0.266826 0.268794 -0.802880 -0.798850 0.276967 0.241511 0.270110 0.240482 0.271800 0.231507 0.308764 0.208254 0.204628 0.273195 0.291360 0.232755 0.313374 0.280068 0.292081 0.358423 0.233338 0.313407 0.310453 0.311413 0.250631 0.310637 0.210675 0.253594 0.295107 0.214311</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="33">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="33">S S O O O O O O O N N N N C C C C C C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="33">0.912550 0.942177 -0.523968 -0.536352 -0.110545 -0.536800 -0.532245 -0.287122 -0.291609 -0.310275 -0.197563 -0.141003 -0.132917 0.153774 0.165211 0.134526 -0.047191 0.122463 0.072561 0.029143 -0.074866 -0.192603 -0.003521 0.499288 0.084399 0.034704 -0.193052 -0.009053 0.501045 0.266826 0.268794 -0.030937 -0.035838</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00036</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-1.89395732e+00 -1.28348823e+00 -1.05743966e+00</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">4.49735013e+02 3.88903834e+01 2.78405331e+02 -3.70159497e+00 1.57590491e+01 2.76331777e+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">-1.2990 -0.4695 -0.0159 2.3239 4.4078 6.8194 14.5364 19.7027 22.7114</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="171">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="171">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="171">14.4193 19.6738 22.6346 31.7517 36.7787 39.9194 50.1447 63.6349 67.2454 75.0405 87.7302 91.9409 96.9728 101.7925 109.3484 116.3227 127.2850 134.4298 141.5959 144.2263 158.4733 165.3331 168.1672 176.6116 190.0887 207.5659 213.7765 217.3457 218.0523 224.7721 250.4779 274.2267 283.6179 310.9308 317.1923 324.2211 332.0428 349.5814 351.6298 366.8122 380.1045 386.8709 402.0470 409.7722 413.3540 414.5517 426.0504 444.4500 458.8726 491.2837 519.6639 526.8013 532.6963 548.6070 553.8693 561.7003 590.1147 598.7468 619.3810 619.4769 652.4053 661.9040 678.1051 678.3206 727.9627 730.2775 768.8297 794.5584 800.8240 821.9539 822.3083 824.5274 825.4053 826.5316 832.1307 875.2960 876.7124 879.6381 926.2367 931.5066 934.7254 937.6092 946.2558 948.7085 949.8927 988.1890 989.1496 1000.5476 1003.2653 1005.0554 1005.7501 1024.0905 1042.2976 1044.8565 1050.3312 1051.8735 1055.9747 1057.6238 1058.4959 1100.1190 1118.6471 1120.5409 1126.8521 1183.2211 1185.1202 1196.1185 1209.2101 1219.4086 1224.9452 1226.8553 1265.7214 1267.4848 1280.8887 1294.0973 1295.9909 1297.3469 1309.5430 1352.1728 1358.3707 1369.9349 1373.8901 1376.5456 1381.6778 1391.9383 1397.4527 1407.3502 1407.6229 1451.3893 1453.1747 1455.1716 1462.3776 1467.2159 1470.2434 1476.7283 1477.1548 1479.4290 1481.5065 1499.9107 1509.2706 1593.2627 1596.1223 1602.2480 1602.6630 1621.0372 1628.2975 2953.6185 2959.5494 2980.7664 2982.9723 2987.2194 3006.6615 3020.0818 3037.5587 3043.0577 3076.6082 3077.9048 3080.0513 3107.7040 3120.6012 3126.1538 3126.4496 3155.6167 3157.4866 3171.6341 3171.7987 3198.6291 3199.1694 3343.8554 3531.7677 3533.1545 3581.1555</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="171">5.9179 8.0156 6.2637 5.9455 4.6202 4.3739 6.3909 5.1151 4.2652 4.8651 4.3332 5.8102 4.6174 5.8638 4.7519 5.5009 3.4868 2.5090 1.4078 2.3964 2.3156 2.7288 3.5992 5.3816 5.2871 6.2058 6.5722 5.1766 7.3003 6.0102 2.9786 1.4406 5.0298 5.4900 5.5936 5.8286 4.0922 4.9214 5.3769 3.5924 4.8058 4.1509 4.4974 5.3214 3.0545 3.8125 7.3626 4.8040 5.4156 5.9203 3.1929 2.8136 2.9479 3.4838 4.2268 4.1037 3.0637 3.1663 6.9718 7.0054 1.2397 1.1934 5.5992 6.1950 3.3338 3.3083 1.4775 11.6189 12.8284 1.9603 1.7563 2.5487 3.0672 2.0419 1.6429 2.6803 1.3841 1.3896 10.3556 9.1917 6.4725 8.2652 2.3948 1.4089 1.4061 4.8393 4.4225 1.6442 1.5882 1.3226 1.3198 3.9727 3.0612 1.6560 3.1177 1.6470 2.4155 2.3053 2.1767 2.2252 1.3133 1.3171 2.5083 1.1267 1.1254 1.1620 1.1480 3.3993 3.4693 1.2556 1.9392 1.8430 1.1324 1.4008 1.4111 1.1581 1.1286 1.2439 1.2705 3.2182 1.4110 3.2597 1.2497 1.2264 1.4012 5.0970 4.7929 1.1061 1.0598 1.0715 1.0869 1.0746 1.1189 1.9512 1.9367 1.1720 1.1620 2.1386 2.3254 7.0348 7.1589 5.5190 5.6955 4.3279 4.5015 1.0565 1.0610 1.0381 1.0580 1.0375 1.0564 1.1044 1.1013 1.1035 1.0976 1.1074 1.0985 1.0991 1.0987 1.0904 1.0903 1.0912 1.0911 1.0953 1.0954 1.0948 1.0949 1.0743 1.0765 1.0766 1.0665</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="171">0.0007 0.0018 0.0019 0.0035 0.0037 0.0041 0.0095 0.0122 0.0114 0.0161 0.0196 0.0289 0.0256 0.0358 0.0335 0.0439 0.0333 0.0267 0.0166 0.0294 0.0343 0.0439 0.0600 0.0989 0.1126 0.1575 0.1770 0.1441 0.2045 0.1789 0.1101 0.0638 0.2384 0.3127 0.3316 0.3610 0.2658 0.3544 0.3917 0.2848 0.4091 0.3660 0.4283 0.5265 0.3075 0.3860 0.7874 0.5591 0.6719 0.8419 0.5080 0.4600 0.4929 0.6178 0.7640 0.7628 0.6286 0.6688 1.5758 1.5839 0.3109 0.3081 1.5169 1.6794 1.0409 1.0395 0.5146 4.3218 4.8473 0.7803 0.6997 1.0209 1.2312 0.8219 0.6703 1.2099 0.6268 0.6335 5.2344 4.6992 3.3319 4.2810 1.2634 0.7471 0.7475 2.7843 2.5494 0.9698 0.9419 0.7872 0.7866 2.4548 1.9594 1.0652 2.0265 1.0737 1.5870 1.5193 1.4369 1.5867 0.9683 0.9743 1.8766 0.9294 0.9313 0.9795 0.9890 2.9781 3.0671 1.1135 1.8304 1.7445 1.0947 1.3822 1.3964 1.1484 1.1403 1.3400 1.3812 3.5585 1.5692 3.6392 1.4056 1.4000 1.6122 5.9479 5.5952 1.3728 1.3186 1.3368 1.3695 1.3630 1.4251 2.5070 2.4898 1.5114 1.5026 2.8347 3.1209 10.5215 10.7456 8.3477 8.6192 6.7006 7.0319 5.4301 5.4754 5.4344 5.5466 5.4549 5.6268 5.9351 5.9870 6.0206 6.1213 6.1810 6.1402 6.2539 6.3040 6.2786 6.2789 6.4021 6.4093 6.4915 6.4930 6.5995 6.6024 7.0771 7.9114 7.9182 8.0587</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="171">2.8198 0.7716 3.1833 0.1211 1.8645 2.9178 0.4604 0.3140 1.8118 1.6112 5.9293 10.0509 4.2483 1.4761 0.3762 19.2945 5.0432 2.6277 2.2030 3.6598 2.4631 8.4313 3.1487 6.5375 5.2378 2.0170 8.5523 6.9365 11.1704 6.5312 19.8562 185.2223 20.5235 1.3849 0.3223 13.6069 1.2085 7.6903 51.7763 1.3926 3.2056 5.0974 3.3651 0.8965 0.1993 0.1705 13.5961 38.9963 36.9123 30.2283 17.2667 36.3175 101.0986 11.9116 13.2569 179.1126 2.8511 0.8733 0.6783 2.4335 55.2475 56.3446 5.9593 3.8565 0.4566 0.2360 35.8567 113.3803 86.6468 11.0622 9.5393 52.8411 25.7323 29.5320 50.4779 57.3687 64.7278 37.2490 34.2119 73.9344 1.8182 44.1133 6.2386 4.0281 2.3385 2.1054 2.8912 12.8804 18.6882 4.4108 1.0596 7.0971 36.3059 43.0347 13.8707 36.7832 27.5534 4.6187 43.6146 23.2271 10.5652 9.2359 32.2061 14.1115 34.3497 15.1582 25.5296 24.1042 49.1103 7.8728 11.5886 71.0509 14.9849 10.7758 69.4596 8.5851 24.1012 19.3071 8.2269 99.0870 45.1640 300.0968 52.0549 55.3527 2.7229 23.2786 3.5656 20.5008 12.1117 18.2143 0.2414 25.7880 30.9611 44.2332 4.0921 12.2623 12.4572 84.0214 711.8143 65.3164 117.9429 21.9154 37.2548 7.0457 180.6807 53.6744 68.1332 28.1935 9.3382 14.4886 16.0243 61.4796 11.3077 6.4154 7.9603 14.9433 10.5737 12.0873 8.8590 12.2273 11.9782 4.5117 4.9842 2.1779 2.3354 5.3885 5.7037 12.7953 18.3015 16.9619 7.2578</array>
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</module>
