<?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-KIMIK2019</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000170453</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">6-Sep-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="S" id="a1" x3="2.7487" y3="4.0224" z3="0.3646"/>
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                        id="a2"
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                        y3="0.7039"
                        z3="-0.3064"/>
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                        id="a3"
                        x3="3.3771"
                        y3="-2.6913"
                        z3="0.3958"/>
                  <atom elementType="O"
                        id="a4"
                        x3="7.1556"
                        y3="0.9936"
                        z3="-0.4341"/>
                  <atom elementType="O"
                        id="a5"
                        x3="2.8579"
                        y3="4.5395"
                        z3="-1.1806"/>
                  <atom elementType="O" id="a6" x3="1.3453" y3="4.0812" z3="0.7383"/>
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                  <atom elementType="O"
                        id="a8"
                        x3="-3.9544"
                        y3="-0.6899"
                        z3="-0.2996"/>
                  <atom elementType="O"
                        id="a9"
                        x3="-4.3975"
                        y3="1.5195"
                        z3="-1.4298"/>
                  <atom elementType="O"
                        id="a10"
                        x3="-4.8421"
                        y3="1.2244"
                        z3="1.0479"/>
                  <atom elementType="O"
                        id="a11"
                        x3="-10.7671"
                        y3="-1.2595"
                        z3="0.6754"/>
                  <atom elementType="O"
                        id="a12"
                        x3="-9.2703"
                        y3="-0.8675"
                        z3="2.3405"/>
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                        x3="1.5075"
                        y3="-0.9012"
                        z3="0.7244"/>
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                        x3="5.4958"
                        y3="2.9592"
                        z3="-0.1535"/>
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                        x3="3.8784"
                        y3="-0.3798"
                        z3="0.2450"/>
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                        x3="4.8651"
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                        x3="4.5326"
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                        x3="3.2166"
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                        z3="0.3115"/>
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                        x3="5.6113"
                        y3="-2.2212"
                        z3="-0.0535"/>
                  <atom elementType="C"
                        id="a21"
                        x3="6.5981"
                        y3="-1.2573"
                        z3="-0.2706"/>
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                        id="a22"
                        x3="4.2153"
                        y3="-1.8177"
                        z3="0.2119"/>
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                        x3="6.2611"
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                        z3="-0.2382"/>
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                        y3="1.3717"
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                        x3="5.9439"
                        y3="-3.5808"
                        z3="-0.0868"/>
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                        id="a26"
                        x3="7.9176"
                        y3="-1.6529"
                        z3="-0.5212"/>
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                        x3="0.1265"
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                        z3="0.4654"/>
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                        x3="7.2600"
                        y3="-3.9706"
                        z3="-0.3367"/>
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                        id="a29"
                        x3="8.2446"
                        y3="-3.0088"
                        z3="-0.5538"/>
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                        id="a30"
                        x3="-0.7684"
                        y3="-1.5369"
                        z3="1.2870"/>
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                        id="a31"
                        x3="-0.3568"
                        y3="-0.1047"
                        z3="-0.6147"/>
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                        id="a32"
                        x3="-2.6176"
                        y3="-0.7416"
                        z3="-0.0490"/>
                  <atom elementType="C"
                        id="a33"
                        x3="-2.1384"
                        y3="-1.4841"
                        z3="1.0301"/>
                  <atom elementType="C"
                        id="a34"
                        x3="-1.7268"
                        y3="-0.0519"
                        z3="-0.8714"/>
                  <atom elementType="C"
                        id="a35"
                        x3="-6.4669"
                        y3="0.1942"
                        z3="-0.6808"/>
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                        id="a36"
                        x3="-7.3235"
                        y3="-0.1365"
                        z3="0.3550"/>
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                        id="a37"
                        x3="-6.8725"
                        y3="0.1332"
                        z3="-2.0031"/>
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                        id="a38"
                        x3="-8.6255"
                        y3="-0.5407"
                        z3="0.0598"/>
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                        id="a39"
                        x3="-8.1746"
                        y3="-0.2708"
                        z3="-2.2984"/>
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                        id="a40"
                        x3="-9.0511"
                        y3="-0.6077"
                        z3="-1.2670"/>
                  <atom elementType="C"
                        id="a41"
                        x3="-9.5398"
                        y3="-0.8907"
                        z3="1.1349"/>
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                        id="a42"
                        x3="1.2157"
                        y3="1.6789"
                        z3="0.7553"/>
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                        id="a43"
                        x3="1.7998"
                        y3="-1.7453"
                        z3="1.2076"/>
                  <atom elementType="H"
                        id="a44"
                        x3="5.1965"
                        y3="-4.3519"
                        z3="0.0787"/>
                  <atom elementType="H"
                        id="a45"
                        x3="8.7056"
                        y3="-0.9248"
                        z3="-0.6937"/>
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                        id="a46"
                        x3="5.2382"
                        y3="3.9356"
                        z3="-0.1567"/>
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                        id="a47"
                        x3="6.4594"
                        y3="2.7189"
                        z3="-0.3378"/>
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                        id="a48"
                        x3="7.5173"
                        y3="-5.0256"
                        z3="-0.3624"/>
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                        id="a49"
                        x3="9.2684"
                        y3="-3.3151"
                        z3="-0.7483"/>
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                        x3="-0.4081"
                        y3="-2.1184"
                        z3="2.1319"/>
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                        id="a51"
                        x3="0.3143"
                        y3="0.4179"
                        z3="-1.2910"/>
                  <atom elementType="H"
                        id="a52"
                        x3="-2.8280"
                        y3="-2.0227"
                        z3="1.6744"/>
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                        id="a53"
                        x3="-2.0746"
                        y3="0.5093"
                        z3="-1.7329"/>
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                        id="a54"
                        x3="2.2621"
                        y3="4.0854"
                        z3="-1.8219"/>
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                        id="a55"
                        x3="-6.9902"
                        y3="-0.0932"
                        z3="1.3879"/>
                  <atom elementType="H"
                        id="a56"
                        x3="-6.2041"
                        y3="0.3816"
                        z3="-2.8215"/>
                  <atom elementType="H"
                        id="a57"
                        x3="-8.5048"
                        y3="-0.3251"
                        z3="-3.3317"/>
                  <atom elementType="H"
                        id="a58"
                        x3="-10.0555"
                        y3="-0.9174"
                        z3="-1.5418"/>
                  <atom elementType="H"
                        id="a59"
                        x3="-11.3761"
                        y3="-1.4930"
                        z3="1.4083"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a19" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a2 a35" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a3 a22" order="S"/>
                  <bond atomRefs2="a4 a23" order="S"/>
                  <bond atomRefs2="a5 a54" order="S"/>
                  <bond atomRefs2="a8 a32" order="S"/>
                  <bond atomRefs2="a11 a41" order="S"/>
                  <bond atomRefs2="a11 a59" order="S"/>
                  <bond atomRefs2="a12 a41" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a27" order="S"/>
                  <bond atomRefs2="a13 a43" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a47" order="S"/>
                  <bond atomRefs2="a14 a46" order="S"/>
                  <bond atomRefs2="a15 a22" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a16 a23" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a17 a24" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a19 a24" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a25" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a26" order="S"/>
                  <bond atomRefs2="a24 a42" order="S"/>
                  <bond atomRefs2="a25 a28" order="S"/>
                  <bond atomRefs2="a25 a44" order="S"/>
                  <bond atomRefs2="a26 a29" order="S"/>
                  <bond atomRefs2="a26 a45" order="S"/>
                  <bond atomRefs2="a27 a31" order="S"/>
                  <bond atomRefs2="a27 a30" order="S"/>
                  <bond atomRefs2="a28 a29" order="S"/>
                  <bond atomRefs2="a28 a48" order="S"/>
                  <bond atomRefs2="a29 a49" order="S"/>
                  <bond atomRefs2="a30 a33" order="S"/>
                  <bond atomRefs2="a30 a50" order="S"/>
                  <bond atomRefs2="a31 a34" order="S"/>
                  <bond atomRefs2="a31 a51" order="S"/>
                  <bond atomRefs2="a32 a34" order="S"/>
                  <bond atomRefs2="a32 a33" order="S"/>
                  <bond atomRefs2="a33 a52" order="S"/>
                  <bond atomRefs2="a34 a53" order="S"/>
                  <bond atomRefs2="a35 a37" order="S"/>
                  <bond atomRefs2="a35 a36" order="S"/>
                  <bond atomRefs2="a36 a38" order="S"/>
                  <bond atomRefs2="a36 a55" order="S"/>
                  <bond atomRefs2="a37 a39" order="S"/>
                  <bond atomRefs2="a37 a56" order="S"/>
                  <bond atomRefs2="a38 a41" order="S"/>
                  <bond atomRefs2="a38 a40" order="S"/>
                  <bond atomRefs2="a39 a40" order="S"/>
                  <bond atomRefs2="a39 a57" order="S"/>
                  <bond atomRefs2="a40 a58" order="S"/>
               </bondArray>
               <formula concise="C 27 H 18 N 2 O 10 S 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">576.4263</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/C27H18N2O10S2/c28-24-21(40(34,35)36)13-20(22-23(24)26(31)19-7-2-1-6-18(19)25(22)30)29-15-8-10-16(11-9-15)39-41(37,38)17-5-3-4-14(12-17)27(32)33/h1-13,29,32,34H,28H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:28,29,39,40,37,25,26,30,31,33,34,36,24,38,27,32,35,20,21,17,19,15,16,18,22,23,41,14,13,3,4,11,12,5,6,7,9,10,8,1,2/E:(8,9)(10,11)(35,36)(37,38)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,30.1,31.1,33.1,35.1,36.1,37.1,38.1/rA:59SSO1O1OO1O1OO1O1OO1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s1;s1;s1;s2;s2;s2;;;;;;s15;s13s15;s14s16;s1s18;;s20;s3s15s20;s4s16s21;s17s19;s20;s21;s13;s25;s26s28;s27;s27;s8;s30s32;s31s32;s2;s35;s35;s36;s37;s38s39;s11s12s38;s24;s13;s25;s26;s14;s14;s28;s29;s30;s31;s33;s34;s5;s36;s37;s39;s40;s11;/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-12515.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=000170453.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000170453</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 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 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</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 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="59">0 0 0 0 0 0 0 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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</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="63">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 R61 R62 R63</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="63">1 1 1 1 2 2 2 2 3 4 5 8 11 11 12 13 13 13 14 14 14 15 15 15 16 16 17 18 19 20 20 20 21 21 24 25 25 26 26 27 27 28 28 29 30 30 31 31 32 32 33 34 35 35 36 36 37 37 38 38 39 39 40</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="63">5 6 7 19 8 9 10 35 22 23 54 32 41 59 41 17 27 43 18 46 47 16 17 22 18 23 24 19 24 21 22 25 23 26 42 28 44 29 45 30 31 29 48 49 33 50 34 51 33 34 52 53 36 37 38 55 39 56 40 41 40 57 58</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="63">1.6331 1.4535 1.4527 1.7533 1.639 1.4502 1.4511 1.7671 1.2246 1.2245 0.9861 1.3611 1.3614 0.9811 1.2356 1.4138 1.4061 1.0156 1.416 1.0098 1.0101 1.3965 1.4001 1.4772 1.4 1.4773 1.3951 1.3952 1.3934 1.3964 1.4772 1.4001 1.4772 1.4001 1.0856 1.3952 1.0866 1.3952 1.0867 1.3969 1.397 1.3934 1.0862 1.0862 1.3949 1.0871 1.3948 1.0867 1.3948 1.3948 1.0866 1.0854 1.3842 1.3845 1.3949 1.0862 1.3949 1.0855 1.395 1.4541 1.3948 1.0861 1.0864</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="63">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="102">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="102">5 5 5 6 6 7 8 8 8 9 9 10 1 2 41 17 17 27 18 18 46 16 16 17 15 15 18 13 13 15 14 14 16 1 1 18 21 21 22 20 20 23 3 3 15 4 4 16 17 17 19 20 20 28 21 21 29 13 13 30 25 25 29 26 26 28 27 27 33 27 27 34 8 8 33 30 30 32 31 31 32 2 2 36 35 35 38 35 35 39 36 36 40 37 37 40 38 38 39 11 11 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="102">1 1 1 1 1 1 2 2 2 2 2 2 5 8 11 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 32 32 32 33 33 33 34 34 34 35 35 35 36 36 36 37 37 37 38 38 38 39 39 39 40 40 40 41 41 41</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="102">6 7 19 7 19 19 9 10 35 10 35 35 54 32 59 27 43 43 46 47 47 17 22 22 18 23 23 15 24 24 16 19 19 18 24 24 22 25 25 23 26 26 15 20 20 16 21 21 19 42 42 28 44 44 29 45 45 30 31 31 29 48 48 28 49 49 33 50 50 34 51 51 33 34 34 32 52 52 32 53 53 36 37 37 38 55 55 39 56 56 40 41 41 40 57 57 39 58 58 12 38 38</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="102">107.1589 108.2814 104.9814 120.9547 107.7234 106.6761 109.2288 108.0789 104.2951 121.7552 105.5498 106.5536 115.4114 123.3564 111.8347 132.5258 113.6915 113.7139 121.3587 120.3953 118.2172 119.9097 120.4848 119.6056 119.9225 120.4712 119.6063 123.1268 116.8883 119.9848 122.091 117.9341 119.9749 121.7544 118.1374 120.1082 120.478 119.9161 119.6059 120.482 119.918 119.6 122.3396 118.6189 119.0415 122.5264 118.4311 119.0425 120.0998 119.9567 119.9136 119.9778 121.4749 118.5472 119.9776 121.4996 118.5228 120.1271 120.1696 119.7033 120.1069 119.937 119.9561 120.1036 119.9446 119.9518 120.1447 120.5867 119.2686 120.1456 121.5445 118.2833 120.0074 119.9944 119.9982 120.0054 119.6922 120.3024 120.0029 118.7097 121.2651 119.2238 119.2504 121.5257 119.2418 120.8081 119.9476 119.2366 121.9804 118.7804 119.9982 120.0128 119.989 119.999 119.977 120.0239 119.9986 122.4346 117.5667 122.0765 112.489 125.4346</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="102">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="150">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="150">6 7 19 5 5 6 6 7 7 9 10 35 8 8 9 9 10 10 2 2 59 59 27 27 43 43 17 17 43 43 46 46 47 47 17 17 22 22 16 16 22 22 16 16 17 17 15 15 23 23 15 15 18 18 13 13 15 15 14 14 16 16 1 1 18 18 22 22 25 25 21 21 25 25 21 21 22 22 20 20 26 26 20 20 23 23 20 20 44 44 21 21 45 45 13 13 31 31 13 13 30 30 25 25 48 48 27 27 50 50 27 27 51 51 8 8 34 34 8 8 33 33 2 2 37 37 2 2 36 36 35 35 55 55 35 35 56 56 36 36 41 41 36 36 40 40 37 37 57 57</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="150">1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 8 8 11 11 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27 27 28 28 28 28 30 30 30 30 31 31 31 31 32 32 32 32 32 32 32 32 35 35 35 35 35 35 35 35 36 36 36 36 37 37 37 37 38 38 38 38 38 38 38 38 39 39 39 39</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="150">5 5 5 19 19 19 19 19 19 8 8 8 35 35 35 35 35 35 32 32 41 41 17 17 17 17 27 27 27 27 18 18 18 18 16 16 16 16 17 17 17 17 22 22 22 22 18 18 18 18 23 23 23 23 24 24 24 24 19 19 19 19 24 24 24 24 21 21 21 21 22 22 22 22 25 25 25 25 23 23 23 23 26 26 26 26 28 28 28 28 29 29 29 29 30 30 30 30 31 31 31 31 29 29 29 29 33 33 33 33 34 34 34 34 33 33 33 33 34 34 34 34 36 36 36 36 37 37 37 37 38 38 38 38 39 39 39 39 40 40 40 40 41 41 41 41 40 40 40 40</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="150">54 54 54 18 24 18 24 18 24 32 32 32 36 37 36 37 36 37 33 34 12 38 15 24 15 24 30 31 30 31 16 19 16 19 18 23 18 23 13 24 13 24 3 20 3 20 14 19 14 19 4 21 4 21 19 42 19 42 1 24 1 24 17 42 17 42 23 26 23 26 3 15 3 15 28 44 28 44 4 16 4 16 29 45 29 45 29 48 29 48 28 49 28 49 33 50 33 50 34 51 34 51 26 49 26 49 32 52 32 52 32 53 32 53 30 52 30 52 31 53 31 53 38 55 38 55 39 56 39 56 40 41 40 41 40 57 40 57 39 58 39 58 11 12 11 12 38 58 38 58</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="150">-52.6055 175.4093 61.7527 70.0298 -110.0024 -176.0073 3.9605 -44.7506 135.2172 67.5579 -66.8849 -179.9929 89.9182 -89.9995 -155.0147 25.0676 -24.2756 155.8067 120.0033 -59.9931 -0.014 -179.9688 -149.8789 30.0512 33.3915 -146.6783 -150.0542 29.9767 26.6748 -153.2943 177.9858 -1.9995 -0.0277 179.987 -0.0225 179.9796 179.9696 -0.0283 179.9516 0.0235 -0.0406 -179.9687 -179.8885 0.0454 0.1037 -179.9624 -179.9758 0.0091 0.0221 -179.9929 179.9861 -0.0034 -0.0118 179.9986 -179.9436 2.0437 -0.0111 -178.0238 -0.044 179.9889 179.9704 0.0033 -179.9706 -1.9571 -0.0023 178.0113 -0.0007 -179.9963 -179.9962 0.0082 179.9058 -0.0306 -0.0988 179.9648 -0.0005 179.9941 -179.9959 -0.0014 -179.9718 0.0182 0.0239 -179.9862 0.0064 179.9929 -179.9892 -0.0028 -0.022 -179.9991 179.9832 0.0062 -0.0289 179.9974 179.9842 0.0105 -179.9754 0.0872 -0.0061 -179.9435 179.981 1.8893 0.0117 -178.08 0.0368 -179.9895 -179.9862 -0.0125 -0.0025 -179.952 179.9357 -0.0138 -0.0087 -178.3137 178.1446 -0.1605 -179.9909 -0.0417 0.0056 179.9548 179.9964 -1.7427 0.0 178.2608 -179.9099 -0.4796 0.0059 179.4362 179.92 0.5179 0.0043 -179.3978 -0.0152 -179.9407 -179.4505 0.624 -0.0051 -179.8632 179.4163 -0.4418 0.0145 179.9774 179.94 -0.0971 179.8762 -0.0768 -0.0493 179.9977 -0.0043 -179.9689 179.8538 -0.1109</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="150">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">325</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= 42195 NPrTT= 217724 LenC2= 26336 LenP2D= 77217.</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= 462 RedAO= T EigKep= 1.06D-04 NBF= 462</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 462 1.00D-06 EigRej= -1.00D+00 NBFU= 462</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 33 out of a maximum of 325</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
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                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-3.46574651D-08.</array>
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                        <array dataType="xsd:double" dictRef="cc:newval" size="315">3.50855 3.04872 3.07404 3.54586 4.09534 3.09356 3.09396 3.56393 2.45158 2.44374 1.89377 2.55740 2.65039 1.87952 2.36769 2.62823 2.65042 1.99316 2.57324 1.94118 1.95949 2.72086 2.72859 2.79758 2.74226 2.79169 2.69878 2.72057 2.61408 2.68959 2.79002 2.68214 2.80348 2.67945 2.06745 2.65865 2.06707 2.66020 2.06710 2.70579 2.70785 2.68402 2.06919 2.06935 2.63846 2.07074 2.64175 2.06648 2.71499 2.71184 2.06714 2.06866 2.64405 2.65623 2.68027 2.06865 2.67258 2.06899 2.68176 2.81597 2.66679 2.06804 2.06597 1.90002 1.88864 1.65819 2.09595 1.92835 1.94084 2.03302 1.84107 1.67324 2.09845 1.87054 1.89734 1.88352 2.00332 1.90148 2.27282 1.93669 2.06877 2.09855 2.01571 2.16333 2.10443 2.09459 2.08384 2.11050 2.10510 2.06751 2.09901 2.11836 2.06491 2.13180 2.13941 2.01150 2.11147 1.99283 2.17848 2.10352 2.09191 2.08774 2.10882 2.08946 2.08489 2.11840 2.08344 2.08125 2.13190 2.07960 2.07166 2.09451 2.10618 2.08026 2.09553 2.06507 2.12258 2.09647 2.06273 2.12398 2.03631 2.16566 2.07957 2.09584 2.09445 2.09290 2.09716 2.09355 2.09247 2.10784 2.07632 2.09884 2.09593 2.10587 2.07982 2.11170 2.09848 2.07233 2.09979 2.11483 2.06853 2.11024 2.11113 2.06100 2.06788 2.05346 2.16184 2.05167 2.13394 2.09744 2.05528 2.09787 2.12990 2.09897 2.05337 2.13084 2.09938 2.08768 2.09613 2.09920 2.07579 2.10819 2.12957 1.96022 2.19340 1.17493 -1.13026 -3.12463 1.57955 -1.53281 -2.74392 0.42691 -0.37078 2.80005 1.53569 -0.84145 -2.78382 1.34102 -1.79859 -2.84663 0.29694 -0.55359 2.58998 1.34416 -1.83731 0.00089 -3.14150 -2.86270 0.32538 0.16886 -2.92624 -2.79353 0.41034 0.46505 -2.61427 -3.01495 0.09194 0.01758 3.12448 0.01090 -3.11751 -3.10313 0.05164 3.13040 -0.05628 -0.03858 3.05793 3.06606 -0.06041 -0.04830 3.10841 -3.13628 0.03764 -0.00759 -3.11685 3.11769 -0.01651 -0.01105 3.13794 -3.13593 0.07805 0.05127 -3.01793 0.02069 3.12979 3.12979 -0.04429 3.11085 -0.10207 -0.00021 3.07006 0.00056 3.13622 -3.13440 0.00126 -3.09246 0.03432 0.04251 -3.11390 -0.00309 3.13819 -3.13811 0.00317 3.13878 -0.00998 0.00311 3.13753 0.00124 -3.13925 3.13698 -0.00350 0.00242 -3.13947 -3.13885 0.00245 -0.00192 3.14103 3.13852 -0.00171 -3.10347 0.05873 -0.02092 3.14127 3.11155 0.03054 0.03368 -3.04733 0.00009 3.14032 -3.14121 -0.00098 0.01272 -3.12016 3.13345 0.00056 -0.03849 -3.13613 3.04343 -0.05421 3.08573 -0.06434 -0.01657 3.11654 -3.07293 0.02595 0.02968 3.12856 3.13867 0.01493 -0.00504 -3.12877 -3.13668 -0.01273 0.00701 3.13096 0.00305 -3.14067 3.12718 -0.01654 -0.00698 3.13487 -3.13059 0.01126 -0.00336 3.14156 3.14045 0.00219 3.13473 -0.00770 -0.00903 3.13173 0.00539 -3.13959 -3.13646 0.00174</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">0.000092 0.000008 0.006215 0.001442</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">-5.927714e-08</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="63">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 R61 R62 R63</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="63">1 1 1 1 2 2 2 2 3 4 5 8 11 11 12 13 13 13 14 14 14 15 15 15 16 16 17 18 19 20 20 20 21 21 24 25 25 26 26 27 27 28 28 29 30 30 31 31 32 32 33 34 35 35 36 36 37 37 38 38 39 39 40</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="63">5 6 7 19 8 9 10 35 22 23 54 32 41 59 41 17 27 43 18 46 47 16 17 22 18 23 24 19 24 21 22 25 23 26 42 28 44 29 45 30 31 29 48 49 33 50 34 51 33 34 52 53 36 37 38 55 39 56 40 41 40 57 58</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="63">1.8566 1.6132 1.6267 1.8765 2.1672 1.637 1.6372 1.8859 1.2974 1.2932 1.0021 1.3534 1.4025 0.9946 1.2529 1.3908 1.4025 1.0548 1.3617 1.0272 1.0369 1.4398 1.4439 1.4804 1.4511 1.4773 1.4282 1.4396 1.3833 1.4233 1.4764 1.4193 1.4835 1.4179 1.094 1.4069 1.0938 1.4077 1.0939 1.4318 1.4329 1.4203 1.095 1.0951 1.3962 1.0958 1.398 1.0935 1.4367 1.435 1.0939 1.0947 1.3992 1.4056 1.4183 1.0947 1.4143 1.0949 1.4191 1.4902 1.4112 1.0944 1.0933</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="63">-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</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="102">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="102">5 5 5 6 6 7 8 8 8 9 9 10 1 2 41 17 17 27 18 18 46 16 16 17 15 15 18 13 13 15 14 14 16 1 1 18 21 21 22 20 20 23 3 3 15 4 4 16 17 17 19 20 20 28 21 21 29 13 13 30 25 25 29 26 26 28 27 27 33 27 27 34 8 8 33 30 30 32 31 31 32 2 2 36 35 35 38 35 35 39 36 36 40 37 37 40 38 38 39 11 11 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="102">1 1 1 1 1 1 2 2 2 2 2 2 5 8 11 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 32 32 32 33 33 33 34 34 34 35 35 35 36 36 36 37 37 37 38 38 38 39 39 39 40 40 40 41 41 41</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="102">6 7 19 7 19 19 9 10 35 10 35 35 54 32 59 27 43 43 46 47 47 17 22 22 18 23 23 15 24 24 16 19 19 18 24 24 22 25 25 23 26 26 15 20 20 16 21 21 19 42 42 28 44 44 29 45 45 30 31 31 29 48 48 28 49 49 33 50 50 34 51 51 33 34 34 32 52 52 32 53 53 36 37 37 38 55 55 39 56 56 40 41 41 40 57 57 39 58 58 12 38 38</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="102">108.8769 108.1927 95.0154 120.0934 110.4755 111.2064 116.4638 105.4989 95.8686 120.2285 107.179 108.7171 107.9141 114.7806 108.9478 130.2265 110.9565 118.5347 120.2374 115.4898 123.9497 120.5749 120.0107 119.3958 120.9216 120.613 118.4612 120.2599 121.376 118.3121 122.1441 122.5792 115.2496 120.9706 114.1833 124.8229 120.5231 119.8578 119.618 120.8255 119.7169 119.4567 121.3761 119.3701 119.2482 122.1463 119.154 118.6984 120.0012 120.6784 119.1925 120.0647 118.3201 121.6152 120.1187 118.186 121.6953 116.6704 124.0843 119.1511 120.0827 120.0036 119.9136 120.1589 119.9521 119.889 120.7693 118.9646 120.2556 120.088 120.6569 119.1652 120.9864 120.2376 118.7375 120.3096 121.1717 118.517 120.9065 120.9585 118.089 118.4798 117.6555 123.8646 117.5517 122.2681 120.1722 117.7585 120.1988 122.0347 120.2622 117.6501 122.0876 120.2856 119.6154 120.099 120.2759 118.9339 120.7899 122.0159 112.3117 125.6724</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="102">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="149">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="149">6 7 19 5 5 6 6 7 7 9 10 35 8 8 9 9 10 10 2 2 59 59 27 27 43 43 17 17 43 43 46 46 47 47 17 17 22 22 16 16 22 22 16 16 17 17 15 15 23 23 15 15 18 18 13 13 15 15 14 14 16 16 1 1 18 18 22 22 25 25 21 21 25 25 21 21 22 22 20 20 26 26 20 20 23 23 20 20 44 44 21 21 45 45 13 13 31 31 13 13 30 30 25 25 48 48 27 27 50 50 27 27 51 51 8 8 34 34 8 8 33 33 2 2 37 37 2 2 36 36 35 35 55 55 35 35 56 56 36 36 41 41 36 36 40 40 37 37 57</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="149">1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 8 8 11 11 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27 27 28 28 28 28 30 30 30 30 31 31 31 31 32 32 32 32 32 32 32 32 35 35 35 35 35 35 35 35 36 36 36 36 37 37 37 37 38 38 38 38 38 38 38 38 39 39 39</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="149">5 5 5 19 19 19 19 19 19 8 8 8 35 35 35 35 35 35 32 32 41 41 17 17 17 17 27 27 27 27 18 18 18 18 16 16 16 16 17 17 17 17 22 22 22 22 18 18 18 18 23 23 23 23 24 24 24 24 19 19 19 19 24 24 24 24 21 21 21 21 22 22 22 22 25 25 25 25 23 23 23 23 26 26 26 26 28 28 28 28 29 29 29 29 30 30 30 30 31 31 31 31 29 29 29 29 33 33 33 33 34 34 34 34 33 33 33 33 34 34 34 34 36 36 36 36 37 37 37 37 38 38 38 38 39 39 39 39 40 40 40 40 41 41 41 41 40 40 40</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="149">54 54 54 18 24 18 24 18 24 32 32 32 36 37 36 37 36 37 33 34 12 38 15 24 15 24 30 31 30 31 16 19 16 19 18 23 18 23 13 24 13 24 3 20 3 20 14 19 14 19 4 21 4 21 19 42 19 42 1 24 1 24 17 42 17 42 23 26 23 26 3 15 3 15 28 44 28 44 4 16 4 16 29 45 29 45 29 48 29 48 28 49 28 49 33 50 33 50 34 51 34 51 26 49 26 49 32 52 32 52 32 53 32 53 30 52 30 52 31 53 31 53 38 55 38 55 39 56 39 56 40 41 40 41 40 57 40 57 39 58 39 58 11 12 11 12 38 58 38</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="149">67.4481 -64.6319 -178.9038 90.4422 -87.8878 -157.2581 24.412 -21.2876 160.3824 87.9048 -48.2852 -159.5859 76.8154 -103.0703 -163.1399 16.9743 -31.7539 148.3603 77.07 -105.2165 0.0515 -179.9971 -164.0268 18.6396 9.6614 -167.6722 -160.0635 23.5049 26.6476 -149.784 -172.7227 5.2928 1.0042 179.0198 0.6219 -178.6247 -177.7981 2.9553 179.3583 -3.2274 -2.2121 175.2022 175.6837 -3.4435 -2.7549 178.1179 -179.6872 2.1616 -0.4248 -178.576 178.624 -0.96 -0.6408 179.7751 -179.6725 4.472 2.9435 -172.9119 1.174 179.3181 179.3163 -2.5396 178.2398 -5.8432 -0.0159 175.9011 0.0294 179.6928 -179.591 0.0725 -177.1936 1.9513 2.4276 -178.4274 -0.1763 179.8056 -179.8002 0.1818 179.8486 -0.5546 0.1843 179.781 0.07 -179.8676 179.7381 -0.1995 0.1378 -179.8792 -179.8436 0.1394 -0.1093 179.9682 179.826 -0.0965 -177.817 3.3614 -1.2008 179.9776 178.2753 1.7501 1.9266 -174.5986 0.0052 179.9278 -179.9778 -0.0552 0.7324 -178.7744 179.5388 0.032 -2.1983 -179.6831 174.3786 -3.1062 176.7977 -3.6826 -0.9495 178.5703 -176.0691 1.4861 1.6954 179.2506 179.8326 0.8541 -0.2892 -179.2677 -179.7189 -0.7269 0.4021 179.394 0.1749 -179.9476 179.1758 -0.9467 -0.4003 179.6142 -179.3726 0.6419 -0.1928 179.9976 179.9353 0.1257 179.6084 -0.4424 -0.5165 179.4328 0.3088 -179.8851 -179.7058</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="149">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="2.7487" y3="4.0224" z3="0.3646">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="-4.8168"
                                 y3="0.7039"
                                 z3="-0.3064">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="3.3771"
                                 y3="-2.6913"
                                 z3="0.3958">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="7.1556"
                                 y3="0.9936"
                                 z3="-0.4341">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="2.8579"
                                 y3="4.5395"
                                 z3="-1.1806">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a6" x3="1.3453" y3="4.0812" z3="0.7383">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a7" x3="3.7600" y3="4.7107" z3="1.1480">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-3.9544"
                                 y3="-0.6899"
                                 z3="-0.2996">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-4.3975"
                                 y3="1.5195"
                                 z3="-1.4298">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-4.8421"
                                 y3="1.2244"
                                 z3="1.0479">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a11"
                                 x3="-10.7671"
                                 y3="-1.2595"
                                 z3="0.6754">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-9.2703"
                                 y3="-0.8675"
                                 z3="2.3405">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a13"
                                 x3="1.5075"
                                 y3="-0.9012"
                                 z3="0.7244">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a14"
                                 x3="5.4958"
                                 y3="2.9592"
                                 z3="-0.1535">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.8784"
                                 y3="-0.3798"
                                 z3="0.2450">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="4.8651"
                                 y3="0.5842"
                                 z3="0.0276">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="2.5591"
                                 y3="0.0159"
                                 z3="0.4963">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="4.5326"
                                 y3="1.9437"
                                 z3="0.0610">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="3.2166"
                                 y3="2.3335"
                                 z3="0.3115">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="5.6113"
                                 y3="-2.2212"
                                 z3="-0.0535">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="6.5981"
                                 y3="-1.2573"
                                 z3="-0.2706">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="4.2153"
                                 y3="-1.8177"
                                 z3="0.2119">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="6.2611"
                                 y3="0.1806"
                                 z3="-0.2382">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="2.2320"
                                 y3="1.3717"
                                 z3="0.5287">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="5.9439"
                                 y3="-3.5808"
                                 z3="-0.0868">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="7.9176"
                                 y3="-1.6529"
                                 z3="-0.5212">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="0.1265"
                                 y3="-0.8473"
                                 z3="0.4654">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="7.2600"
                                 y3="-3.9706"
                                 z3="-0.3367">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="8.2446"
                                 y3="-3.0088"
                                 z3="-0.5538">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="-0.7684"
                                 y3="-1.5369"
                                 z3="1.2870">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="-0.3568"
                                 y3="-0.1047"
                                 z3="-0.6147">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a32"
                                 x3="-2.6176"
                                 y3="-0.7416"
                                 z3="-0.0490">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a33"
                                 x3="-2.1384"
                                 y3="-1.4841"
                                 z3="1.0301">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a34"
                                 x3="-1.7268"
                                 y3="-0.0519"
                                 z3="-0.8714">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a35"
                                 x3="-6.4669"
                                 y3="0.1942"
                                 z3="-0.6808">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a36"
                                 x3="-7.3235"
                                 y3="-0.1365"
                                 z3="0.3550">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a37"
                                 x3="-6.8725"
                                 y3="0.1332"
                                 z3="-2.0031">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a38"
                                 x3="-8.6255"
                                 y3="-0.5407"
                                 z3="0.0598">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a39"
                                 x3="-8.1746"
                                 y3="-0.2708"
                                 z3="-2.2984">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a40"
                                 x3="-9.0511"
                                 y3="-0.6077"
                                 z3="-1.2670">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a41"
                                 x3="-9.5398"
                                 y3="-0.8907"
                                 z3="1.1349">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="1.2157"
                                 y3="1.6789"
                                 z3="0.7553">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="1.7998"
                                 y3="-1.7453"
                                 z3="1.2076">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="5.1965"
                                 y3="-4.3519"
                                 z3="0.0787">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="8.7056"
                                 y3="-0.9248"
                                 z3="-0.6937">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="5.2382"
                                 y3="3.9356"
                                 z3="-0.1567">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="6.4594"
                                 y3="2.7189"
                                 z3="-0.3378">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="7.5173"
                                 y3="-5.0256"
                                 z3="-0.3624">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="9.2684"
                                 y3="-3.3151"
                                 z3="-0.7483">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-0.4081"
                                 y3="-2.1184"
                                 z3="2.1319">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="0.3143"
                                 y3="0.4179"
                                 z3="-1.2910">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-2.8280"
                                 y3="-2.0227"
                                 z3="1.6744">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="-2.0746"
                                 y3="0.5093"
                                 z3="-1.7329">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="2.2621"
                                 y3="4.0854"
                                 z3="-1.8219">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="-6.9902"
                                 y3="-0.0932"
                                 z3="1.3879">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="-6.2041"
                                 y3="0.3816"
                                 z3="-2.8215">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a57"
                                 x3="-8.5048"
                                 y3="-0.3251"
                                 z3="-3.3317">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a58"
                                 x3="-10.0555"
                                 y3="-0.9174"
                                 z3="-1.5418">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a59"
                                 x3="-11.3761"
                                 y3="-1.4930"
                                 z3="1.4083">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a19" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a35" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a4 a23" order="S"/>
                           <bond atomRefs2="a5 a54" order="S"/>
                           <bond atomRefs2="a8 a32" order="S"/>
                           <bond atomRefs2="a11 a41" order="S"/>
                           <bond atomRefs2="a11 a59" order="S"/>
                           <bond atomRefs2="a12 a41" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a13 a43" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a47" order="S"/>
                           <bond atomRefs2="a14 a46" order="S"/>
                           <bond atomRefs2="a15 a22" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a16 a23" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a17 a24" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a19 a24" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a25" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a26" order="S"/>
                           <bond atomRefs2="a24 a42" order="S"/>
                           <bond atomRefs2="a25 a28" order="S"/>
                           <bond atomRefs2="a25 a44" order="S"/>
                           <bond atomRefs2="a26 a29" order="S"/>
                           <bond atomRefs2="a26 a45" order="S"/>
                           <bond atomRefs2="a27 a31" order="S"/>
                           <bond atomRefs2="a27 a30" order="S"/>
                           <bond atomRefs2="a28 a29" order="S"/>
                           <bond atomRefs2="a28 a48" order="S"/>
                           <bond atomRefs2="a29 a49" order="S"/>
                           <bond atomRefs2="a30 a33" order="S"/>
                           <bond atomRefs2="a30 a50" order="S"/>
                           <bond atomRefs2="a31 a34" order="S"/>
                           <bond atomRefs2="a31 a51" order="S"/>
                           <bond atomRefs2="a32 a34" order="S"/>
                           <bond atomRefs2="a32 a33" order="S"/>
                           <bond atomRefs2="a33 a52" order="S"/>
                           <bond atomRefs2="a34 a53" order="S"/>
                           <bond atomRefs2="a35 a37" order="S"/>
                           <bond atomRefs2="a35 a36" order="S"/>
                           <bond atomRefs2="a36 a38" order="S"/>
                           <bond atomRefs2="a36 a55" order="S"/>
                           <bond atomRefs2="a37 a39" order="S"/>
                           <bond atomRefs2="a37 a56" order="S"/>
                           <bond atomRefs2="a38 a41" order="S"/>
                           <bond atomRefs2="a38 a40" order="S"/>
                           <bond atomRefs2="a39 a40" order="S"/>
                           <bond atomRefs2="a39 a57" order="S"/>
                           <bond atomRefs2="a40 a58" order="S"/>
                        </bondArray>
                        <formula concise="C 27 H 18 N 2 O 10 S 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">576.4263</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C27H18N2O10S2/c28-24-21(40(34,35)36)13-20(22-23(24)26(31)19-7-2-1-6-18(19)25(22)30)29-15-8-10-16(11-9-15)39-41(37,38)17-5-3-4-14(12-17)27(32)33/h1-13,29,32,34H,28H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:28,29,39,40,37,25,26,30,31,33,34,36,24,38,27,32,35,20,21,17,19,15,16,18,22,23,41,14,13,3,4,11,12,5,6,7,9,10,8,1,2/E:(8,9)(10,11)(35,36)(37,38)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,30.1,31.1,33.1,35.1,36.1,37.1,38.1/rA:59SSO1O1OO1O1OO1O1OO1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s1;s1;s1;s2;s2;s2;;;;;;s15;s13s15;s14s16;s1s18;;s20;s3s15s20;s4s16s21;s17s19;s20;s21;s13;s25;s26s28;s27;s27;s8;s30s32;s31s32;s2;s35;s35;s36;s37;s38s39;s11s12s38;s24;s13;s25;s26;s14;s14;s28;s29;s30;s31;s33;s34;s5;s36;s37;s39;s40;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1556799 0.0265330 0.0236992</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="148">-18.78163 -18.77790 -18.77657 -18.77255 -18.77062 -18.77004 -18.76847 -14.04062 -14.01903 -10.05344 -10.00408 -10.00269 -9.99549 -9.98348 -9.98026 -9.96670 -9.96636 -9.96563 -9.95517 -9.95222 -9.95218 -9.95175 -9.94793 -9.94497 -9.94419 -9.94257 -9.93421 -9.93381 -9.92739 -9.92699 -9.92453 -9.92414 -9.92395 -9.92244 -9.92044 -9.91975 -7.96990 -7.95720 -5.98921 -5.98801 -5.98493 -5.97651 -5.97537 -5.97214 -1.13525 -1.12802 -1.05117 -1.01139 -1.00309 -0.99794 -0.99597 -0.99335 -0.98896 -0.96162 -0.89794 -0.87215 -0.84307 -0.82330 -0.81428 -0.79767 -0.77461 -0.76530 -0.73928 -0.73338 -0.71957 -0.70990 -0.70697 -0.69944 -0.68129 -0.65845 -0.64494 -0.63596 -0.62769 -0.61548 -0.60306 -0.59210 -0.58204 -0.57568 -0.56648 -0.55347 -0.54282 -0.54082 -0.53010 -0.51340 -0.50304 -0.49719 -0.48931 -0.48042 -0.47467 -0.47219 -0.47063 -0.45960 -0.45649 -0.45470 -0.44383 -0.44028 -0.43568 -0.43178 -0.42854 -0.42758 -0.42386 -0.42225 -0.41998 -0.41444 -0.40966 -0.40764 -0.40275 -0.39980 -0.39348 -0.38881 -0.38695 -0.38576 -0.38462 -0.37900 -0.37652 -0.37090 -0.36811 -0.36316 -0.35662 -0.34490 -0.34331 -0.34229 -0.33911 -0.33538 -0.32846 -0.32392 -0.31956 -0.31711 -0.30625 -0.29774 -0.29300 -0.29069 -0.28689 -0.28230 -0.28122 -0.27726 -0.27159 -0.27114 -0.26952 -0.26285 -0.25700 -0.25136 -0.24983 -0.24870 -0.23428 -0.22538 -0.21945 -0.18395</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="309">-0.14323 -0.11386 -0.09656 -0.09274 -0.08017 -0.06140 -0.05719 -0.05004 -0.04215 -0.02379 -0.01520 -0.00732 0.00800 0.01119 0.02222 0.03432 0.03522 0.04339 0.05167 0.06045 0.07689 0.08035 0.08324 0.08798 0.09207 0.09308 0.10042 0.10252 0.10866 0.11278 0.11565 0.11901 0.12507 0.12742 0.13265 0.13673 0.14334 0.14747 0.14939 0.15205 0.15309 0.16036 0.16365 0.16790 0.17648 0.18124 0.18226 0.18404 0.18724 0.19247 0.19540 0.20467 0.20594 0.21262 0.21580 0.21970 0.22421 0.22929 0.23042 0.23951 0.24115 0.25094 0.25536 0.26341 0.26539 0.26739 0.26946 0.27303 0.27417 0.27897 0.28062 0.28400 0.28825 0.29011 0.29540 0.30231 0.30454 0.30688 0.30902 0.31206 0.31480 0.31877 0.32851 0.33012 0.33876 0.34099 0.34419 0.34528 0.34646 0.34881 0.34971 0.35245 0.35369 0.35434 0.35933 0.36077 0.36157 0.36756 0.36940 0.37059 0.37333 0.37684 0.37886 0.38151 0.38340 0.38868 0.39054 0.39384 0.39712 0.39788 0.40414 0.40804 0.41053 0.41165 0.41544 0.41927 0.42108 0.42694 0.42889 0.43702 0.44689 0.45327 0.45474 0.45960 0.46351 0.46909 0.47827 0.48536 0.49249 0.49337 0.50137 0.50592 0.51162 0.51647 0.52103 0.52350 0.53379 0.54183 0.54765 0.55444 0.55698 0.56337 0.56781 0.57242 0.57691 0.58108 0.59433 0.59674 0.59874 0.60096 0.60703 0.60991 0.61653 0.62023 0.62432 0.62659 0.62894 0.63190 0.63631 0.63906 0.64066 0.64248 0.65084 0.65939 0.66181 0.66693 0.67999 0.68498 0.69147 0.70461 0.71240 0.71756 0.72488 0.73142 0.73891 0.74318 0.75385 0.75516 0.76342 0.76443 0.77923 0.78490 0.79642 0.80433 0.81011 0.81800 0.82140 0.82259 0.82586 0.82699 0.84395 0.84697 0.85106 0.85762 0.86850 0.86977 0.88296 0.88661 0.90289 0.90334 0.91092 0.92061 0.92500 0.93111 0.93876 0.94485 0.95834 0.96163 0.96639 0.97933 0.98124 0.99685 1.00680 1.01180 1.01512 1.03201 1.03763 1.03950 1.04633 1.05730 1.06075 1.06759 1.07963 1.08904 1.09622 1.10813 1.12288 1.12893 1.14432 1.15625 1.16602 1.17054 1.18451 1.19102 1.20537 1.21548 1.22231 1.25384 1.27259 1.28012 1.28612 1.30358 1.31303 1.35303 1.38819 1.41185 1.44107 1.44594 1.46394 1.48002 1.49821 1.50759 1.54193 1.56833 1.60615 1.65815 1.70780 1.70811 1.75348 1.76150 5.00683 5.03733 5.04038 5.13036 5.15849 5.17184 7.34728 7.35983 22.22102 22.23409 22.28746 22.42259 22.45851 22.50166 22.51289 22.53130 22.56040 22.56241 22.56314 22.57825 22.58360 22.61913 22.62922 22.64234 22.65350 22.67756 22.68800 22.70665 22.72618 22.73209 22.74861 22.76971 22.77966 22.80085 22.83178 31.49341 31.54522 41.39618 41.44492 41.49420 41.50079 41.50965 41.52804 41.53088 41.53305 41.54796 41.57170 191.60866 191.62232</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="462">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462</array>
                     <array dataType="xsd:string"
                            delimiter="|"
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                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">41  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">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>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-1.8527 -7.0787 -5.0914</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">8.9142</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-176.5865 -268.7064 -246.7353</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-4.5747 13.3937 -16.4734</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">54.0896 -38.0303 -16.0592 -4.5747 13.3937 -16.4734</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-562.0397 -302.2349 -43.2821 49.3866 -361.7003 -177.2237 -7.2433 -49.2142 -39.0264 -8.8278</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-34664.9319 -7501.7502 -1402.6759 -73.1618 263.2037 -863.2980 -222.6269 308.5306 -53.4904 -8418.4053 -8025.5523 -1461.1930 -101.2069 -282.2332 -23.2243</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S"
                                 id="a1"
                                 x3="3.240656"
                                 y3="4.236439"
                                 z3="-0.567393">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="-5.202087"
                                 y3="1.165257"
                                 z3="0.603899">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.997357"
                                 y3="-2.538559"
                                 z3="0.667656">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="7.460876"
                                 y3="0.569565"
                                 z3="-0.286708">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="3.037416"
                                 y3="4.095068"
                                 z3="-2.407407">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="1.823617"
                                 y3="4.648724"
                                 z3="0.084082">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="4.566261"
                                 y3="5.131251"
                                 z3="-0.270093">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-4.01812"
                                 y3="0.10806"
                                 z3="-0.871628">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-5.288968"
                                 y3="2.791753"
                                 z3="0.440276">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-4.798432"
                                 y3="0.50226"
                                 z3="2.045379">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a11"
                                 x3="-10.057753"
                                 y3="-3.136816"
                                 z3="-0.05961">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-8.064108"
                                 y3="-3.526134"
                                 z3="1.069082">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a13"
                                 x3="1.432008"
                                 y3="-0.566379"
                                 z3="0.250494">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a14"
                                 x3="6.010041"
                                 y3="2.689346"
                                 z3="-0.534366">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.876621"
                                 y3="-0.350141"
                                 z3="0.108733">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="5.044184"
                                 y3="0.467542"
                                 z3="-0.094595">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="2.555901"
                                 y3="0.231889"
                                 z3="0.066439">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="4.923371"
                                 y3="1.893873"
                                 z3="-0.33282">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="3.580042"
                                 y3="2.410502"
                                 z3="-0.299061">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="5.374172"
                                 y3="-2.394601"
                                 z3="0.399689">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="6.524143"
                                 y3="-1.589042"
                                 z3="0.166537">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="4.02534"
                                 y3="-1.794252"
                                 z3="0.398545">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="6.394184"
                                 y3="-0.132183"
                                 z3="-0.081541">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="2.443596"
                                 y3="1.644476"
                                 z3="-0.11144">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="5.522956"
                                 y3="-3.784907"
                                 z3="0.64344">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="7.811934"
                                 y3="-2.18227"
                                 z3="0.177917">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="0.082731"
                                 y3="-0.310458"
                                 z3="-0.034282">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="6.804203"
                                 y3="-4.366032"
                                 z3="0.650856">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="7.951805"
                                 y3="-3.562404"
                                 z3="0.417381">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="-0.882673"
                                 y3="-1.116568"
                                 z3="0.650078">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="-0.366219"
                                 y3="0.641553"
                                 z3="-1.006608">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a32"
                                 x3="-2.703891"
                                 y3="-0.005246"
                                 z3="-0.569055">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a33"
                                 x3="-2.247473"
                                 y3="-0.965414"
                                 z3="0.397287">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a34"
                                 x3="-1.733379"
                                 y3="0.80412"
                                 z3="-1.249028">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a35"
                                 x3="-6.864224"
                                 y3="0.460937"
                                 z3="0.05805">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a36"
                                 x3="-7.187479"
                                 y3="-0.849225"
                                 z3="0.427733">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a37"
                                 x3="-7.706217"
                                 y3="1.290518"
                                 z3="-0.702604">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a38"
                                 x3="-8.443834"
                                 y3="-1.357779"
                                 z3="0.009852">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a39"
                                 x3="-8.955789"
                                 y3="0.766649"
                                 z3="-1.107952">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a40"
                                 x3="-9.322817"
                                 y3="-0.550207"
                                 z3="-0.757705">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a41"
                                 x3="-8.790861"
                                 y3="-2.752505"
                                 z3="0.403387">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="1.471926"
                                 y3="2.141307"
                                 z3="-0.034245">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="1.704643"
                                 y3="-1.533564"
                                 z3="0.57115">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="4.622558"
                                 y3="-4.379582"
                                 z3="0.822714">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="8.678511"
                                 y3="-1.539462"
                                 z3="-0.002025">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="5.901437"
                                 y3="3.709345"
                                 z3="-0.589139">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="6.926493"
                                 y3="2.204393"
                                 z3="-0.522143">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="6.917677"
                                 y3="-5.43907"
                                 z3="0.837049">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="8.947638"
                                 y3="-4.017812"
                                 z3="0.425041">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-0.535952"
                                 y3="-1.843863"
                                 z3="1.392756">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="0.352296"
                                 y3="1.207107"
                                 z3="-1.606357">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-2.991778"
                                 y3="-1.563817"
                                 z3="0.930681">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="-2.091877"
                                 y3="1.52349"
                                 z3="-1.992214">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="2.857597"
                                 y3="5.01223"
                                 z3="-2.769042">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="-6.516314"
                                 y3="-1.468691"
                                 z3="1.031164">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="-7.396695"
                                 y3="2.311239"
                                 z3="-0.949681">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a57"
                                 x3="-9.637887"
                                 y3="1.388532"
                                 z3="-1.695853">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a58"
                                 x3="-10.285873"
                                 y3="-0.964112"
                                 z3="-1.068245">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a59"
                                 x3="-10.23759"
                                 y3="-4.071231"
                                 z3="0.22979">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a19" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a2 a35" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a4 a23" order="S"/>
                           <bond atomRefs2="a5 a54" order="S"/>
                           <bond atomRefs2="a8 a32" order="S"/>
                           <bond atomRefs2="a11 a41" order="S"/>
                           <bond atomRefs2="a11 a59" order="S"/>
                           <bond atomRefs2="a12 a41" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a43" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a47" order="S"/>
                           <bond atomRefs2="a14 a46" order="S"/>
                           <bond atomRefs2="a15 a22" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a16 a23" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a17 a24" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a19 a24" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a25" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a26" order="S"/>
                           <bond atomRefs2="a24 a42" order="S"/>
                           <bond atomRefs2="a25 a28" order="S"/>
                           <bond atomRefs2="a25 a44" order="S"/>
                           <bond atomRefs2="a26 a29" order="S"/>
                           <bond atomRefs2="a26 a45" order="S"/>
                           <bond atomRefs2="a27 a31" order="S"/>
                           <bond atomRefs2="a27 a30" order="S"/>
                           <bond atomRefs2="a28 a29" order="S"/>
                           <bond atomRefs2="a28 a48" order="S"/>
                           <bond atomRefs2="a29 a49" order="S"/>
                           <bond atomRefs2="a30 a33" order="S"/>
                           <bond atomRefs2="a30 a50" order="S"/>
                           <bond atomRefs2="a31 a34" order="S"/>
                           <bond atomRefs2="a31 a51" order="S"/>
                           <bond atomRefs2="a32 a33" order="S"/>
                           <bond atomRefs2="a32 a34" order="S"/>
                           <bond atomRefs2="a33 a52" order="S"/>
                           <bond atomRefs2="a34 a53" order="S"/>
                           <bond atomRefs2="a35 a37" order="S"/>
                           <bond atomRefs2="a35 a36" order="S"/>
                           <bond atomRefs2="a36 a38" order="S"/>
                           <bond atomRefs2="a36 a55" order="S"/>
                           <bond atomRefs2="a37 a39" order="S"/>
                           <bond atomRefs2="a37 a56" order="S"/>
                           <bond atomRefs2="a38 a41" order="S"/>
                           <bond atomRefs2="a38 a40" order="S"/>
                           <bond atomRefs2="a39 a40" order="S"/>
                           <bond atomRefs2="a39 a57" order="S"/>
                           <bond atomRefs2="a40 a58" order="S"/>
                        </bondArray>
                        <formula concise="C 27 H 18 N 2 O 10 S 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">576.4263</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C20H13N2O6S.C7H5O4S/c21-18-15(29(26,27)28)9-14(22-10-5-7-11(23)8-6-10)16-17(18)20(25)13-4-2-1-3-12(13)19(16)24;8-7(9)5-2-1-3-6(4-5)12(10)11/h1-9,22,26H,21H2;1-4,8H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:28,29,25,26,30,31,33,34,24,27,32,20,21,17,19,15,16,18,22,23,14,13,8,3,4,5,6,7,1;39,40,37,36,38,35,41,11,12,9,10,2/E:(5,6)(7,8)(27,28);(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,23.1,24.1,25.1,27.1,28.1;1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.1,10.1,11.1,12.3/rA:59SS3O1O1OO1O1O1O1O1OO1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s1;s1;s1;;s2;s2;;;;;;s15;s13s15;s14s16;s1s18;;s20;s3s15s20;s4s16s21;s17s19;s20;s21;s13;s25;s26s28;s27;s27;s8;s30s32;s31s32;s2;s35;s35;s36;s37;s38s39;s11s12s38;s24;s13;s25;s26;s14;s14;s28;s29;s30;s31;s33;s34;s5;s36;s37;s39;s40;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1306475 0.0265961 0.0226137</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= 406 406 406 406 407 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="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= 42195 NPrTT= 217724 LenC2= 25802 LenP2D= 75257.</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= 462 RedAO= T EigKep= 1.15D-04 NBF= 462</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 462 1.00D-06 EigRej= -1.00D+00 NBFU= 462</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= 406 406 406 406 406 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">-2693.32683929428</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2693.69117088558</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.364331591301</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2693.86332470739</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.172153821806</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2688.63935072675</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">5.223973980634</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2691.65270146121</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-3.013350734457</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2694.24429396405</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-2.591592502842</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2691.96831062224</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">2.275983341814</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2694.44182313734</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-2.473512515097</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2694.56268383035</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.120860693010</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2694.58434683140</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.021663001050</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2694.59558390500</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.011237073600</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2694.59675152409</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001167619092</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2694.59690538128</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000153857195</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2694.59691831147</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000012930182</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2694.59692245827</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004146800</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2694.59692492935</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002471079</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2694.59682898140</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000095947946</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2694.59688347144</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000054490038</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2694.59685843640</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000025035034</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2694.59688429630</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000025859899</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2694.59688557047</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001274168</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2694.59688557878</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000008309</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2694.59688557935</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000572</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2694.59688557949</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000134</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2694.59688557951</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000021</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-2694.59688558</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">2.688798483904e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.590848662715e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">5.735049954417e+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=      664544 IEndB=      664544 NGot=   939524096 MDV=   939090099</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939090099 LenY=   938876193</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">-7.28917158e-01 -2.78498166e+00 -2.00309328e+00</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 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 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</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012793764 -0.077067945 -0.030691820</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.069284142 -0.055869779 -0.012305310</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.057196006 -0.056399352 0.017920800</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.059436158 0.057244816 -0.013509562</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.019651001 0.030454587 -0.079763346</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.162682034 0.008288812 0.043963649</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.114431285 0.092314660 0.081033038</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004721317 -0.086624658 -0.011225444</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.059474051 0.101199315 -0.135161108</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003779792 0.065523457 0.161884916</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.021472019 -0.005980311 -0.019353192</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007845374 0.000718792 0.029680150</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009737042 -0.007755215 0.013574579</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.021065577 -0.022990815 -0.001634828</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001195486 -0.020726618 0.003135005</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.021120498 -0.008700139 -0.000422404</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.040967129 -0.013707161 -0.000430120</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.055032937 0.057163490 -0.011769538</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.020999170 -0.047987045 -0.004408511</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007982934 -0.000026646 -0.001381788</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000429903 0.007381910 -0.000230158</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.045425137 0.039066098 -0.010811896</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.044886083 -0.042358825 0.010474294</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001049463 0.021441648 -0.003229309</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001427267 -0.012750196 0.000838153</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012459565 0.001348314 -0.002320491</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.024710669 0.017462091 -0.000204147</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003701079 -0.012228550 0.001068526</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011902264 0.003088275 -0.002387145</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004412052 -0.010653044 0.007643899</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006811033 0.008669033 -0.011620515</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.029212555 0.004037319 0.005575066</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004293692 -0.008080676 0.009262746</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008488690 0.006222673 -0.012194822</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.021470664 -0.021055493 -0.004010742</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005421097 -0.001848600 0.015714718</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003915818 -0.000397086 -0.020362987</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002454767 0.001426190 -0.006979151</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003078426 0.000832243 -0.006416850</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007005497 -0.001508599 -0.017820250</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003382780 0.000958747 0.005559971</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005399267 0.002488114 0.001205667</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006113676 -0.010487637 -0.004001829</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007442394 0.000785940 0.001407563</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000641775 0.007619211 0.000034168</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003399886 0.007779147 0.005530721</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009022696 -0.011378816 -0.001370533</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001072092 -0.006068551 -0.000100522</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005925472 -0.001327232 -0.001143795</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002682730 -0.002294637 0.004530122</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005069102 0.001141760 -0.001799872</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004818787 -0.001319057 0.002362615</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004798589 0.002971956 -0.003417683</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004786457 -0.000173674 -0.003836427</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000797993 0.000930469 0.006585272</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006772978 0.003256474 -0.001876218</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001228190 -0.000042188 -0.005175841</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005192024 -0.002061036 0.005412915</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004733809 -0.001945961 0.008969603</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.162682034</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.033061492</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-2694.79947994822</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2694.79947041464</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000009533581</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2694.79937465955</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000095755090</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2694.79946679903</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000092139483</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2694.79979938316</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000332584126</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2694.79976129246</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000038090699</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2694.79970391535</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000057377114</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2694.79983043161</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000126516263</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2694.79983287414</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002442534</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2694.79983291280</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000038661</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2694.79983291515</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002346</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2694.79983291787</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002718</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2694.79983291819</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000320</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2694.79983291840</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">-2694.79983291820</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000206</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">-2694.79983292</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">15</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">2.683969570793e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.559880194867e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">5.584327096042e+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=      664544 IEndB=      664544 NGot=   939524096 MDV=   939090099</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939090099 LenY=   938876193</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="462">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462</array>
                     <array dataType="xsd:string" dictRef="x:label" size="462">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V V V V V V V V V V V 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="462">-88.348840 -88.272720 -18.826758 -18.824981 -18.812107 -18.812091 -18.787450 -18.785427 -18.779961 -18.777902 -18.777769 -18.777610 -14.064780 -14.038633 -10.053943 -10.018456 -10.016819 -10.013841 -10.004396 -10.000710 -9.986783 -9.975537 -9.972006 -9.971993 -9.968226 -9.963977 -9.956514 -9.950196 -9.949606 -9.949352 -9.949293 -9.943521 -9.942477 -9.940519 -9.940000 -9.936976 -9.935998 -9.935928 -9.933038 -9.931215 -9.929096 -7.939153 -7.865508 -5.958785 -5.957776 -5.956338 -5.886091 -5.883999 -5.880818 -1.030957 -1.030524 -0.977269 -0.969337 -0.968231 -0.950249 -0.942740 -0.934174 -0.929339 -0.913338 -0.889054 -0.882057 -0.827035 -0.822533 -0.814842 -0.789813 -0.773870 -0.737505 -0.732173 -0.721923 -0.719795 -0.714158 -0.705878 -0.688291 -0.672336 -0.644714 -0.641264 -0.628942 -0.619144 -0.608904 -0.593513 -0.575233 -0.569537 -0.563932 -0.554991 -0.549984 -0.542474 -0.527854 -0.513035 -0.507196 -0.504834 -0.500977 -0.488296 -0.479783 -0.464789 -0.464374 -0.460636 -0.456309 -0.445353 -0.443322 -0.440139 -0.437537 -0.434244 -0.427763 -0.423781 -0.420892 -0.416961 -0.415870 -0.414410 -0.413616 -0.408177 -0.405139 -0.404315 -0.397034 -0.394497 -0.393469 -0.390417 -0.387533 -0.386952 -0.376934 -0.369835 -0.363742 -0.358903 -0.357285 -0.351183 -0.345886 -0.340373 -0.339153 -0.336295 -0.334928 -0.329986 -0.313718 -0.309218 -0.302129 -0.294416 -0.290876 -0.287040 -0.281679 -0.275300 -0.273694 -0.267250 -0.264268 -0.260737 -0.257589 -0.257160 -0.255205 -0.251000 -0.248912 -0.247342 -0.246843 -0.235239 -0.231935 -0.225414 -0.196006 -0.165467 -0.155825 -0.142488 -0.110791 -0.108528 -0.099080 -0.083880 -0.073392 -0.064528 -0.060404 -0.044434 -0.040761 -0.031776 -0.018951 -0.016592 -0.009735 -0.009263 0.000433 0.012971 0.029279 0.029746 0.061931 0.071772 0.073913 0.081096 0.083998 0.089478 0.094318 0.101164 0.103521 0.110350 0.113637 0.115543 0.119222 0.124170 0.126375 0.132609 0.137222 0.139462 0.142679 0.143926 0.148185 0.153669 0.155342 0.162947 0.169356 0.175006 0.177095 0.178932 0.181516 0.184660 0.190857 0.196123 0.206398 0.208459 0.212695 0.222160 0.225047 0.234884 0.236958 0.238043 0.242870 0.246400 0.248660 0.250646 0.252196 0.254651 0.256823 0.264188 0.269544 0.274285 0.276213 0.280241 0.280745 0.283991 0.291529 0.296850 0.299838 0.305447 0.310483 0.315245 0.316281 0.319338 0.322908 0.323680 0.328812 0.331798 0.334286 0.336187 0.337664 0.341075 0.342776 0.349005 0.350945 0.353849 0.354917 0.356310 0.358201 0.360159 0.362284 0.365367 0.370517 0.370728 0.374940 0.375084 0.379085 0.381772 0.384259 0.385289 0.388736 0.391181 0.395887 0.399223 0.403384 0.411811 0.412801 0.414423 0.416231 0.422307 0.426334 0.438638 0.442553 0.447139 0.450687 0.453253 0.454057 0.461442 0.466674 0.471157 0.474287 0.476137 0.488228 0.493129 0.500084 0.502243 0.508617 0.509904 0.523636 0.529645 0.536237 0.541219 0.545032 0.552659 0.558668 0.562524 0.567046 0.571305 0.576119 0.584394 0.589260 0.591693 0.593522 0.598819 0.605508 0.607083 0.612711 0.616579 0.617054 0.625471 0.630555 0.636282 0.641562 0.643154 0.648587 0.652337 0.657967 0.660293 0.676949 0.683890 0.690133 0.701832 0.702723 0.711338 0.715721 0.720719 0.733248 0.744603 0.746312 0.761591 0.769326 0.774329 0.778359 0.784949 0.788738 0.796065 0.800650 0.805644 0.812724 0.815417 0.820560 0.825427 0.828282 0.831286 0.847834 0.856290 0.868585 0.874027 0.884918 0.891858 0.898705 0.904850 0.910707 0.920625 0.922117 0.924508 0.936491 0.944129 0.956745 0.969063 0.971129 0.976897 0.989306 0.995490 1.001840 1.013222 1.013912 1.020021 1.033553 1.037897 1.046296 1.050063 1.061013 1.069790 1.077988 1.079140 1.094359 1.109244 1.116084 1.136978 1.144529 1.160636 1.161843 1.173997 1.191050 1.198771 1.213380 1.231369 1.242468 1.264817 1.269436 1.281717 1.306184 1.313290 1.327126 1.347953 1.380265 1.389024 1.406802 1.428630 1.440549 1.465300 1.469441 1.498063 1.517204 1.566184 1.578890 1.652777 1.704483 1.724765 1.746791 4.987232 5.031248 5.072996 5.082977 5.099605 5.143124 7.313120 7.362390 22.210631 22.230408 22.282922 22.413685 22.451261 22.479425 22.505467 22.523951 22.543417 22.546737 22.555963 22.559134 22.564235 22.588713 22.607041 22.625820 22.632410 22.669604 22.674261 22.683531 22.696231 22.700252 22.716373 22.743464 22.748785 22.763586 22.772953 31.479396 31.521052 41.334587 41.392346 41.394661 41.426243 41.426890 41.445784 41.517451 41.527718 41.548470 41.550976 191.550570 191.599606</array>
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                  </module>
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               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
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               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Wed Sep  6 16:29:05 2017</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.grossorbpop">
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                             rows="462">0.74092 1.22755 0.97513 1.00610 1.15826 0.37953 1.80126 1.80040 1.79710 0.20675 0.20795 0.20874 0.77125 0.75908 0.71231 0.23806 0.44072 0.40846 0.74094 1.22752 0.97541 1.00566 1.17123 0.35258 1.79973 1.79753 1.80099 0.20849 0.20895 0.20695 0.74517 0.71395 0.76567 0.52857 0.43985 0.22719 1.13241 0.85925 0.96691 0.85448 1.21076 1.21241 0.98975 0.32176 0.30923 0.35421 1.13239 0.85928 0.96391 0.85899 1.19164 1.23315 0.99489 0.30402 0.33160 0.36099 1.13233 0.85943 0.93874 0.94236 1.24385 1.23590 0.98892 0.46907 0.50340 0.26116 1.13256 0.85899 0.96283 1.00687 0.96185 1.23643 1.20433 0.26563 0.46315 0.43372 1.13258 0.85900 0.96298 1.02084 1.09367 1.20271 1.10201 0.35577 0.41394 0.36790 1.13223 0.85939 0.93104 0.92948 1.05808 1.10226 1.32940 0.26332 0.37575 0.49731 1.13253 0.85905 0.95856 1.01899 1.22239 1.13380 1.05334 0.43778 0.37361 0.33444 1.13256 0.85900 0.96256 1.01388 1.23241 1.18537 0.98264 0.45333 0.40635 0.27710 1.13226 0.85947 0.94855 0.87306 1.03556 1.24297 1.20337 0.23975 0.48216 0.41165 1.13250 0.85918 0.97428 0.85439 1.27388 1.04272 1.07160 0.44311 0.37657 0.20521 1.15902 0.83118 0.81134 0.76663 0.95964 1.04820 1.13412 0.10098 0.25098 0.42458 1.15907 0.83129 0.81735 0.78189 1.01036 0.97784 1.15494 0.25173 0.19412 0.50436 1.17421 0.81361 0.74575 0.49195 0.92683 0.92602 0.80779 -0.09080 -0.13082 0.21510 1.17416 0.81368 0.74352 0.45462 0.92043 0.91441 0.84071 -0.10390 -0.20631 0.23232 1.17427 0.81381 0.75729 0.32133 0.89285 0.89832 0.82290 -0.14988 -0.00733 0.16350 1.17435 0.81375 0.76175 0.35560 0.88664 0.91310 0.78821 -0.09510 -0.24055 0.13659 1.17413 0.81371 0.73043 0.65209 0.94561 0.85776 0.89191 0.31914 0.00006 0.26562 1.17428 0.81365 0.75398 0.45553 0.91423 0.93967 0.78786 -0.19416 -0.13932 0.20763 1.17429 0.81365 0.75435 0.45863 0.93474 0.91859 0.78721 -0.13063 -0.18145 0.20849 1.17443 0.81355 0.78457 0.33783 0.91111 0.90748 0.72277 0.13407 0.21149 0.17076 1.17443 0.81357 0.78431 0.33604 0.89594 0.92083 0.72548 0.21307 0.12170 0.16995 1.17431 0.81383 0.75090 0.59051 0.96765 0.92108 0.75269 0.26825 0.03612 0.21513 1.17435 0.81394 0.75556 0.54760 0.94348 0.94355 0.74279 0.12250 0.13494 0.20972 1.17435 0.81394 0.75555 0.54798 0.93775 0.94947 0.74251 0.14324 0.10734 0.21041 1.17434 0.81407 0.76736 0.29077 0.82985 0.87059 0.90051 -0.10709 0.06839 -0.12334 1.17439 0.81407 0.75758 0.52523 0.92088 0.95341 0.74826 -0.02931 0.14279 0.22320 1.17439 0.81407 0.75777 0.52617 0.94513 0.92886 0.74785 0.13934 -0.03256 0.22944 1.17430 0.81408 0.74848 0.54225 0.91787 0.85013 0.88304 0.09753 0.21205 0.18170 1.17429 0.81404 0.75072 0.51849 0.93413 0.84257 0.87416 0.10390 0.21300 0.15280 1.17431 0.81405 0.76937 0.26331 0.74939 0.90760 0.92892 -0.04592 0.08845 -0.06604 1.17435 0.81405 0.75486 0.53459 0.93708 0.83281 0.86457 0.10188 0.20203 0.15285 1.17433 0.81402 0.75324 0.54246 0.92435 0.82846 0.89036 0.04365 0.19831 0.18511 1.17423 0.81386 0.75222 0.51184 0.84469 0.86708 0.95926 -0.05329 0.21366 -0.01294 1.17434 0.81388 0.75425 0.58289 0.90895 0.74110 0.98250 0.04299 0.15150 0.21088 1.17437 0.81399 0.75988 0.52785 0.93376 0.75002 0.94210 0.06417 0.17860 0.07940 1.17427 0.81391 0.76016 0.39037 0.91354 0.81788 0.92242 -0.11046 0.19888 -0.15776 1.17437 0.81409 0.75735 0.51137 0.90396 0.76907 0.95542 -0.03930 0.20538 0.13448 1.17439 0.81396 0.75993 0.56055 0.95228 0.74110 0.92505 0.17446 0.19903 0.01906 1.17452 0.81385 0.80831 0.17215 0.82770 0.75446 0.90925 0.11763 0.16323 0.13120 0.50833 0.14857 0.48670 0.17148 0.51440 0.19286 0.51411 0.19199 0.49064 0.15608 0.47600 0.14325 0.51938 0.23526 0.51935 0.23490 0.51693 0.23314 0.51907 0.22492 0.51427 0.22544 0.51269 0.20725 0.46775 0.12568 0.50548 0.17544 0.51185 0.20009 0.51743 0.23073 0.51331 0.19590 0.47430 0.13088</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 O O O N N C C C C C C C C C C C C C C C C C C C C 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</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="59">1.160430 1.083628 -0.211180 -0.230865 -0.575154 -0.526365 -0.511386 -0.478269 -0.524488 -0.505206 -0.428791 -0.233440 -0.486665 -0.682956 0.120376 0.216361 0.312952 0.505670 -0.650475 0.286645 0.262129 -0.168061 -0.155326 -0.490477 -0.388443 -0.382536 0.514555 -0.230497 -0.230456 -0.421425 -0.378095 0.416568 -0.369079 -0.354284 -0.070617 -0.363283 -0.224141 0.276800 -0.186194 -0.319816 0.127702 0.343101 0.341812 0.292741 0.293898 0.353287 0.380757 0.245359 0.245750 0.249926 0.256014 0.260291 0.280057 0.406567 0.319083 0.288062 0.251840 0.290784 0.394825</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                     <array dataType="xsd:double" dictRef="g:alphavirt" size="309">-0.16547 -0.15583 -0.14249 -0.11079 -0.10853 -0.09908 -0.08388 -0.07339 -0.06453 -0.06040 -0.04443 -0.04076 -0.03178 -0.01895 -0.01659 -0.00973 -0.00926 0.00043 0.01297 0.02928 0.02975 0.06193 0.07177 0.07391 0.08110 0.08400 0.08948 0.09432 0.10116 0.10352 0.11035 0.11364 0.11554 0.11922 0.12417 0.12637 0.13261 0.13722 0.13946 0.14268 0.14393 0.14818 0.15367 0.15534 0.16295 0.16936 0.17501 0.17709 0.17893 0.18152 0.18466 0.19086 0.19612 0.20640 0.20846 0.21269 0.22216 0.22505 0.23488 0.23696 0.23804 0.24287 0.24640 0.24866 0.25065 0.25220 0.25465 0.25682 0.26419 0.26954 0.27429 0.27621 0.28024 0.28074 0.28399 0.29153 0.29685 0.29984 0.30545 0.31048 0.31525 0.31628 0.31934 0.32291 0.32368 0.32881 0.33180 0.33429 0.33619 0.33766 0.34107 0.34278 0.34900 0.35094 0.35385 0.35492 0.35631 0.35820 0.36016 0.36228 0.36537 0.37052 0.37073 0.37494 0.37508 0.37909 0.38177 0.38426 0.38529 0.38874 0.39118 0.39589 0.39922 0.40338 0.41181 0.41280 0.41442 0.41623 0.42231 0.42633 0.43864 0.44255 0.44714 0.45069 0.45325 0.45406 0.46144 0.46667 0.47116 0.47429 0.47614 0.48823 0.49313 0.50008 0.50224 0.50862 0.50990 0.52364 0.52964 0.53624 0.54122 0.54503 0.55266 0.55867 0.56252 0.56705 0.57130 0.57612 0.58439 0.58926 0.59169 0.59352 0.59882 0.60551 0.60708 0.61271 0.61658 0.61705 0.62547 0.63056 0.63628 0.64156 0.64315 0.64859 0.65234 0.65797 0.66029 0.67695 0.68389 0.69013 0.70183 0.70272 0.71134 0.71572 0.72072 0.73325 0.74460 0.74631 0.76159 0.76933 0.77433 0.77836 0.78495 0.78874 0.79606 0.80065 0.80564 0.81272 0.81542 0.82056 0.82543 0.82828 0.83129 0.84783 0.85629 0.86859 0.87403 0.88492 0.89186 0.89871 0.90485 0.91071 0.92063 0.92212 0.92451 0.93649 0.94413 0.95674 0.96906 0.97113 0.97690 0.98931 0.99549 1.00184 1.01322 1.01391 1.02002 1.03355 1.03790 1.04630 1.05006 1.06101 1.06979 1.07799 1.07914 1.09436 1.10924 1.11608 1.13698 1.14453 1.16064 1.16184 1.17400 1.19105 1.19877 1.21338 1.23137 1.24247 1.26482 1.26944 1.28172 1.30618 1.31329 1.32713 1.34795 1.38026 1.38902 1.40680 1.42863 1.44055 1.46530 1.46944 1.49806 1.51720 1.56618 1.57889 1.65278 1.70448 1.72476 1.74679 4.98723 5.03125 5.07300 5.08298 5.09961 5.14312 7.31312 7.36239 22.21063 22.23041 22.28292 22.41369 22.45126 22.47943 22.50547 22.52395 22.54342 22.54674 22.55596 22.55913 22.56424 22.58871 22.60704 22.62582 22.63241 22.66960 22.67426 22.68353 22.69623 22.70025 22.71637 22.74346 22.74879 22.76359 22.77295 31.47940 31.52105 41.33459 41.39235 41.39466 41.42624 41.42689 41.44578 41.51745 41.52772 41.54847 41.55098 191.55057 191.59961</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
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                        <array dataType="xsd:string"
                               delimiter="|"
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                           <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="462">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="462">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  O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  N  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  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|35  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|36  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|37  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|38  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|39  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|40  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|41  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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="462">0.74108 1.22731 0.97848 1.00445 1.15686 0.56823 1.79667 1.79781 1.79513 0.20784 0.20891 0.21027 0.70903 0.71080 0.66158 0.27341 0.48442 0.48840 0.74115 1.22718 0.97987 1.00341 1.16860 0.61072 1.79776 1.79471 1.79650 0.21015 0.20896 0.20951 0.69661 0.67528 0.68810 0.57000 0.29824 0.39684 1.13249 0.85922 0.96393 0.89319 1.13292 1.22330 1.02090 0.29321 0.38851 0.39131 1.13250 0.85922 0.96547 0.89012 1.13252 1.23179 1.00996 0.30083 0.37852 0.38729 1.13266 0.85919 0.96568 0.95880 1.32141 1.08549 0.92952 0.56538 0.39804 0.34291 1.13290 0.85881 0.98778 1.01173 0.90443 1.22075 1.12694 0.31882 0.47895 0.43103 1.13286 0.85888 0.98151 1.01157 0.94064 1.13609 1.18664 0.33383 0.44871 0.47861 1.13268 0.85897 0.97689 0.91798 1.02690 1.18975 1.09713 0.25925 0.46354 0.43029 1.13289 0.85887 0.98543 1.01297 1.20249 0.83802 1.20349 0.48746 0.29514 0.49043 1.13289 0.85888 0.98463 1.01468 1.18134 1.16090 0.90228 0.47796 0.46676 0.32672 1.13236 0.85939 0.95258 0.89234 1.10574 1.09557 1.24544 0.34382 0.32059 0.49032 1.13255 0.85914 0.97709 0.86014 1.16826 1.17641 1.02641 0.37091 0.33964 0.32788 1.15912 0.83104 0.82144 0.78212 0.96165 1.05197 1.10439 0.08239 0.26387 0.41995 1.15911 0.83120 0.82334 0.78658 1.00510 1.01563 1.11776 0.22549 0.22471 0.47181 1.17426 0.81371 0.74011 0.54574 0.90434 0.90273 0.81455 -0.10876 -0.09378 0.22944 1.17424 0.81378 0.73893 0.51584 0.90813 0.88442 0.83751 -0.15885 -0.14438 0.24382 1.17431 0.81387 0.75730 0.35160 0.87671 0.89819 0.81382 -0.10798 -0.09768 0.18827 1.17438 0.81382 0.76387 0.36956 0.87708 0.91265 0.77836 -0.05741 -0.18236 0.14970 1.17436 0.81374 0.73609 0.69098 0.94126 0.76595 0.88263 0.14823 -0.03249 0.27127 1.17432 0.81372 0.75163 0.47920 0.90436 0.92558 0.78942 -0.23602 -0.10691 0.21095 1.17433 0.81371 0.75207 0.48616 0.93024 0.90144 0.78230 -0.19181 -0.14165 0.21194 1.17452 0.81361 0.77988 0.39005 0.88783 0.89370 0.71698 0.06839 0.21536 0.18300 1.17452 0.81363 0.77909 0.38669 0.87224 0.90991 0.71837 0.17635 0.14618 0.18151 1.17432 0.81386 0.75291 0.58201 0.96470 0.91452 0.75352 0.21189 0.04754 0.21206 1.17439 0.81396 0.75607 0.56419 0.95568 0.91800 0.73532 0.13837 0.11021 0.21140 1.17439 0.81396 0.75592 0.56554 0.94244 0.93097 0.73609 0.16080 0.08602 0.21013 1.17440 0.81411 0.76665 0.34609 0.83065 0.87796 0.85810 -0.08610 -0.00963 -0.02629 1.17443 0.81410 0.75737 0.54239 0.91357 0.94287 0.74323 -0.04659 0.15323 0.23067 1.17443 0.81410 0.75787 0.54351 0.94132 0.91686 0.73950 0.10923 0.00317 0.22476 1.17435 0.81407 0.75070 0.56346 0.91831 0.85685 0.84922 0.08123 0.19281 0.20235 1.17434 0.81408 0.75169 0.53394 0.93810 0.85024 0.84199 0.10159 0.17559 0.15199 1.17444 0.81405 0.77487 0.33193 0.80990 0.86259 0.86151 -0.03015 0.04104 0.08484 1.17443 0.81401 0.76131 0.53957 0.93827 0.83343 0.82617 0.07002 0.16514 0.15679 1.17443 0.81400 0.75780 0.56719 0.91832 0.83574 0.84498 0.04425 0.18319 0.19910 1.17445 0.81388 0.75255 0.59460 0.79335 0.91857 0.85816 0.01142 -0.01545 0.16218 1.17438 0.81392 0.75525 0.58286 0.90232 0.90364 0.80412 0.13541 0.07406 0.18865 1.17442 0.81404 0.75950 0.55156 0.88022 0.94223 0.78050 0.00765 0.19164 0.13837 1.17435 0.81397 0.75769 0.43331 0.90065 0.87486 0.83608 -0.13018 -0.03604 0.10747 1.17441 0.81413 0.75745 0.52284 0.89164 0.90616 0.80842 0.06704 0.03283 0.21388 1.17442 0.81401 0.75835 0.57097 0.91875 0.90068 0.77915 0.18428 0.04863 0.16911 1.17463 0.81387 0.80735 0.22944 0.77793 0.90228 0.76252 0.10563 0.14522 0.15488 0.50314 0.16349 0.45324 0.16042 0.50990 0.19533 0.50944 0.19428 0.47261 0.16403 0.45720 0.14887 0.51452 0.24216 0.51452 0.24219 0.51242 0.23647 0.51506 0.21166 0.50870 0.22749 0.50975 0.23000 0.47160 0.13909 0.50186 0.18915 0.50546 0.20063 0.51313 0.23957 0.51002 0.20658 0.47083 0.13910</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 O O O N N C C C C C C C C C C C C C C C C C C C C 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</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="59">0.979341 0.926421 -0.298981 -0.288205 -0.559084 -0.472148 -0.509337 -0.353377 -0.507200 -0.507019 -0.438137 -0.238428 -0.477954 -0.660742 0.077666 0.186558 0.331599 0.400344 -0.392011 0.293741 0.281264 -0.123315 -0.158476 -0.427331 -0.377592 -0.376247 0.454069 -0.225274 -0.224739 -0.403352 -0.333538 0.274976 -0.279130 -0.338988 -0.063726 -0.334594 -0.240120 0.267841 -0.188799 -0.318341 0.126246 0.333369 0.386339 0.294766 0.296278 0.363363 0.393932 0.243325 0.243293 0.251111 0.273280 0.263809 0.260254 0.389312 0.308993 0.293917 0.247305 0.283398 0.390074</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">7.60525265e-01 -1.68781082e+00 -1.61821902e+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">1.9331 -4.2900 -4.1131</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">6.2497</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-186.5830 -247.0283 -255.7408</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-7.3602 19.6902 -18.4821</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">43.2011 -17.2443 -25.9568 -7.3602 19.6902 -18.4821</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-451.0851 -264.6857 1.3021 65.7369 -327.2710 -116.7408 29.5025 1.5605 -70.1857 -19.6460</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-37975.1066 -8682.1313 -1100.4209 -792.5580 1371.5572 -955.4941 168.2299 168.6732 590.1319 -7882.3640 -8330.3028 -1519.2569 -150.2260 69.8093 -206.4143</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">-2694.7998329</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">9.808E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.594E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">32.1189419,-12.8207109,-19.2982311,-5.4721253,14.6391744,-13.7409732</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C27H18N2O10S2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.7605253 -1.6878108 -1.618219</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="3.24065588"
                        y3="4.23643907"
                        z3="-0.56739265">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000124550 -0.000034619 -0.000023723</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000003713 0.000010690 -0.000060949</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000001488 -0.000001642 0.000002503</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000015907 -0.000022217 0.000004113</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000002864 -0.000005595 -0.000002560</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000079061 0.000030902 0.000031496</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000030973 -0.000023911 -0.000003352</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000008920 0.000019515 0.000009931</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000004285 0.000011385 -0.000004814</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000013080 -0.000029305 0.000037110</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000000395 0.000002899 0.000002202</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000005714 0.000005848 0.000000104</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000001136 -0.000028100 -0.000003664</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000006815 -0.000003808 0.000006172</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000013183 -0.000003088 -0.000001145</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000015937 -0.000010938 0.000001456</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000011041 0.000024652 0.000000757</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000010991 -0.000007429 -0.000006347</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000011410 0.000053526 -0.000011815</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000006082 -0.000005030 0.000002717</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000000679 -0.000000207 -0.000003043</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000012649 0.000007770 0.000003896</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000024305 0.000015175 0.000000935</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000013420 -0.000026000 -0.000005095</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000004088 -0.000001890 0.000002173</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000001272 -0.000005035 0.000000901</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000006134 -0.000002593 0.000010507</array>
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               <formula convention="iupac:inchi"
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               <parameter dictRef="cc:program">
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               <parameter dictRef="cc:frameworkgroup">
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               <parameter dictRef="cc:method">
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               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
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               <parameter dictRef="g:operation">
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               <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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                        id="a6"
                        x3="1.82362"
                        y3="4.64872"
                        z3="0.08408"/>
                  <atom elementType="O"
                        id="a7"
                        x3="4.56626"
                        y3="5.13125"
                        z3="-0.27009"/>
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                        id="a8"
                        x3="-4.01812"
                        y3="0.10806"
                        z3="-0.87163"/>
                  <atom elementType="O"
                        id="a9"
                        x3="-5.28897"
                        y3="2.79175"
                        z3="0.44028"/>
                  <atom elementType="O"
                        id="a10"
                        x3="-4.79843"
                        y3="0.50226"
                        z3="2.04538"/>
                  <atom elementType="O"
                        id="a11"
                        x3="-10.05775"
                        y3="-3.13682"
                        z3="-0.05961"/>
                  <atom elementType="O"
                        id="a12"
                        x3="-8.06411"
                        y3="-3.52613"
                        z3="1.06908"/>
                  <atom elementType="N"
                        id="a13"
                        x3="1.43201"
                        y3="-0.56638"
                        z3="0.25049"/>
                  <atom elementType="N"
                        id="a14"
                        x3="6.01004"
                        y3="2.68935"
                        z3="-0.53437"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.87662"
                        y3="-0.35014"
                        z3="0.10873"/>
                  <atom elementType="C"
                        id="a16"
                        x3="5.04418"
                        y3="0.46754"
                        z3="-0.0946"/>
                  <atom elementType="C"
                        id="a17"
                        x3="2.5559"
                        y3="0.23189"
                        z3="0.06644"/>
                  <atom elementType="C"
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                        x3="4.92337"
                        y3="1.89387"
                        z3="-0.33282"/>
                  <atom elementType="C"
                        id="a19"
                        x3="3.58004"
                        y3="2.4105"
                        z3="-0.29906"/>
                  <atom elementType="C"
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                        x3="5.37417"
                        y3="-2.3946"
                        z3="0.39969"/>
                  <atom elementType="C"
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                        x3="6.52414"
                        y3="-1.58904"
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                        y3="-1.79425"
                        z3="0.39855"/>
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                        y3="1.64448"
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                        y3="-3.78491"
                        z3="0.64344"/>
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                        id="a26"
                        x3="7.81193"
                        y3="-2.18227"
                        z3="0.17792"/>
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                        x3="0.08273"
                        y3="-0.31046"
                        z3="-0.03428"/>
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                        x3="6.8042"
                        y3="-4.36603"
                        z3="0.65086"/>
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                        id="a29"
                        x3="7.95181"
                        y3="-3.5624"
                        z3="0.41738"/>
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                        x3="-0.88267"
                        y3="-1.11657"
                        z3="0.65008"/>
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                        id="a31"
                        x3="-0.36622"
                        y3="0.64155"
                        z3="-1.00661"/>
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                        x3="-2.70389"
                        y3="-0.00525"
                        z3="-0.56906"/>
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                        x3="-2.24747"
                        y3="-0.96541"
                        z3="0.39729"/>
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                        id="a34"
                        x3="-1.73338"
                        y3="0.80412"
                        z3="-1.24903"/>
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                        x3="-6.86422"
                        y3="0.46094"
                        z3="0.05805"/>
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                        x3="-7.18748"
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                        z3="-0.75771"/>
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                        x3="-8.79086"
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                        z3="0.40339"/>
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                        x3="8.67851"
                        y3="-1.53946"
                        z3="-0.00203"/>
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                        x3="5.90144"
                        y3="3.70935"
                        z3="-0.58914"/>
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                        x3="6.92649"
                        y3="2.20439"
                        z3="-0.52214"/>
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                        id="a48"
                        x3="6.91768"
                        y3="-5.43907"
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                        x3="-0.53595"
                        y3="-1.84386"
                        z3="1.39276"/>
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                        id="a51"
                        x3="0.3523"
                        y3="1.20711"
                        z3="-1.60636"/>
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                        id="a52"
                        x3="-2.99178"
                        y3="-1.56382"
                        z3="0.93068"/>
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                        id="a53"
                        x3="-2.09188"
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                        z3="-1.99221"/>
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                        x3="2.8576"
                        y3="5.01223"
                        z3="-2.76904"/>
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                        id="a55"
                        x3="-6.51631"
                        y3="-1.46869"
                        z3="1.03116"/>
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                        id="a56"
                        x3="-7.3967"
                        y3="2.31124"
                        z3="-0.94968"/>
                  <atom elementType="H"
                        id="a57"
                        x3="-9.63789"
                        y3="1.38853"
                        z3="-1.69585"/>
                  <atom elementType="H"
                        id="a58"
                        x3="-10.28587"
                        y3="-0.96411"
                        z3="-1.06825"/>
                  <atom elementType="H"
                        id="a59"
                        x3="-10.23759"
                        y3="-4.07123"
                        z3="0.22979"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a19" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a2 a35" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a3 a22" order="S"/>
                  <bond atomRefs2="a4 a23" order="S"/>
                  <bond atomRefs2="a5 a54" order="S"/>
                  <bond atomRefs2="a8 a32" order="S"/>
                  <bond atomRefs2="a11 a41" order="S"/>
                  <bond atomRefs2="a11 a59" order="S"/>
                  <bond atomRefs2="a12 a41" order="S"/>
                  <bond atomRefs2="a13 a27" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a43" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a47" order="S"/>
                  <bond atomRefs2="a14 a46" order="S"/>
                  <bond atomRefs2="a15 a22" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a16 a23" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a17 a24" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a19 a24" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a25" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a26" order="S"/>
                  <bond atomRefs2="a24 a42" order="S"/>
                  <bond atomRefs2="a25 a28" order="S"/>
                  <bond atomRefs2="a25 a44" order="S"/>
                  <bond atomRefs2="a26 a29" order="S"/>
                  <bond atomRefs2="a26 a45" order="S"/>
                  <bond atomRefs2="a27 a31" order="S"/>
                  <bond atomRefs2="a27 a30" order="S"/>
                  <bond atomRefs2="a28 a29" order="S"/>
                  <bond atomRefs2="a28 a48" order="S"/>
                  <bond atomRefs2="a29 a49" order="S"/>
                  <bond atomRefs2="a30 a33" order="S"/>
                  <bond atomRefs2="a30 a50" order="S"/>
                  <bond atomRefs2="a31 a34" order="S"/>
                  <bond atomRefs2="a31 a51" order="S"/>
                  <bond atomRefs2="a32 a33" order="S"/>
                  <bond atomRefs2="a32 a34" order="S"/>
                  <bond atomRefs2="a33 a52" order="S"/>
                  <bond atomRefs2="a34 a53" order="S"/>
                  <bond atomRefs2="a35 a37" order="S"/>
                  <bond atomRefs2="a35 a36" order="S"/>
                  <bond atomRefs2="a36 a38" order="S"/>
                  <bond atomRefs2="a36 a55" order="S"/>
                  <bond atomRefs2="a37 a39" order="S"/>
                  <bond atomRefs2="a37 a56" order="S"/>
                  <bond atomRefs2="a38 a41" order="S"/>
                  <bond atomRefs2="a38 a40" order="S"/>
                  <bond atomRefs2="a39 a40" order="S"/>
                  <bond atomRefs2="a39 a57" order="S"/>
                  <bond atomRefs2="a40 a58" order="S"/>
               </bondArray>
               <formula concise="C 27 H 18 N 2 O 10 S 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">576.4263</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/C20H13N2O6S.C7H5O4S/c21-18-15(29(26,27)28)9-14(22-10-5-7-11(23)8-6-10)16-17(18)20(25)13-4-2-1-3-12(13)19(16)24;8-7(9)5-2-1-3-6(4-5)12(10)11/h1-9,22,26H,21H2;1-4,8H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:28,29,25,26,30,31,33,34,24,27,32,20,21,17,19,15,16,18,22,23,14,13,8,3,4,5,6,7,1;39,40,37,36,38,35,41,11,12,9,10,2/E:(5,6)(7,8)(27,28);(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,23.1,24.1,25.1,27.1,28.1;1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.1,10.1,11.1,12.3/rA:59SS3O1O1OO1O1O1O1O1OO1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s1;s1;s1;;s2;s2;;;;;;s15;s13s15;s14s16;s1s18;;s20;s3s15s20;s4s16s21;s17s19;s20;s21;s13;s25;s26s28;s27;s27;s8;s30s32;s31s32;s2;s35;s35;s36;s37;s38s39;s11s12s38;s24;s13;s25;s26;s14;s14;s28;s29;s30;s31;s33;s34;s5;s36;s37;s39;s40;s11;/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-14424.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=000170453-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000170453</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 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 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</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 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="59">0 0 0 0 0 0 0 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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</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">0.000131 0.000041 0.070048 0.022565</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.713535e-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">4635.7054660873</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">462</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">1080</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">462</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">153</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">153</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">C27H18N2O10S2</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
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                           </atom>
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                           </atom>
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                        <formula concise="C 27 H 18 N 2 O 10 S 2"/>
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                           <scalar units="unit:dalton">576.4263</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C20H13N2O6S.C7H5O4S/c21-18-15(29(26,27)28)9-14(22-10-5-7-11(23)8-6-10)16-17(18)20(25)13-4-2-1-3-12(13)19(16)24;8-7(9)5-2-1-3-6(4-5)12(10)11/h1-9,22,26H,21H2;1-4,8H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:28,29,25,26,30,31,33,34,24,27,32,20,21,17,19,15,16,18,22,23,14,13,8,3,4,5,6,7,1;39,40,37,36,38,35,41,11,12,9,10,2/E:(5,6)(7,8)(27,28);(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,23.1,24.1,25.1,27.1,28.1;1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.1,10.1,11.1,12.3/rA:59SS3O1O1OO1O1O1O1O1OO1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s1;s1;s1;;s2;s2;;;;;;s15;s13s15;s14s16;s1s18;;s20;s3s15s20;s4s16s21;s17s19;s20;s21;s13;s25;s26s28;s27;s27;s8;s30s32;s31s32;s2;s35;s35;s36;s37;s38s39;s11s12s38;s24;s13;s25;s26;s14;s14;s28;s29;s30;s31;s33;s34;s5;s36;s37;s39;s40;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1306475 0.0265961 0.0226137</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= 42195 NPrTT= 217724 LenC2= 25802 LenP2D= 75257.</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= 462 RedAO= T EigKep= 1.15D-04 NBF= 462</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 462 1.00D-06 EigRej= -1.00D+00 NBFU= 462</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= 406 406 406 406 406 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">-2693.41779604974</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2693.56773735857</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.149941308823</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2688.58937930815</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">4.978358050415</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2692.89994678299</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-4.310567474843</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2683.22394257356</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">9.676004209435</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2692.50314358342</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-9.279201009864</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2690.41716898200</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">2.085974601426</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2694.65357978171</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-4.236410799717</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2694.40623781058</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.247341971132</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2694.41355713071</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.007319320128</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2694.61680291050</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.203245779793</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2694.76253344120</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.145730530699</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2694.79695375236</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.034420311158</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2694.79769945329</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000745700934</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2694.79868154153</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000982088237</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2694.79940782978</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000726288250</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2694.79942670621</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000018876424</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2694.79944433865</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000017632448</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2694.79945107372</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006735071</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2694.79945175004</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000676312</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2694.79968893871</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000237188678</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2694.79972768738</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000038748664</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2694.79972194317</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000005744212</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2694.79972766580</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005722631</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2694.79972797085</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000305057</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2694.79972800439</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000033533</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2694.79972800803</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003642</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2694.79972800853</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000498</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2694.79972800894</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000414</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2694.79972800931</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000370</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2694.79972800911</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000205</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">-2694.79972801</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">31</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">2.683970279849e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.559880348141e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">5.584328007468e+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=      665296 IEndB=      665296 NGot=   939524096 MDV=   939089347</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939089347 LenY=   938875441</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= 939523040 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= 490000000 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">177 vectors produced by pass 0 Test12= 4.73D-14 1.00D-09 XBig12= 2.28D+04 1.35D+02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 177 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">177 vectors produced by pass 1 Test12= 4.73D-14 1.00D-09 XBig12= 9.52D+03 1.65D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">177 vectors produced by pass 2 Test12= 4.73D-14 1.00D-09 XBig12= 4.56D+01 1.01D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">177 vectors produced by pass 3 Test12= 4.73D-14 1.00D-09 XBig12= 5.73D-02 2.81D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">168 vectors produced by pass 4 Test12= 4.73D-14 1.00D-09 XBig12= 1.67D-05 3.77D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">46 vectors produced by pass 5 Test12= 4.73D-14 1.00D-09 XBig12= 1.86D-09 2.71D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 4.73D-14 1.00D-09 XBig12= 3.89D-13 8.20D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">1 vectors produced by pass 7 Test12= 4.73D-14 1.00D-09 XBig12= 1.45D-15 1.80D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.14D-13</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 926 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 680.98 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">1284.469 -148.188 550.976 -18.947 -15.072 207.504</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">3781.588 -877.7541540 .510 -299.686 32.805 550.937</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">PT18675.100S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Wed Sep  6 17:47:27 2017</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="153">-88.34883 -88.27272 -18.82676 -18.82497 -18.81210 -18.81209 -18.78746 -18.78542 -18.77996 -18.77790 -18.77777 -18.77760 -14.06478 -14.03863 -10.05395 -10.01844 -10.01681 -10.01383 -10.00439 -10.00070 -9.98679 -9.97554 -9.97200 -9.97198 -9.96821 -9.96397 -9.95651 -9.95018 -9.94959 -9.94935 -9.94929 -9.94352 -9.94247 -9.94051 -9.93998 -9.93696 -9.93601 -9.93591 -9.93305 -9.93122 -9.92910 -7.93915 -7.86551 -5.95878 -5.95777 -5.95633 -5.88609 -5.88400 -5.88082 -1.03095 -1.03052 -0.97726 -0.96933 -0.96823 -0.95025 -0.94274 -0.93418 -0.92934 -0.91334 -0.88905 -0.88205 -0.82703 -0.82253 -0.81483 -0.78981 -0.77386 -0.73751 -0.73217 -0.72192 -0.71979 -0.71415 -0.70588 -0.68829 -0.67234 -0.64471 -0.64126 -0.62894 -0.61914 -0.60890 -0.59351 -0.57523 -0.56954 -0.56393 -0.55499 -0.54998 -0.54247 -0.52785 -0.51303 -0.50719 -0.50483 -0.50097 -0.48829 -0.47978 -0.46478 -0.46437 -0.46064 -0.45631 -0.44535 -0.44332 -0.44013 -0.43753 -0.43425 -0.42775 -0.42378 -0.42089 -0.41696 -0.41587 -0.41441 -0.41361 -0.40817 -0.40514 -0.40432 -0.39703 -0.39450 -0.39347 -0.39041 -0.38753 -0.38695 -0.37693 -0.36983 -0.36374 -0.35890 -0.35729 -0.35118 -0.34588 -0.34036 -0.33915 -0.33630 -0.33493 -0.32998 -0.31372 -0.30922 -0.30213 -0.29441 -0.29087 -0.28704 -0.28168 -0.27530 -0.27369 -0.26725 -0.26427 -0.26073 -0.25758 -0.25716 -0.25520 -0.25100 -0.24891 -0.24734 -0.24684 -0.23523 -0.23194 -0.22541 -0.19600</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="309">-0.16546 -0.15582 -0.14248 -0.11079 -0.10851 -0.09907 -0.08388 -0.07339 -0.06453 -0.06041 -0.04443 -0.04075 -0.03177 -0.01894 -0.01658 -0.00973 -0.00926 0.00044 0.01297 0.02928 0.02976 0.06194 0.07179 0.07392 0.08110 0.08404 0.08949 0.09433 0.10118 0.10355 0.11035 0.11364 0.11555 0.11923 0.12417 0.12638 0.13261 0.13723 0.13947 0.14268 0.14393 0.14819 0.15367 0.15535 0.16297 0.16937 0.17505 0.17710 0.17894 0.18161 0.18469 0.19089 0.19613 0.20640 0.20848 0.21277 0.22225 0.22511 0.23491 0.23700 0.23807 0.24289 0.24644 0.24870 0.25066 0.25221 0.25468 0.25686 0.26421 0.26955 0.27433 0.27625 0.28028 0.28076 0.28401 0.29155 0.29687 0.29983 0.30546 0.31052 0.31528 0.31631 0.31934 0.32296 0.32371 0.32885 0.33182 0.33429 0.33622 0.33767 0.34112 0.34279 0.34905 0.35098 0.35388 0.35495 0.35632 0.35825 0.36017 0.36233 0.36538 0.37051 0.37074 0.37499 0.37510 0.37911 0.38183 0.38429 0.38535 0.38878 0.39120 0.39593 0.39923 0.40340 0.41179 0.41282 0.41443 0.41624 0.42230 0.42631 0.43866 0.44256 0.44717 0.45069 0.45326 0.45405 0.46143 0.46665 0.47116 0.47429 0.47613 0.48821 0.49314 0.50009 0.50224 0.50862 0.50990 0.52364 0.52964 0.53623 0.54123 0.54504 0.55265 0.55866 0.56252 0.56705 0.57131 0.57612 0.58440 0.58926 0.59169 0.59351 0.59882 0.60551 0.60707 0.61270 0.61657 0.61705 0.62547 0.63061 0.63625 0.64156 0.64316 0.64860 0.65231 0.65796 0.66029 0.67692 0.68389 0.69014 0.70182 0.70272 0.71132 0.71571 0.72072 0.73323 0.74462 0.74630 0.76157 0.76931 0.77432 0.77836 0.78494 0.78873 0.79606 0.80065 0.80563 0.81272 0.81543 0.82056 0.82542 0.82824 0.83130 0.84786 0.85629 0.86858 0.87403 0.88492 0.89185 0.89869 0.90485 0.91071 0.92062 0.92212 0.92450 0.93648 0.94415 0.95675 0.96908 0.97122 0.97691 0.98933 0.99550 1.00186 1.01323 1.01389 1.02001 1.03361 1.03791 1.04629 1.05012 1.06108 1.06980 1.07804 1.07916 1.09441 1.10922 1.11615 1.13704 1.14453 1.16066 1.16185 1.17394 1.19107 1.19877 1.21338 1.23142 1.24249 1.26488 1.26944 1.28171 1.30620 1.31330 1.32713 1.34796 1.38027 1.38902 1.40681 1.42865 1.44053 1.46530 1.46945 1.49807 1.51721 1.56619 1.57891 1.65277 1.70449 1.72477 1.74680 4.98722 5.03123 5.07300 5.08300 5.09959 5.14313 7.31313 7.36238 22.21064 22.23041 22.28292 22.41370 22.45126 22.47944 22.50547 22.52396 22.54342 22.54675 22.55598 22.55914 22.56425 22.58871 22.60705 22.62582 22.63242 22.66961 22.67427 22.68354 22.69625 22.70027 22.71639 22.74346 22.74879 22.76360 22.77297 31.47940 31.52105 41.33459 41.39235 41.39467 41.42625 41.42689 41.44579 41.51746 41.52772 41.54847 41.55097 191.55058 191.59961</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 O O O N N C C C C C C C C C C C C C C C C C C C C 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</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="59">0.979451 0.926502 -0.299012 -0.288247 -0.559125 -0.472149 -0.509376 -0.353366 -0.507223 -0.507072 -0.438121 -0.238437 -0.478119 -0.660790 0.077667 0.186363 0.331963 0.400586 -0.392196 0.293894 0.281265 -0.123280 -0.158419 -0.427372 -0.377617 -0.376273 0.453982 -0.225313 -0.224733 -0.403415 -0.333431 0.274915 -0.279100 -0.338989 -0.063627 -0.334648 -0.240130 0.267745 -0.188752 -0.318281 0.126300 0.333311 0.386330 0.294753 0.296254 0.363365 0.393930 0.243342 0.243274 0.251153 0.273263 0.263810 0.260283 0.389315 0.308984 0.293900 0.247291 0.283358 0.390065</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="41">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="41">S S O O O O O O O O O O N N C C C C C C C C C C C C C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="41">0.979451 0.926502 -0.299012 -0.288247 -0.169810 -0.472149 -0.509376 -0.353366 -0.507223 -0.507072 -0.048056 -0.238437 -0.091789 0.096505 0.077667 0.186363 0.331963 0.400586 -0.392196 0.293894 0.281265 -0.123280 -0.158419 -0.094061 -0.082864 -0.080019 0.453982 0.018030 0.018540 -0.152262 -0.060168 0.274915 -0.015290 -0.078706 -0.063627 -0.025664 0.053770 0.267745 0.058540 -0.034924 0.126300</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">6.83720053e-01 -1.43816855e+00 -1.87331309e+00</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.28446898e+03 -1.48188329e+02 5.50975831e+02 -1.89474375e+01 -1.50723817e+01 2.07503997e+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">-4.8897 -2.8672 -0.8807 -0.0013 -0.0005 0.0011 4.5562 5.8226 11.2359</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">3.3240 5.7508 11.2149 17.4844 24.4744 29.0569 38.6287 43.5621 53.5007 62.4373 67.5050 77.9399 97.6128 100.1876 108.0622 124.6165 133.8614 142.8342 148.4197 153.0259 172.2862 174.1053 181.0459 186.9471 197.4995 205.5795 219.4923 231.8500 234.9746 238.5711 272.9098 282.3439 300.9813 312.7961 319.7076 333.5503 361.1468 361.7045 379.6084 384.6488 385.5725 396.5075 403.4531 407.9611 417.6628 419.1400 422.1127 426.1205 435.1068 447.8814 458.0800 476.6025 497.1102 500.6104 507.5739 513.6776 523.5313 542.5365 550.1050 583.6774 591.1484 602.9062 622.8931 624.0873 650.9147 653.0775 658.5862 674.0588 679.9117 706.3446 726.0983 726.6473 728.0389 738.6249 769.4828 770.4177 784.6901 792.7322 798.2941 809.2374 813.8778 822.2556 822.9078 828.8690 852.3874 868.1563 875.9984 878.6570 888.3739 909.0732 927.5351 930.9314 936.6232 943.7838 952.4596 959.2229 964.2812 978.3595 979.2177 979.5442 986.6309 999.3449 1008.7231 1016.5352 1021.0539 1023.7495 1044.8093 1054.9589 1063.4057 1087.7782 1090.0972 1116.6626 1136.2780 1149.5459 1162.8860 1171.8141 1177.7323 1179.0061 1243.8066 1248.0475 1251.3447 1275.2221 1278.1895 1295.6019 1299.5285 1314.7592 1322.8967 1347.4937 1359.4714 1377.2417 1389.3235 1393.3218 1407.8840 1420.3794 1426.4720 1444.2822 1450.3680 1458.0944 1459.3088 1473.6585 1484.3831 1508.4994 1521.6351 1528.1309 1569.0182 1573.3513 1590.2081 1599.0680 1606.5082 1607.5089 1612.4753 1632.1217 1646.9395 2971.4370 3140.1588 3140.4609 3149.7492 3150.8641 3156.6189 3157.4872 3163.9891 3166.7022 3169.3606 3173.6403 3176.9379 3179.7379 3185.1471 3228.9198 3461.2262 3473.5039 3532.7402</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="171">9.1545 8.9235 7.3006 8.6921 9.0372 7.6927 8.4970 9.1800 9.3381 9.0731 4.3054 7.7606 6.2007 9.6560 8.2686 7.6721 7.7631 5.9417 6.3188 7.9886 6.3608 7.3359 4.7194 3.0619 8.5997 10.0275 5.4888 7.4793 4.6096 5.1084 3.3504 5.9150 5.7931 7.3511 8.3886 8.3246 6.7045 9.9963 6.2364 7.7008 7.4072 11.1947 6.8691 4.6386 4.7035 5.3075 4.2871 3.8655 5.5234 6.1799 11.1248 7.2438 6.4638 4.3880 6.4561 5.1577 4.9661 3.6524 8.2645 5.3844 4.7077 1.3511 6.2737 5.7463 6.7617 6.2373 6.7616 3.1349 2.8793 6.0384 1.4846 3.5111 3.5240 2.2303 6.5725 6.6184 4.4631 3.4146 9.6254 1.8372 1.5351 9.6941 1.4948 4.7707 1.8845 1.4314 6.4743 2.1237 4.5645 17.3846 1.4719 1.4226 1.9246 1.4246 9.5083 1.4150 1.3788 1.9749 2.6439 5.8164 2.5193 1.3885 1.3717 1.3685 4.6673 2.7793 1.1624 2.2005 1.9537 1.6366 2.4504 1.3696 2.3172 1.7736 1.3507 1.2161 1.1141 1.8684 2.3277 1.6104 3.1462 1.3591 2.1004 1.8671 1.8076 3.9770 2.3187 3.6205 3.6549 4.3035 7.9317 8.9250 9.2801 2.8526 3.8265 4.6750 2.8845 4.1529 2.6362 2.6104 3.3900 6.4887 6.8474 6.1501 6.7497 2.8571 2.5234 2.6492 5.4771 6.8989 2.3784 5.6881 9.0358 1.0836 1.0903 1.0867 1.0892 1.0879 1.0908 1.0906 1.0928 1.0944 1.0946 1.0968 1.0998 1.0964 1.0973 1.0576 1.0974 1.0667 1.0643</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="171">0.0001 0.0002 0.0005 0.0016 0.0032 0.0038 0.0075 0.0103 0.0157 0.0208 0.0116 0.0278 0.0348 0.0571 0.0569 0.0702 0.0820 0.0714 0.0820 0.1102 0.1112 0.1310 0.0911 0.0630 0.1976 0.2497 0.1558 0.2369 0.1500 0.1713 0.1470 0.2778 0.3092 0.4238 0.5052 0.5457 0.5152 0.7705 0.5295 0.6713 0.6488 1.0370 0.6588 0.4549 0.4834 0.5494 0.4501 0.4135 0.6161 0.7304 1.3754 0.9695 0.9411 0.6479 0.9800 0.8018 0.8020 0.6334 1.4735 1.0808 0.9693 0.2894 1.4342 1.3187 1.6879 1.5674 1.7279 0.8392 0.7842 1.7750 0.4612 1.0923 1.1005 0.7169 2.2929 2.3145 1.6191 1.2643 3.6141 0.7089 0.5991 3.8617 0.5964 1.9311 0.8067 0.6356 2.9272 0.9660 2.1224 8.4647 0.7461 0.7264 0.9947 0.7477 5.0821 0.7671 0.7554 1.1137 1.4937 3.2882 1.4449 0.8170 0.8224 0.8332 2.8669 1.7162 0.7476 1.4429 1.3017 1.1410 1.7156 1.0062 1.7627 1.3809 1.0762 0.9838 0.9105 1.5302 2.1217 1.4779 2.9026 1.3022 2.0219 1.8465 1.7986 4.0504 2.3908 3.8732 3.9798 4.8094 9.0204 10.2085 10.8377 3.3908 4.5875 5.7456 3.5751 5.2020 3.3076 3.3401 4.4010 8.6996 9.3410 8.4616 9.7902 4.1670 3.7597 3.9912 8.3286 10.5036 3.6434 8.9274 14.4402 5.6372 6.3343 6.3145 6.3668 6.3636 6.4039 6.4059 6.4454 6.4661 6.4779 6.5088 6.5398 6.5311 6.5589 6.4966 7.7461 7.5831 7.8257</array>
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