<?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-KIMIK2105</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000113252</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">8-Aug-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="10.1516"
                        y3="-0.2834"
                        z3="0.1018"/>
                  <atom elementType="S"
                        id="a2"
                        x3="4.9722"
                        y3="1.3582"
                        z3="-1.0279"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-6.1597"
                        y3="0.3138"
                        z3="-2.2067"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-7.2566"
                        y3="1.2835"
                        z3="2.1891"/>
                  <atom elementType="O"
                        id="a5"
                        x3="10.4886"
                        y3="1.0709"
                        z3="-0.3109"/>
                  <atom elementType="O"
                        id="a6"
                        x3="10.7701"
                        y3="-0.8533"
                        z3="1.2903"/>
                  <atom elementType="N"
                        id="a7"
                        x3="-6.4915"
                        y3="1.1684"
                        z3="-0.0372"/>
                  <atom elementType="N"
                        id="a8"
                        x3="-3.6249"
                        y3="1.3350"
                        z3="-0.4833"/>
                  <atom elementType="N"
                        id="a9"
                        x3="4.2413"
                        y3="-0.5068"
                        z3="0.5969"/>
                  <atom elementType="N"
                        id="a10"
                        x3="1.7592"
                        y3="0.0030"
                        z3="0.2924"/>
                  <atom elementType="N"
                        id="a11"
                        x3="2.4896"
                        y3="0.7595"
                        z3="-0.3887"/>
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                        id="a12"
                        x3="-5.7750"
                        y3="2.4244"
                        z3="-0.1367"/>
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                        x3="-4.3311"
                        y3="2.3014"
                        z3="0.3247"/>
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                        x3="-7.3844"
                        y3="-0.8504"
                        z3="-0.5440"/>
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                        x3="-7.7121"
                        y3="-0.5590"
                        z3="0.7719"/>
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                        x3="-6.5989"
                        y3="0.2641"
                        z3="-1.0728"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-7.1409"
                        y3="0.7460"
                        z3="1.1035"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-7.7844"
                        y3="-2.0214"
                        z3="-1.1540"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-8.4572"
                        y3="-1.4234"
                        z3="1.5473"/>
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                        id="a20"
                        x3="-2.2931"
                        y3="1.0023"
                        z3="-0.2955"/>
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                        id="a21"
                        x3="-8.5399"
                        y3="-2.9131"
                        z3="-0.3872"/>
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                        id="a22"
                        x3="-8.8734"
                        y3="-2.6169"
                        z3="0.9503"/>
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                        x3="-1.6627"
                        y3="0.0506"
                        z3="-1.1189"/>
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                        x3="-0.3217"
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                        z3="-0.9295"/>
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                        x3="-1.5346"
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                        z3="0.7243"/>
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                        y3="0.3275"
                        z3="0.0869"/>
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                        id="a28"
                        x3="6.2137"
                        y3="0.4160"
                        z3="-0.2905"/>
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                        x3="-0.1937"
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                        z3="0.9136"/>
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                        x3="5.6275"
                        y3="-0.5353"
                        z3="0.5499"/>
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                        x3="7.6062"
                        y3="0.5120"
                        z3="-0.4441"/>
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                        x3="7.8542"
                        y3="-1.3304"
                        z3="1.1125"/>
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                        x3="6.4671"
                        y3="-1.4205"
                        z3="1.2607"/>
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                        x3="0.3059"
                        y3="-1.3006"
                        z3="-1.8259"/>
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                        x3="10.5209"
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                        z3="-1.2510"/>
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                        z3="-0.1819"/>
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                        x3="-5.8082"
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                        z3="-1.1793"/>
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                        id="a38"
                        x3="-6.2901"
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                        z3="0.4827"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-3.8541"
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                        z3="0.2451"/>
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                        id="a40"
                        x3="-4.3159"
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                        z3="1.3774"/>
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                        x3="-4.1007"
                        y3="0.9125"
                        z3="-1.2722"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-7.5287"
                        y3="-2.2492"
                        z3="-2.1821"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-8.7139"
                        y3="-1.1960"
                        z3="2.5753"/>
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                        id="a44"
                        x3="-8.8768"
                        y3="-3.8485"
                        z3="-0.8264"/>
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                        id="a45"
                        x3="-9.4624"
                        y3="-3.3283"
                        z3="1.5233"/>
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                        id="a46"
                        x3="-2.2355"
                        y3="-0.4260"
                        z3="-1.9124"/>
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                        id="a47"
                        x3="-1.9659"
                        y3="2.3492"
                        z3="1.3913"/>
                  <atom elementType="H"
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                        x3="0.3696"
                        y3="1.7542"
                        z3="1.7090"/>
                  <atom elementType="H"
                        id="a49"
                        x3="8.0302"
                        y3="1.2571"
                        z3="-1.1103"/>
                  <atom elementType="H"
                        id="a50"
                        x3="8.4784"
                        y3="-2.0277"
                        z3="1.6651"/>
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                        id="a51"
                        x3="6.0398"
                        y3="-2.1709"
                        z3="1.9199"/>
                  <atom elementType="H"
                        id="a52"
                        x3="0.7851"
                        y3="-2.0909"
                        z3="-1.2385"/>
                  <atom elementType="H"
                        id="a53"
                        x3="-0.4338"
                        y3="-1.7857"
                        z3="-2.4719"/>
                  <atom elementType="H"
                        id="a54"
                        x3="1.0524"
                        y3="-0.8287"
                        z3="-2.4730"/>
                  <atom elementType="H"
                        id="a55"
                        x3="11.6007"
                        y3="-1.3616"
                        z3="-1.4136"/>
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                        id="a56"
                        x3="10.1975"
                        y3="-2.3862"
                        z3="-0.9910"/>
                  <atom elementType="H"
                        id="a57"
                        x3="10.0053"
                        y3="-1.0216"
                        z3="-2.1453"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a35" order="S"/>
                  <bond atomRefs2="a1 a26" order="S"/>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a2 a28" order="S"/>
                  <bond atomRefs2="a2 a36" order="S"/>
                  <bond atomRefs2="a3 a16" order="S"/>
                  <bond atomRefs2="a4 a17" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a8 a41" order="S"/>
                  <bond atomRefs2="a9 a30" order="S"/>
                  <bond atomRefs2="a9 a36" order="S"/>
                  <bond atomRefs2="a10 a27" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a11 a36" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a37" order="S"/>
                  <bond atomRefs2="a12 a38" order="S"/>
                  <bond atomRefs2="a13 a40" order="S"/>
                  <bond atomRefs2="a13 a39" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a18 a21" order="S"/>
                  <bond atomRefs2="a18 a42" order="S"/>
                  <bond atomRefs2="a19 a22" order="S"/>
                  <bond atomRefs2="a19 a43" order="S"/>
                  <bond atomRefs2="a20 a25" order="S"/>
                  <bond atomRefs2="a20 a23" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a21 a44" order="S"/>
                  <bond atomRefs2="a22 a45" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a23 a46" order="S"/>
                  <bond atomRefs2="a24 a34" order="S"/>
                  <bond atomRefs2="a24 a27" order="S"/>
                  <bond atomRefs2="a25 a29" order="S"/>
                  <bond atomRefs2="a25 a47" order="S"/>
                  <bond atomRefs2="a26 a31" order="S"/>
                  <bond atomRefs2="a26 a32" order="S"/>
                  <bond atomRefs2="a27 a29" order="S"/>
                  <bond atomRefs2="a28 a31" order="S"/>
                  <bond atomRefs2="a28 a30" order="S"/>
                  <bond atomRefs2="a29 a48" order="S"/>
                  <bond atomRefs2="a30 a33" order="S"/>
                  <bond atomRefs2="a31 a49" order="S"/>
                  <bond atomRefs2="a32 a33" order="S"/>
                  <bond atomRefs2="a32 a50" order="S"/>
                  <bond atomRefs2="a33 a51" order="S"/>
                  <bond atomRefs2="a34 a53" order="S"/>
                  <bond atomRefs2="a34 a52" order="S"/>
                  <bond atomRefs2="a34 a54" order="S"/>
                  <bond atomRefs2="a35 a55" order="S"/>
                  <bond atomRefs2="a35 a56" order="S"/>
                  <bond atomRefs2="a35 a57" order="S"/>
               </bondArray>
               <formula concise="C 25 H 21 N 5 O 4 S 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">498.4285999999996</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/C25H21N5O4S2/c1-15-13-16(26-11-12-30-23(31)18-5-3-4-6-19(18)24(30)32)7-9-20(15)28-29-25-27-21-10-8-17(36(2,33)34)14-22(21)35-25/h3-10,13-14,26H,11-12H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:34,35,21,22,18,19,25,32,29,33,13,12,23,31,24,20,26,14,15,27,30,28,16,17,36,8,9,10,11,7,3,4,5,6,2,1/E:(3,4)(5,6)(18,19)(23,24)(31,32)(33,34)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,27.2,28.2,29.2,31.1,32.1,33.1,34.1/rA:57SSO1O1O1O1NNN2N2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCC3HHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s1;;;;;s10;s7;s8s12;;s14;s3s7s14;s4s7s15;s14;s15;s8;s18;s19s21;s20;s23;s20;s1;s10s24;s2;s25s27;s9s28;s26s28;s26;s30s32;s24;s1;s2s9s11;s12;s12;s13;s13;s8;s18;s19;s21;s22;s23;s25;s29;s31;s32;s33;s34;s34;s34;s35;s35;s35;/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-20300.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=000113252.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=8</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=21GB</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">000113252</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
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                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="57">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="57">32 32 16 16 16 16 14 14 14 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="57">31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="57">0 0 0 0 0 0 2 2 2 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="57">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="61">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="61">1 1 1 1 2 2 3 4 7 7 7 8 8 8 9 9 10 10 11 12 12 12 13 13 14 14 14 15 15 18 18 19 19 20 20 21 21 22 23 23 24 24 25 25 26 26 27 28 28 29 30 31 32 32 33 34 34 34 35 35 35</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="61">5 6 26 35 28 36 16 17 12 16 17 13 20 41 30 36 11 27 36 13 37 38 39 40 15 16 18 17 19 21 42 22 43 23 25 22 44 45 24 46 27 34 29 47 31 32 29 30 31 48 33 49 33 50 51 52 53 54 55 56 57</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="61">1.4553 1.456 1.7479 1.778 1.7242 1.6884 1.217 1.2169 1.4494 1.379 1.3789 1.4441 1.3855 1.0135 1.3873 1.2849 1.2529 1.4002 1.4053 1.5208 1.0963 1.0957 1.0963 1.0968 1.387 1.4624 1.3796 1.4626 1.3797 1.3978 1.0836 1.3979 1.0837 1.4075 1.4077 1.4099 1.0869 1.0869 1.395 1.0885 1.395 1.4938 1.3949 1.0868 1.3972 1.3906 1.3947 1.3982 1.4042 1.0869 1.412 1.0857 1.3979 1.0868 1.0864 1.0951 1.0954 1.0948 1.0921 1.0916 1.0916</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="61">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="103">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="103">5 5 5 6 6 26 28 12 12 16 13 13 20 30 11 10 7 7 7 13 13 37 8 8 8 12 12 39 15 15 16 14 14 17 3 3 7 4 4 7 14 14 21 15 15 22 8 8 23 18 18 22 19 19 21 20 20 24 23 23 27 20 20 29 1 1 31 10 10 24 2 2 30 25 25 27 9 9 28 26 26 28 26 26 33 30 30 32 24 24 24 52 52 53 1 1 1 55 55 56 2 2 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="103">1 1 1 1 1 1 2 7 7 7 8 8 8 9 10 11 12 12 12 12 12 12 13 13 13 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 34 34 34 35 35 35 35 35 35 36 36 36</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="103">6 26 35 26 35 35 36 16 17 17 20 41 41 36 27 36 13 37 38 37 38 38 12 39 40 39 40 40 16 18 18 17 19 19 7 14 14 7 15 15 21 42 42 22 43 43 23 25 25 22 44 44 21 45 45 24 46 46 27 34 34 29 47 47 31 32 32 24 29 29 30 31 31 27 48 48 28 33 33 28 49 49 33 50 50 32 51 51 52 53 54 53 54 54 55 56 57 56 57 57 9 11 11</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="103">119.8255 107.8646 107.9538 108.8276 106.9898 104.3202 88.2194 123.7235 123.7146 112.5618 123.7044 119.0054 117.1712 107.8147 109.9317 109.9058 112.2361 108.4772 108.4318 110.0088 109.2473 108.3499 110.4052 110.3149 110.0322 108.5707 109.0883 108.3815 108.0492 121.9577 129.9931 108.0754 121.9475 129.977 130.15 124.1841 105.6657 130.3517 124.0022 105.646 117.1046 121.9722 120.9232 117.1087 121.9768 120.9145 120.9028 120.857 118.2402 120.9455 119.6607 119.3937 120.936 119.6714 119.3926 120.8775 119.1311 119.9913 119.9966 119.0511 120.9523 120.879 121.6152 117.5058 119.4642 119.676 120.8598 120.7721 119.2241 120.0037 109.0857 129.0423 121.8719 120.0031 119.4322 120.5647 115.1709 126.1552 118.6739 118.305 121.6074 120.086 120.5373 121.1259 118.3354 119.7521 120.3052 119.9427 110.6835 111.8174 110.3503 106.9922 109.2519 107.6232 108.0752 109.0197 108.9867 109.938 109.9142 110.8494 119.7092 116.3285 123.9623</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="103">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="147">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="147">5 5 6 6 35 35 5 5 5 6 6 6 26 26 26 36 36 28 28 16 16 16 17 17 17 12 12 17 17 12 12 16 16 20 20 20 41 41 41 13 13 41 41 36 36 30 30 27 11 11 10 10 7 7 7 37 37 37 38 38 38 16 16 18 18 15 15 18 18 15 15 16 16 14 14 19 19 14 14 17 17 14 14 42 42 15 15 43 43 8 8 25 25 8 8 23 23 18 18 44 44 20 20 46 46 23 23 34 34 23 23 23 27 27 27 20 20 47 47 1 1 32 32 1 1 31 31 10 10 24 24 2 2 31 31 2 2 30 30 9 9 28 28 26 26 50 50</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="147">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24 24 24 24 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 26 27 27 27 27 28 28 28 28 28 28 28 28 30 30 30 30 32 32 32 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="147">26 26 26 26 26 26 35 35 35 35 35 35 35 35 35 28 28 36 36 12 12 12 12 12 12 16 16 16 16 17 17 17 17 13 13 13 13 13 13 20 20 20 20 30 30 36 36 11 27 27 36 36 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 18 18 18 18 17 17 17 17 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 25 25 25 25 22 22 22 22 24 24 24 24 27 27 27 27 34 34 34 34 34 34 29 29 29 29 31 31 31 31 32 32 32 32 29 29 29 29 30 30 30 30 31 31 31 31 33 33 33 33 33 33 33 33</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="147">31 32 31 32 31 32 55 56 57 55 56 57 55 56 57 30 31 9 11 13 37 38 13 37 38 3 14 3 14 4 15 4 15 12 39 40 12 39 40 23 25 23 25 28 33 2 11 36 24 29 2 9 8 39 40 8 39 40 8 39 40 17 19 17 19 3 7 3 7 21 42 21 42 4 7 4 7 22 43 22 43 22 44 22 44 21 45 21 45 24 46 24 46 29 47 29 47 19 45 19 45 27 34 27 34 10 29 10 29 52 53 54 52 53 54 27 48 27 48 28 49 28 49 33 50 33 50 25 48 25 48 9 33 9 33 26 49 26 49 32 51 32 51 30 51 30 51</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="147">24.614 -155.3909 156.066 -23.9389 -90.0016 89.9935 65.1874 -175.3455 -54.2323 -65.0292 54.4378 175.5511 179.74 -60.793 60.3203 -0.0044 -179.9765 -0.0294 179.9871 -92.8771 28.8825 146.3498 87.1216 -151.1188 -33.6515 -0.3093 179.5648 179.6918 -0.4341 0.3184 -179.5645 -179.6828 0.4343 -179.6113 60.3852 -59.1457 4.4718 -115.5317 124.9374 179.9954 -0.0042 -4.0185 175.982 -0.0534 179.9462 0.052 -179.9658 179.9911 90.071 -89.9919 179.9699 -0.0129 60.1592 -178.7931 -60.8703 -60.7218 60.3258 178.2487 -179.5395 -58.4918 59.4311 0.0006 179.9191 -179.9181 0.0004 -179.8633 0.253 0.0466 -179.837 -0.0386 179.9865 -179.9376 0.0874 179.8536 -0.254 -0.0561 179.8363 0.0212 -179.9704 179.9201 -0.0716 0.0553 -179.9885 -179.9695 -0.0133 -0.0039 179.9856 179.9879 -0.0227 179.9884 0.0345 -0.0121 -179.9659 -179.9866 -0.0156 0.0138 179.9848 -0.0352 179.9753 -179.9915 0.0189 0.0094 179.9179 179.9628 -0.1287 179.9285 -0.0081 0.0218 -179.9148 -127.2435 -8.0596 111.6966 52.664 171.848 -68.3959 -0.0129 -179.9357 -179.985 0.0922 179.9915 0.4476 -0.0035 -179.5474 -179.988 -0.4232 0.007 179.5718 -179.9278 -0.0059 0.0098 179.9318 0.0341 -179.9656 -179.9914 0.0089 179.9644 -0.4845 -0.0046 179.5465 179.9951 0.0894 -0.0053 -179.911 -0.0025 179.9035 -179.5793 0.3267</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="147">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">321</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">342</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">57</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</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= 35511 NPrTT= 181117 LenC2= 21381 LenP2D= 63811.</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= 418 RedAO= T EigKep= 3.73D-04 NBF= 418</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 418 1.00D-06 EigRej= -1.00D+00 NBFU= 418</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 19 out of a maximum of 321</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
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                        <array dataType="xsd:double" dictRef="cc:newval" size="311">3.09551 3.09380 3.57795 3.62180 3.40219 3.54829 2.38620 2.36805 2.78367 2.68303 2.71576 2.77412 2.60652 1.94680 2.63670 2.50850 2.51662 2.64487 2.62570 2.91197 2.08977 2.08575 2.09685 2.09743 2.67925 2.82213 2.65048 2.82694 2.64988 2.68293 2.06785 2.68323 2.06793 2.70896 2.71554 2.67924 2.06913 2.06919 2.64524 2.07267 2.73213 2.86161 2.63180 2.06747 2.65178 2.66867 2.70804 2.73192 2.65993 2.06840 2.68369 2.06881 2.65701 2.06892 2.06611 2.08525 2.08502 2.08685 2.07677 2.07584 2.07577 2.13857 1.87473 1.86113 1.88169 1.85934 1.82516 1.51374 2.18302 2.14961 1.94783 2.16501 2.03672 2.07744 1.95612 2.00538 1.99640 1.99976 1.89402 1.85207 1.91786 1.89915 1.89787 1.94449 1.92084 1.94131 1.87472 1.91098 1.86880 1.89157 2.12060 2.27095 1.89335 2.11961 2.27022 2.17362 2.25784 1.85165 2.17092 2.27193 1.84028 2.05026 2.11038 2.12254 2.05066 2.11003 2.12250 2.08260 2.12570 2.07489 2.11243 2.08756 2.08320 2.11281 2.08755 2.08283 2.12800 2.07154 2.08364 2.07025 2.11022 2.10271 2.09096 2.09985 2.09236 2.04509 2.05756 2.17939 2.02115 2.17629 2.08572 1.92738 2.23810 2.11769 2.11654 2.11287 2.05378 2.02243 2.16864 2.09201 2.02560 2.10182 2.15521 2.06674 2.09252 2.12333 2.08451 2.07609 2.12255 1.93655 1.93837 1.93513 1.90502 1.84618 1.89994 1.82823 1.86713 1.86799 1.95898 1.95934 1.97128 2.00509 1.96752 2.31046 0.33228 -2.76038 2.66836 -0.42429 -1.64083 1.54970 1.15613 -3.04460 -0.92715 -1.15446 0.92800 3.04545 3.13889 -1.06183 1.05561 -0.00451 -3.14119 0.00518 3.13277 -1.36548 0.78487 2.82184 1.86211 -2.27072 -0.23375 0.08870 -3.06500 -3.13031 -0.00082 -0.05689 3.07424 -3.12280 0.00833 3.06780 0.99024 -1.07794 -0.17128 -2.24884 1.96616 3.10832 -0.03415 0.06635 -3.07613 0.00045 3.12626 -0.00418 -3.12829 3.11686 3.12889 -0.01939 3.08537 -0.07342 1.23785 -2.94048 -0.91694 -0.89964 1.20522 -3.05443 -2.97584 -0.87098 1.15255 0.01272 -3.13205 -3.13918 -0.00076 3.12114 -0.00756 -0.00897 -3.13766 0.00207 -3.13942 3.13087 -0.01062 3.11734 -0.01295 -0.02071 3.13218 -0.00059 3.14114 3.13707 -0.00439 -0.00208 3.14081 3.13941 -0.00089 0.00057 3.14155 -3.14116 -0.00018 3.13638 -0.00492 -0.00436 3.13753 -3.13580 0.01154 0.00491 -3.13093 0.00079 -3.14020 3.14109 0.00010 0.00123 -3.13918 -3.14067 0.00211 3.13663 0.00135 -0.00614 -3.14142 -2.16427 -0.04206 2.07273 0.97853 3.10074 -1.06766 -0.00244 -3.14000 3.13343 -0.00413 -3.11705 -0.01022 -0.02818 3.07865 3.11696 0.01166 0.02844 -3.07686 -3.13541 0.00228 -0.00074 3.13695 0.00353 -3.12303 3.14061 0.01405 -3.14070 0.03684 0.00628 -3.09937 -3.13936 -0.00642 -0.01414 3.11880 -0.00580 -3.13850 3.09883 -0.03387</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">0.000131 0.000016 0.009748 0.001808</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-2.814371e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="61">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="61">1 1 1 1 2 2 3 4 7 7 7 8 8 8 9 9 10 10 11 12 12 12 13 13 14 14 14 15 15 18 18 19 19 20 20 21 21 22 23 23 24 24 25 25 26 26 27 28 28 29 30 31 32 32 33 34 34 34 35 35 35</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="61">5 6 26 35 28 36 16 17 12 16 17 13 20 41 30 36 11 27 36 13 37 38 39 40 15 16 18 17 19 21 42 22 43 23 25 22 44 45 24 46 27 34 29 47 31 32 29 30 31 48 33 49 33 50 51 52 53 54 55 56 57</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="61">1.6381 1.6372 1.8934 1.9167 1.8002 1.8775 1.2627 1.2531 1.4731 1.4198 1.4372 1.468 1.3793 1.0302 1.3953 1.3276 1.3318 1.3994 1.3895 1.5409 1.1059 1.1037 1.1096 1.1099 1.4178 1.4935 1.4026 1.496 1.4023 1.4197 1.0943 1.4199 1.0943 1.4335 1.437 1.4178 1.0949 1.095 1.3998 1.0968 1.4458 1.5143 1.3926 1.0941 1.4033 1.4122 1.4331 1.4457 1.4076 1.0946 1.4201 1.0948 1.406 1.0948 1.0933 1.1034 1.1033 1.1044 1.099 1.0985 1.0984</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="61">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="103">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="103">5 5 5 6 6 26 28 12 12 16 13 13 20 30 11 10 7 7 7 13 13 37 8 8 8 12 12 39 15 15 16 14 14 17 3 3 7 4 4 7 14 14 21 15 15 22 8 8 23 18 18 22 19 19 21 20 20 24 23 23 27 20 20 29 1 1 31 10 10 24 2 2 30 25 25 27 9 9 28 26 26 28 26 26 33 30 30 32 24 24 24 52 52 53 1 1 1 55 55 56 2 2 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="103">1 1 1 1 1 1 2 7 7 7 8 8 8 9 10 11 12 12 12 12 12 12 13 13 13 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 34 34 34 35 35 35 35 35 35 36 36 36</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="103">6 26 35 26 35 35 36 16 17 17 20 41 41 36 27 36 13 37 38 37 38 38 12 39 40 39 40 40 16 18 18 17 19 19 7 14 14 7 15 15 21 42 42 22 43 43 23 25 25 22 44 44 21 45 45 24 46 46 27 34 34 29 47 47 31 32 32 24 29 29 30 31 31 27 48 48 28 33 33 28 49 49 33 50 50 32 51 51 52 53 54 53 54 54 55 56 57 56 57 57 9 11 11</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="103">122.5316 107.4121 106.6359 107.8156 106.5306 104.5731 86.7374 125.0811 123.1558 111.6066 124.0435 116.6894 119.0338 112.0688 114.9054 114.3887 114.5815 108.5239 106.1094 109.8869 108.8124 108.7371 111.4161 110.0505 111.2317 107.4119 109.4891 107.0745 108.3814 121.5018 130.1136 108.4823 121.4456 130.0718 124.5433 129.3646 106.088 124.3817 130.1787 105.4362 117.4703 120.9171 121.6126 117.493 120.8952 121.6118 119.3257 121.7943 118.88 121.0344 119.6089 119.3567 121.0548 119.61 119.3351 121.9283 118.6938 119.3779 118.622 120.9129 120.465 119.8024 120.3089 119.8878 117.1748 117.8931 124.8667 115.819 124.6878 119.4921 110.4289 128.236 121.3345 121.2745 121.0591 117.666 115.8792 124.256 119.8588 116.0619 120.4242 123.4816 118.4178 119.8922 121.6563 119.4368 118.9525 121.6088 110.9531 111.0648 110.8669 109.1646 105.7797 108.8488 104.7463 106.9753 107.0252 112.2444 112.2647 112.9485 114.8848 112.7425 132.3666</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="103">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-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 =   -0.0001|-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</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="146">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="146">5 5 6 6 35 35 5 5 5 6 6 6 26 26 26 36 36 28 28 16 16 16 17 17 17 12 12 17 17 12 12 16 16 20 20 20 41 41 41 13 13 41 41 36 36 30 30 27 11 11 10 10 7 7 7 37 37 37 38 38 38 16 16 18 18 15 15 18 18 15 15 16 16 14 14 19 19 14 14 17 17 14 14 42 42 15 15 43 43 8 8 25 25 8 8 23 23 18 18 44 44 20 20 46 46 23 23 34 34 23 23 23 27 27 27 20 20 47 47 1 1 32 32 1 1 31 31 10 10 24 24 2 2 31 31 2 2 30 30 9 9 28 28 26 26 50</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="146">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24 24 24 24 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 26 27 27 27 27 28 28 28 28 28 28 28 28 30 30 30 30 32 32 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="146">26 26 26 26 26 26 35 35 35 35 35 35 35 35 35 28 28 36 36 12 12 12 12 12 12 16 16 16 16 17 17 17 17 13 13 13 13 13 13 20 20 20 20 30 30 36 36 11 27 27 36 36 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 18 18 18 18 17 17 17 17 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 25 25 25 25 22 22 22 22 24 24 24 24 27 27 27 27 34 34 34 34 34 34 29 29 29 29 31 31 31 31 32 32 32 32 29 29 29 29 30 30 30 30 31 31 31 31 33 33 33 33 33 33 33</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="146">31 32 31 32 31 32 55 56 57 55 56 57 55 56 57 30 31 9 11 13 37 38 13 37 38 3 14 3 14 4 15 4 15 12 39 40 12 39 40 23 25 23 25 28 33 2 11 36 24 29 2 9 8 39 40 8 39 40 8 39 40 17 19 17 19 3 7 3 7 21 42 21 42 4 7 4 7 22 43 22 43 22 44 22 44 21 45 21 45 24 46 24 46 29 47 29 47 19 45 19 45 27 34 27 34 10 29 10 29 52 53 54 52 53 54 27 48 27 48 28 49 28 49 33 50 33 50 25 48 25 48 9 33 9 33 26 49 26 49 32 51 32 51 30 51 30</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="146">19.0352 -158.1671 152.8843 -24.318 -94.0154 88.7823 66.2473 -174.4364 -53.116 -66.1397 53.1766 174.497 179.8491 -60.8346 60.4858 -0.2585 -179.9771 0.2931 179.5049 -78.1966 45.0179 161.7227 106.736 -130.0494 -13.3447 5.0732 -175.6078 -179.3674 -0.0484 -3.2563 176.1342 -178.9158 0.4747 175.7163 56.6828 -61.8143 -9.9032 -128.9366 112.5662 178.0944 -1.9545 3.8371 -176.2117 0.0195 179.1218 -0.2333 -179.2494 178.5456 179.2648 -1.1222 176.7697 -4.1981 70.9616 -168.4435 -52.505 -51.5176 69.0774 -174.9841 -170.4716 -49.8766 66.0618 0.7225 -179.46 -179.8642 -0.0468 178.8462 -0.4282 -0.4996 -179.774 0.1192 -179.8748 179.3911 -0.6029 178.605 -0.7367 -1.1915 179.4669 -0.0307 179.9781 179.743 -0.2482 -0.1174 179.9564 179.8765 -0.0497 0.0318 179.9973 -179.9771 -0.0115 179.6946 -0.2827 -0.258 179.7647 -179.6617 0.6728 0.2897 -179.3758 0.0436 -179.9221 179.97 0.0043 0.0726 -179.8441 -179.9503 0.1329 179.7155 0.0811 -0.3674 -180.0018 -124.2549 -2.6412 118.5124 55.8299 177.4436 -61.4028 -0.1422 -179.9067 179.5247 -0.2397 -178.5898 -0.5855 -1.6037 176.4006 178.5901 0.6669 1.6237 -176.2994 -179.6455 0.1267 -0.0456 179.7265 0.2055 -178.939 179.9467 0.8022 -179.9552 2.1081 0.3535 -177.5832 -179.8707 -0.3725 -0.8019 178.6962 -0.3363 -179.8207 177.5484</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="146">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="10.1516"
                                 y3="-0.2834"
                                 z3="0.1018">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="4.9722"
                                 y3="1.3582"
                                 z3="-1.0279">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-6.1597"
                                 y3="0.3138"
                                 z3="-2.2067">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-7.2566"
                                 y3="1.2835"
                                 z3="2.1891">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="10.4886"
                                 y3="1.0709"
                                 z3="-0.3109">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="10.7701"
                                 y3="-0.8533"
                                 z3="1.2903">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-6.4915"
                                 y3="1.1684"
                                 z3="-0.0372">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="-3.6249"
                                 y3="1.3350"
                                 z3="-0.4833">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="4.2413"
                                 y3="-0.5068"
                                 z3="0.5969">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a10"
                                 x3="1.7592"
                                 y3="0.0030"
                                 z3="0.2924">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a11"
                                 x3="2.4896"
                                 y3="0.7595"
                                 z3="-0.3887">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-5.7750"
                                 y3="2.4244"
                                 z3="-0.1367">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-4.3311"
                                 y3="2.3014"
                                 z3="0.3247">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-7.3844"
                                 y3="-0.8504"
                                 z3="-0.5440">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-7.7121"
                                 y3="-0.5590"
                                 z3="0.7719">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-6.5989"
                                 y3="0.2641"
                                 z3="-1.0728">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-7.1409"
                                 y3="0.7460"
                                 z3="1.1035">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-7.7844"
                                 y3="-2.0214"
                                 z3="-1.1540">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-8.4572"
                                 y3="-1.4234"
                                 z3="1.5473">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-2.2931"
                                 y3="1.0023"
                                 z3="-0.2955">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-8.5399"
                                 y3="-2.9131"
                                 z3="-0.3872">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-8.8734"
                                 y3="-2.6169"
                                 z3="0.9503">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-1.6627"
                                 y3="0.0506"
                                 z3="-1.1189">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-0.3217"
                                 y3="-0.2838"
                                 z3="-0.9295">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-1.5346"
                                 y3="1.6075"
                                 z3="0.7243">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="8.4143"
                                 y3="-0.3759"
                                 z3="0.2705">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="0.4127"
                                 y3="0.3275"
                                 z3="0.0869">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="6.2137"
                                 y3="0.4160"
                                 z3="-0.2905">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-0.1937"
                                 y3="1.2731"
                                 z3="0.9136">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="5.6275"
                                 y3="-0.5353"
                                 z3="0.5499">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="7.6062"
                                 y3="0.5120"
                                 z3="-0.4441">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a32"
                                 x3="7.8542"
                                 y3="-1.3304"
                                 z3="1.1125">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a33"
                                 x3="6.4671"
                                 y3="-1.4205"
                                 z3="1.2607">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a34"
                                 x3="0.3059"
                                 y3="-1.3006"
                                 z3="-1.8259">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a35"
                                 x3="10.5209"
                                 y3="-1.3765"
                                 z3="-1.2510">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a36"
                                 x3="3.8408"
                                 y3="0.4335"
                                 z3="-0.1819">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-5.8082"
                                 y3="2.7617"
                                 z3="-1.1793">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-6.2901"
                                 y3="3.1671"
                                 z3="0.4827">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-3.8541"
                                 y3="3.2853"
                                 z3="0.2451">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-4.3159"
                                 y3="1.9938"
                                 z3="1.3774">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-4.1007"
                                 y3="0.9125"
                                 z3="-1.2722">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-7.5287"
                                 y3="-2.2492"
                                 z3="-2.1821">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-8.7139"
                                 y3="-1.1960"
                                 z3="2.5753">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-8.8768"
                                 y3="-3.8485"
                                 z3="-0.8264">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-9.4624"
                                 y3="-3.3283"
                                 z3="1.5233">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-2.2355"
                                 y3="-0.4260"
                                 z3="-1.9124">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-1.9659"
                                 y3="2.3492"
                                 z3="1.3913">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="0.3696"
                                 y3="1.7542"
                                 z3="1.7090">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="8.0302"
                                 y3="1.2571"
                                 z3="-1.1103">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="8.4784"
                                 y3="-2.0277"
                                 z3="1.6651">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="6.0398"
                                 y3="-2.1709"
                                 z3="1.9199">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="0.7851"
                                 y3="-2.0909"
                                 z3="-1.2385">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="-0.4338"
                                 y3="-1.7857"
                                 z3="-2.4719">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="1.0524"
                                 y3="-0.8287"
                                 z3="-2.4730">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="11.6007"
                                 y3="-1.3616"
                                 z3="-1.4136">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="10.1975"
                                 y3="-2.3862"
                                 z3="-0.9910">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a57"
                                 x3="10.0053"
                                 y3="-1.0216"
                                 z3="-2.1453">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a35" order="S"/>
                           <bond atomRefs2="a1 a26" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a2 a28" order="S"/>
                           <bond atomRefs2="a2 a36" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a8 a41" order="S"/>
                           <bond atomRefs2="a9 a30" order="S"/>
                           <bond atomRefs2="a9 a36" order="S"/>
                           <bond atomRefs2="a10 a27" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a11 a36" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a37" order="S"/>
                           <bond atomRefs2="a12 a38" order="S"/>
                           <bond atomRefs2="a13 a40" order="S"/>
                           <bond atomRefs2="a13 a39" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a18 a21" order="S"/>
                           <bond atomRefs2="a18 a42" order="S"/>
                           <bond atomRefs2="a19 a22" order="S"/>
                           <bond atomRefs2="a19 a43" order="S"/>
                           <bond atomRefs2="a20 a25" order="S"/>
                           <bond atomRefs2="a20 a23" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a21 a44" order="S"/>
                           <bond atomRefs2="a22 a45" order="S"/>
                           <bond atomRefs2="a23 a24" order="S"/>
                           <bond atomRefs2="a23 a46" order="S"/>
                           <bond atomRefs2="a24 a34" order="S"/>
                           <bond atomRefs2="a24 a27" order="S"/>
                           <bond atomRefs2="a25 a29" order="S"/>
                           <bond atomRefs2="a25 a47" order="S"/>
                           <bond atomRefs2="a26 a31" order="S"/>
                           <bond atomRefs2="a26 a32" order="S"/>
                           <bond atomRefs2="a27 a29" order="S"/>
                           <bond atomRefs2="a28 a31" order="S"/>
                           <bond atomRefs2="a28 a30" order="S"/>
                           <bond atomRefs2="a29 a48" order="S"/>
                           <bond atomRefs2="a30 a33" order="S"/>
                           <bond atomRefs2="a31 a49" order="S"/>
                           <bond atomRefs2="a32 a33" order="S"/>
                           <bond atomRefs2="a32 a50" order="S"/>
                           <bond atomRefs2="a33 a51" order="S"/>
                           <bond atomRefs2="a34 a53" order="S"/>
                           <bond atomRefs2="a34 a52" order="S"/>
                           <bond atomRefs2="a34 a54" order="S"/>
                           <bond atomRefs2="a35 a55" order="S"/>
                           <bond atomRefs2="a35 a56" order="S"/>
                           <bond atomRefs2="a35 a57" order="S"/>
                        </bondArray>
                        <formula concise="C 25 H 21 N 5 O 4 S 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">498.4285999999996</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C25H21N5O4S2/c1-15-13-16(26-11-12-30-23(31)18-5-3-4-6-19(18)24(30)32)7-9-20(15)28-29-25-27-21-10-8-17(36(2,33)34)14-22(21)35-25/h3-10,13-14,26H,11-12H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:34,35,21,22,18,19,25,32,29,33,13,12,23,31,24,20,26,14,15,27,30,28,16,17,36,8,9,10,11,7,3,4,5,6,2,1/E:(3,4)(5,6)(18,19)(23,24)(31,32)(33,34)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,27.2,28.2,29.2,31.1,32.1,33.1,34.1/rA:57SSO1O1O1O1NNN2N2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCC3HHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s1;;;;;s10;s7;s8s12;;s14;s3s7s14;s4s7s15;s14;s15;s8;s18;s19s21;s20;s23;s20;s1;s10s24;s2;s25s27;s9s28;s26s28;s26;s30s32;s24;s1;s2s9s11;s12;s12;s13;s13;s8;s18;s19;s21;s22;s23;s25;s29;s31;s32;s33;s34;s34;s34;s35;s35;s35;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3661659 0.0216134 0.0213146</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <array dataType="xsd:double" dictRef="g:alphavirt" size="283">-0.13749 -0.12697 -0.07940 -0.07869 -0.06921 -0.02953 -0.02306 -0.01740 -0.00921 -0.00776 0.01657 0.01875 0.04497 0.04843 0.06177 0.06844 0.07175 0.08019 0.08609 0.08969 0.09182 0.09305 0.10115 0.10241 0.10539 0.10809 0.10924 0.11174 0.11523 0.12234 0.12570 0.12738 0.12847 0.13189 0.13325 0.14113 0.14745 0.14905 0.15502 0.15701 0.16726 0.17100 0.17454 0.17897 0.18465 0.18820 0.19123 0.19461 0.19665 0.19996 0.20152 0.20363 0.20679 0.21342 0.22041 0.22256 0.22302 0.22656 0.23459 0.24273 0.24597 0.24984 0.25174 0.25733 0.26170 0.26435 0.26566 0.27162 0.27611 0.28151 0.28377 0.29040 0.29358 0.29591 0.29662 0.30327 0.30481 0.30786 0.31040 0.31468 0.31749 0.32329 0.32773 0.33317 0.33459 0.34149 0.34254 0.34889 0.35243 0.35484 0.35658 0.36151 0.36399 0.36623 0.36729 0.37317 0.37750 0.37885 0.38337 0.38468 0.38764 0.38938 0.39373 0.39712 0.40056 0.40391 0.40732 0.41176 0.41550 0.41733 0.42155 0.42727 0.43435 0.43672 0.44038 0.44264 0.44380 0.44960 0.45916 0.46452 0.46637 0.46840 0.47680 0.47882 0.48130 0.48625 0.49993 0.50502 0.51377 0.51912 0.52672 0.53758 0.54405 0.54778 0.54992 0.55886 0.56519 0.56962 0.57371 0.58253 0.59834 0.60360 0.60757 0.61054 0.61297 0.61509 0.62095 0.62361 0.63106 0.63869 0.64284 0.65071 0.65676 0.65943 0.66322 0.66825 0.67248 0.68840 0.69514 0.69860 0.71269 0.71355 0.72288 0.72561 0.73521 0.74381 0.74736 0.76542 0.77461 0.78122 0.78647 0.79043 0.79684 0.80327 0.82522 0.82900 0.84077 0.84641 0.85481 0.86875 0.87888 0.88970 0.89364 0.89743 0.90867 0.91616 0.92975 0.93701 0.95013 0.95684 0.95761 0.96998 0.97764 0.99005 0.99377 0.99694 1.00545 1.00732 1.01190 1.02862 1.03941 1.04096 1.04908 1.05352 1.06338 1.07685 1.08255 1.09520 1.09896 1.10365 1.11339 1.12114 1.13368 1.14016 1.14991 1.16746 1.18983 1.19483 1.19569 1.21199 1.23284 1.25026 1.28397 1.29185 1.30881 1.32535 1.34372 1.41122 1.42683 1.43050 1.44644 1.45905 1.46786 1.47743 1.49817 1.58008 1.61045 1.66295 1.71379 5.05208 5.07562 5.08517 5.10569 5.18324 5.21250 7.38941 7.50651 22.25023 22.26965 22.31983 22.46419 22.46813 22.51636 22.51750 22.54317 22.54496 22.55732 22.55970 22.56831 22.57491 22.59953 22.61628 22.63556 22.65069 22.67612 22.68122 22.68195 22.69494 22.73618 22.77074 22.79685 22.82647 31.43490 31.48804 31.52791 31.54393 31.56975 41.50722 41.52697 41.53051 41.54709 191.65843 191.80049</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="418">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="cc:occupation"
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                     <array dataType="xsd:double" dictRef="cc:eigenvalues" size="418">-88.31916 -88.15235 -18.78387 -18.77939 -18.74464 -18.74450 -14.07226 -14.06829 -14.05972 -14.02774 -14.00733 -10.03595 -10.03226 -9.99652 -9.97162 -9.96998 -9.96085 -9.95592 -9.95547 -9.94400 -9.94249 -9.93955 -9.93922 -9.93711 -9.93683 -9.93652 -9.93628 -9.93608 -9.93535 -9.93530 -9.91663 -9.91058 -9.90077 -9.89182 -9.89180 -9.88440 -7.92240 -7.75877 -5.94223 -5.93918 -5.93752 -5.77980 -5.77506 -5.77008 -1.08245 -1.02654 -1.01489 -1.00644 -0.96013 -0.94900 -0.92975 -0.86616 -0.83121 -0.82776 -0.80030 -0.79316 -0.76627 -0.75842 -0.73930 -0.72116 -0.71707 -0.70984 -0.70158 -0.69375 -0.65545 -0.64249 -0.63366 -0.61924 -0.61802 -0.58925 -0.58613 -0.57903 -0.56711 -0.55583 -0.54139 -0.53111 -0.51774 -0.50687 -0.49054 -0.48717 -0.48532 -0.48250 -0.48140 -0.46142 -0.45176 -0.45013 -0.44502 -0.43857 -0.43740 -0.42829 -0.42697 -0.42440 -0.42079 -0.41665 -0.41391 -0.40434 -0.40167 -0.39535 -0.39463 -0.39199 -0.38964 -0.38519 -0.38187 -0.37874 -0.37838 -0.37699 -0.36636 -0.36279 -0.35859 -0.35196 -0.34935 -0.34925 -0.34038 -0.33801 -0.33418 -0.32168 -0.32150 -0.30738 -0.30072 -0.27499 -0.27255 -0.26440 -0.26283 -0.26097 -0.25903 -0.25684 -0.25426 -0.25175 -0.24959 -0.24925 -0.24290 -0.23966 -0.21709 -0.20315 -0.16162 -0.13749 -0.12697 -0.07940 -0.07869 -0.06921 -0.02953 -0.02306 -0.01740 -0.00921 -0.00776 0.01657 0.01875 0.04497 0.04843 0.06177 0.06844 0.07175 0.08019 0.08609 0.08969 0.09182 0.09305 0.10115 0.10241 0.10539 0.10809 0.10924 0.11174 0.11523 0.12234 0.12570 0.12738 0.12847 0.13189 0.13325 0.14113 0.14745 0.14905 0.15502 0.15701 0.16726 0.17100 0.17454 0.17897 0.18465 0.18820 0.19123 0.19461 0.19665 0.19996 0.20152 0.20363 0.20679 0.21342 0.22041 0.22256 0.22302 0.22656 0.23459 0.24273 0.24597 0.24984 0.25174 0.25733 0.26170 0.26435 0.26566 0.27162 0.27611 0.28151 0.28377 0.29040 0.29358 0.29591 0.29662 0.30327 0.30481 0.30786 0.31040 0.31468 0.31749 0.32329 0.32773 0.33317 0.33459 0.34149 0.34254 0.34889 0.35243 0.35484 0.35658 0.36151 0.36399 0.36623 0.36729 0.37317 0.37750 0.37885 0.38337 0.38468 0.38764 0.38938 0.39373 0.39712 0.40056 0.40391 0.40732 0.41176 0.41550 0.41733 0.42155 0.42727 0.43435 0.43672 0.44038 0.44264 0.44380 0.44960 0.45916 0.46452 0.46637 0.46840 0.47680 0.47882 0.48130 0.48625 0.49993 0.50502 0.51377 0.51912 0.52672 0.53758 0.54405 0.54778 0.54992 0.55886 0.56519 0.56962 0.57371 0.58253 0.59834 0.60360 0.60757 0.61054 0.61297 0.61509 0.62095 0.62361 0.63106 0.63869 0.64284 0.65071 0.65676 0.65943 0.66322 0.66825 0.67248 0.68840 0.69514 0.69860 0.71269 0.71355 0.72288 0.72561 0.73521 0.74381 0.74736 0.76542 0.77461 0.78122 0.78647 0.79043 0.79684 0.80327 0.82522 0.82900 0.84077 0.84641 0.85481 0.86875 0.87888 0.88970 0.89364 0.89743 0.90867 0.91616 0.92975 0.93701 0.95013 0.95684 0.95761 0.96998 0.97764 0.99005 0.99377 0.99694 1.00545 1.00732 1.01190 1.02862 1.03941 1.04096 1.04908 1.05352 1.06338 1.07685 1.08255 1.09520 1.09896 1.10365 1.11339 1.12114 1.13368 1.14016 1.14991 1.16746 1.18983 1.19483 1.19569 1.21199 1.23284 1.25026 1.28397 1.29185 1.30881 1.32535 1.34372 1.41122 1.42683 1.43050 1.44644 1.45905 1.46786 1.47743 1.49817 1.58008 1.61045 1.66295 1.71379 5.05208 5.07562 5.08517 5.10569 5.18324 5.21250 7.38941 7.50651 22.25023 22.26965 22.31983 22.46419 22.46813 22.51636 22.51750 22.54317 22.54496 22.55732 22.55970 22.56831 22.57491 22.59953 22.61628 22.63556 22.65069 22.67612 22.68122 22.68195 22.69494 22.73618 22.77074 22.79685 22.82647 31.43490 31.48804 31.52791 31.54393 31.56975 41.50722 41.52697 41.53051 41.54709 191.65843 191.80049</array>
                     <matrix cols="418"
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               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
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                               id="mol.l202.orient"
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                           </atom>
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                                 x3="3.976707"
                                 y3="0.144225"
                                 z3="0.019038">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-5.891211"
                                 y3="2.312174"
                                 z3="-1.603251">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-6.202314"
                                 y3="3.145396"
                                 z3="-0.043039">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-3.82293"
                                 y3="3.094276"
                                 z3="-0.344209">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-4.207356"
                                 y3="1.9458"
                                 z3="0.967098">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-4.24101"
                                 y3="0.427844"
                                 z3="-1.438011">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-7.82392"
                                 y3="-2.863805"
                                 z3="-0.868499">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-9.644608"
                                 y3="0.132021"
                                 z3="2.795028">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-9.631356"
                                 y3="-3.697818"
                                 z3="0.700158">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-10.524832"
                                 y3="-2.226512"
                                 z3="2.500731">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-2.427381"
                                 y3="-0.910038"
                                 z3="-2.191523">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-1.782001"
                                 y3="2.393883"
                                 z3="0.595265">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="0.656937"
                                 y3="1.835905"
                                 z3="0.649921">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="8.185112"
                                 y3="1.103204"
                                 z3="1.587497">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="8.954297"
                                 y3="-2.572229"
                                 z3="-0.599123">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="6.494549"
                                 y3="-2.732156"
                                 z3="-1.267059">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="0.697626"
                                 y3="-2.505819"
                                 z3="-1.715236">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="-0.65143"
                                 y3="-2.317084"
                                 z3="-2.889422">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="0.899299"
                                 y3="-1.436488"
                                 z3="-3.099358">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="12.375515"
                                 y3="0.395093"
                                 z3="-0.189006">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="11.167074"
                                 y3="-0.265483"
                                 z3="-1.385567">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a57"
                                 x3="10.84612"
                                 y3="1.326533"
                                 z3="-0.5390">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a35" order="S"/>
                           <bond atomRefs2="a1 a26" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a2 a36" order="S"/>
                           <bond atomRefs2="a2 a28" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a8 a41" order="S"/>
                           <bond atomRefs2="a9 a30" order="S"/>
                           <bond atomRefs2="a9 a36" order="S"/>
                           <bond atomRefs2="a10 a27" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a11 a36" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a37" order="S"/>
                           <bond atomRefs2="a12 a38" order="S"/>
                           <bond atomRefs2="a13 a40" order="S"/>
                           <bond atomRefs2="a13 a39" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a18 a21" order="S"/>
                           <bond atomRefs2="a18 a42" order="S"/>
                           <bond atomRefs2="a19 a22" order="S"/>
                           <bond atomRefs2="a19 a43" order="S"/>
                           <bond atomRefs2="a20 a25" order="S"/>
                           <bond atomRefs2="a20 a23" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a21 a44" order="S"/>
                           <bond atomRefs2="a22 a45" order="S"/>
                           <bond atomRefs2="a23 a24" order="S"/>
                           <bond atomRefs2="a23 a46" order="S"/>
                           <bond atomRefs2="a24 a34" order="S"/>
                           <bond atomRefs2="a24 a27" order="S"/>
                           <bond atomRefs2="a25 a29" order="S"/>
                           <bond atomRefs2="a25 a47" order="S"/>
                           <bond atomRefs2="a26 a32" order="S"/>
                           <bond atomRefs2="a26 a31" order="S"/>
                           <bond atomRefs2="a27 a29" order="S"/>
                           <bond atomRefs2="a28 a30" order="S"/>
                           <bond atomRefs2="a28 a31" order="S"/>
                           <bond atomRefs2="a29 a48" order="S"/>
                           <bond atomRefs2="a30 a33" order="S"/>
                           <bond atomRefs2="a31 a49" order="S"/>
                           <bond atomRefs2="a32 a33" order="S"/>
                           <bond atomRefs2="a32 a50" order="S"/>
                           <bond atomRefs2="a33 a51" order="S"/>
                           <bond atomRefs2="a34 a54" order="S"/>
                           <bond atomRefs2="a34 a52" order="S"/>
                           <bond atomRefs2="a34 a53" order="S"/>
                           <bond atomRefs2="a35 a55" order="S"/>
                           <bond atomRefs2="a35 a56" order="S"/>
                           <bond atomRefs2="a35 a57" order="S"/>
                        </bondArray>
                        <formula concise="C 25 H 21 N 5 O 4 S 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">498.4285999999996</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C25H21N5O4S2/c1-15-13-16(26-11-12-30-23(31)18-5-3-4-6-19(18)24(30)32)7-9-20(15)28-29-25-27-21-10-8-17(36(2,33)34)14-22(21)35-25/h3-10,13-14,26H,11-12H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:34,35,21,22,18,19,25,32,29,33,13,12,23,31,24,20,26,14,15,27,30,28,16,17,36,8,9,10,11,7,3,4,5,6,2,1/E:(3,4)(5,6)(18,19)(23,24)(31,32)(33,34)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,27.2,28.2,29.2,31.1,32.1,33.1,34.1/rA:57SSO1O1O1O1NNN2N2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCC3HHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s1;;;;;s10;s7;s8s12;;s14;s3s7s14;s4s7s15;s14;s15;s8;s18;s19s21;s20;s23;s20;s1;s10s24;s2;s25s27;s9s28;s26s28;s26;s30s32;s24;s1;s2s9s11;s12;s12;s13;s13;s8;s18;s19;s21;s22;s23;s25;s29;s31;s32;s33;s34;s34;s34;s35;s35;s35;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3357579 0.0198251 0.0195548</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= 351 351 351 351 351 MxSgAt= 57 MxSgA2= 57.</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">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</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">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</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">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</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">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</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">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</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">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</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">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</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">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</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">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</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">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</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">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</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">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</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">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</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">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</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">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</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">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</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">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</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">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</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= 35511 NPrTT= 181117 LenC2= 20590 LenP2D= 61453.</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= 418 RedAO= T EigKep= 4.00D-04 NBF= 418</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 418 1.00D-06 EigRej= -1.00D+00 NBFU= 418</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= 340 340 340 342 342 MxSgAt= 57 MxSgA2= 57.</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">-2332.68774336172</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2332.92299636485</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.235253003126</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2331.42304661750</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.499949747351</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2331.25520830944</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.167838308055</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2331.25530488493</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000096575483</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2324.78257480273</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">6.472730082193</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2327.57571058912</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-2.793135786383</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2274.01827189253</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">53.557438696587</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2323.94615888277</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-49.927886990238</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2332.37782383390</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-8.431664951132</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2333.23708984550</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.859266011604</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2333.54518923865</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.308099393147</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2332.74706681376</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.798122424889</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2332.68306250259</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.064004311173</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2333.48761700498</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.804554502395</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2333.60278889419</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.115171889206</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2333.61276205696</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.009973162771</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2333.61402659473</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001264537772</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2333.61420490041</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000178305681</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2333.61423185724</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000026956823</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2333.61423625596</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004398721</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2333.61423806183</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001805869</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2333.61424205853</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003996705</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2333.61424437476</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002316227</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2333.61424540753</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001032770</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2333.61424564291</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000235379</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2333.61424568930</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000046388</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2333.61424569722</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000007922</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2333.61424569806</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000846</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2333.61424569819</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000122</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2333.61424569819</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000001</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">-2333.61424570</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">2.328481858092e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.282912527190e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">4.490400048332e+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=      548688 IEndB=      548688 NGot=  2818572288 MDV=  2818215383</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  2818215383 LenY=  2818040218</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">-2.68194958e+00 -1.51039161e+00 -1.43324592e+00</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="57">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="57">16 16 8 8 8 8 7 7 7 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.061293775 -0.061480309 -0.062288636</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.018973603 0.061283355 -0.052843661</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.033092563 0.018717272 -0.058548870</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003643707 0.042580391 0.049201605</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.040899539 0.169237977 -0.053589895</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.073896335 -0.071759228 0.148383795</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.019419673 0.039238987 -0.006324367</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001072277 -0.007034550 -0.006898421</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.022797628 -0.035210419 0.028886404</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.025292643 -0.030395208 0.023090103</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.028537903 0.031707141 -0.028064469</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000824919 0.010437190 -0.000262292</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002027078 -0.002909759 -0.000887101</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004031893 -0.005435464 -0.000211864</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003800545 -0.006528133 0.000299884</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.024591399 -0.030521684 0.021723413</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.014837534 -0.036109836 -0.007510652</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000618360 -0.007179090 -0.011782573</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005312805 -0.001444817 0.012358830</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006663641 0.005785377 0.003325153</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006742601 -0.010174683 0.003441154</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005262257 -0.011257236 -0.001879800</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003910623 0.000815178 0.000160912</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009798552 -0.011626766 -0.012224930</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000476005 0.007744221 0.010053031</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.051517486 0.005940950 -0.007019359</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.024063347 0.006004407 0.009653988</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.037855415 0.001125013 -0.002150458</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001907050 0.004274028 0.004918725</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004128796 -0.027310417 0.023196991</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002605690 0.005425635 -0.006260349</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010328601 -0.017065641 0.012808597</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000230827 -0.003667069 0.003563683</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002217615 -0.005899344 -0.004399058</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005320304 -0.026804223 -0.034180326</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.044554906 -0.002185790 0.005039833</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000968841 0.000755593 -0.005913470</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002504567 0.003436613 0.003004627</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002663808 0.009986179 0.002171787</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000622637 0.000467437 0.009051801</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004597333 -0.000711199 -0.006422284</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002541527 -0.000009832 -0.007162118</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000767626 0.003197275 0.006809690</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001977900 -0.005079383 -0.001832603</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003098154 -0.004100902 0.002601420</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001586414 -0.003206465 -0.004539049</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004084344 0.003230061 0.001853499</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004097962 0.001475540 0.003658300</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006162891 0.004639540 -0.001702022</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006197752 -0.000999181 0.003007605</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004112827 -0.002430516 0.002402461</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006870087 -0.004236786 0.002041629</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003971106 -0.000781992 -0.003139785</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007292293 -0.000337605 -0.004242781</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005389386 0.001191765 0.000681971</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001459344 -0.005222469 0.000081476</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002227085 0.000418868 -0.005191175</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.169237977</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.026451905</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-2333.76218878412</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2333.76220315863</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000014374502</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2333.76220047854</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000002680085</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2333.76220345316</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002974616</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2333.76220349216</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000039001</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2333.76220351638</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000024219</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2333.76220351925</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002879</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2333.76220351927</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000012</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2333.76220351923</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000036</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2333.76220351931</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000075</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">-2333.76220352</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">10</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">2.324445918731e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.256598489192e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">4.362051924425e+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=      548688 IEndB=      548688 NGot=  2818572288 MDV=  2818215383</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  2818215383 LenY=  2818040218</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
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                     <array dataType="xsd:string" dictRef="x:label" size="418">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
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                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">2.324445918731D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT18285.800S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Tue Aug  8 20:16:34 2017</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.grossorbpop">
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                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.grossorbpop">
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                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
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                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="57">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="57">S S O O O O N N N 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 H H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="57">0.916786 0.285133 -0.242061 -0.186851 -0.552964 -0.550848 -0.233705 -0.428249 0.044093 -0.024810 -0.054786 -0.444697 -0.336812 0.185889 0.187588 0.139005 0.089537 -0.346559 -0.347659 0.496323 -0.206312 -0.205754 -0.634164 0.454314 -0.351910 -0.116260 -0.088146 -0.348340 -0.271217 0.368276 -0.287483 -0.237199 -0.305553 -0.792944 -0.741848 -0.386044 0.259184 0.256250 0.233075 0.243147 0.365304 0.273279 0.273895 0.245285 0.245294 0.242804 0.244112 0.278999 0.302543 0.286911 0.269312 0.253725 0.210004 0.248612 0.291827 0.266304 0.266368</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">-6.28580196e+00 3.99447118e-01 -1.60030419e+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">-15.9769 1.0153 -4.0676</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">16.5178</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-220.4722 -215.9508 -232.8516</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">45.4438 -56.3171 -1.0720</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">2.6193 7.1407 -9.7601 45.4438 -56.3171 -1.0720</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-1820.6309 35.8419 -84.5156 -259.1524 65.6571 -481.9134 -241.2783 0.6727 -50.6754 100.2768</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-65834.0369 -2471.5153 -1877.4710 6819.4338 -7703.8566 1083.8301 -110.4309 -605.1355 -140.5656 -11250.8230 -11867.7099 -756.2216 -262.2571 -127.0669 306.0217</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">-2333.7622035</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">3.719E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">3.036E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">1.9473975,5.3089615,-7.256359,33.7863369,-41.8703827,-0.7969912</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C25H21N5O4S2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-6.285802 0.3994471 -1.6003042</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="10.46870539"
                        y3="-0.60197637"
                        z3="0.96152547">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000082399 -0.000020033 0.000083803</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000084317 0.000045837 0.000013080</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000011332 0.000003771 -0.000000145</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000000640 -0.000011800 -0.000003106</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000003862 -0.000011827 -0.000018740</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000009951 0.000009473 -0.000000183</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000015842 0.000013009 0.000026424</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000030399 -0.000012242 0.000027942</array>
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               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">8-Aug-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">165</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C25H21N5O4S2)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="S"
                        id="a1"
                        x3="10.4687"
                        y3="-0.60198"
                        z3="0.96153"/>
                  <atom elementType="S"
                        id="a2"
                        x3="5.07822"
                        y3="1.29652"
                        z3="1.01098"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-5.98436"
                        y3="-0.53573"
                        z3="-1.61358"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-7.71053"
                        y3="2.27651"
                        z3="1.74219"/>
                  <atom elementType="O"
                        id="a5"
                        x3="10.56545"
                        y3="0.37062"
                        z3="2.27603"/>
                  <atom elementType="O"
                        id="a6"
                        x3="11.07231"
                        y3="-2.12373"
                        z3="0.94593"/>
                  <atom elementType="N"
                        id="a7"
                        x3="-6.62904"
                        y3="1.1185"
                        z3="-0.03523"/>
                  <atom elementType="N"
                        id="a8"
                        x3="-3.63367"
                        y3="1.05161"
                        z3="-0.88719"/>
                  <atom elementType="N"
                        id="a9"
                        x3="4.60006"
                        y3="-0.89478"
                        z3="-0.5236"/>
                  <atom elementType="N"
                        id="a10"
                        x3="1.84713"
                        y3="-0.21064"
                        z3="-0.73696"/>
                  <atom elementType="N"
                        id="a11"
                        x3="2.64647"
                        y3="0.54573"
                        z3="0.01307"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-5.78783"
                        y3="2.23275"
                        z3="-0.50511"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-4.29886"
                        y3="2.11601"
                        z3="-0.12587"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-7.75221"
                        y3="-0.91635"
                        z3="0.10308"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-8.26057"
                        y3="-0.07873"
                        z3="1.1278"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-6.70196"
                        y3="-0.16198"
                        z3="-0.64413"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-7.5608"
                        y3="1.2413"
                        z3="1.05208"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-8.22456"
                        y3="-2.22483"
                        z3="-0.07566"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-9.25897"
                        y3="-0.52203"
                        z3="2.0070"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-2.28342"
                        y3="0.77929"
                        z3="-0.81561"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-9.23668"
                        y3="-2.68227"
                        z3="0.80866"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-9.74516"
                        y3="-1.84475"
                        z3="1.83341"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-1.74621"
                        y3="-0.31236"
                        z3="-1.57364"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-0.38393"
                        y3="-0.6330"
                        z3="-1.54637"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-1.39537"
                        y3="1.56184"
                        z3="-0.00071"/>
                  <atom elementType="C"
                        id="a26"
                        x3="8.64541"
                        y3="-0.6968"
                        z3="0.45981"/>
                  <atom elementType="C"
                        id="a27"
                        x3="0.4991"
                        y3="0.16497"
                        z3="-0.72548"/>
                  <atom elementType="C"
                        id="a28"
                        x3="6.43911"
                        y3="0.19971"
                        z3="0.57995"/>
                  <atom elementType="C"
                        id="a29"
                        x3="-0.03754"
                        y3="1.25453"
                        z3="0.03528"/>
                  <atom elementType="C"
                        id="a30"
                        x3="5.9650"
                        y3="-0.89683"
                        z3="-0.23429"/>
                  <atom elementType="C"
                        id="a31"
                        x3="7.79492"
                        y3="0.30996"
                        z3="0.94171"/>
                  <atom elementType="C"
                        id="a32"
                        x3="8.23042"
                        y3="-1.80095"
                        z3="-0.31666"/>
                  <atom elementType="C"
                        id="a33"
                        x3="6.8730"
                        y3="-1.89809"
                        z3="-0.66999"/>
                  <atom elementType="C"
                        id="a34"
                        x3="0.15954"
                        y3="-1.78932"
                        z3="-2.35918"/>
                  <atom elementType="C"
                        id="a35"
                        x3="11.31705"
                        y3="0.33599"
                        z3="-0.4787"/>
                  <atom elementType="C"
                        id="a36"
                        x3="3.97671"
                        y3="0.14423"
                        z3="0.01904"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-5.89121"
                        y3="2.31217"
                        z3="-1.60325"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-6.20231"
                        y3="3.1454"
                        z3="-0.04304"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-3.82293"
                        y3="3.09428"
                        z3="-0.34421"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-4.20736"
                        y3="1.9458"
                        z3="0.9671"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-4.24101"
                        y3="0.42784"
                        z3="-1.43801"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-7.82392"
                        y3="-2.86381"
                        z3="-0.8685"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-9.64461"
                        y3="0.13202"
                        z3="2.79503"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-9.63136"
                        y3="-3.69782"
                        z3="0.70016"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-10.52483"
                        y3="-2.22651"
                        z3="2.50073"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-2.42738"
                        y3="-0.91004"
                        z3="-2.19152"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-1.7820"
                        y3="2.39388"
                        z3="0.59527"/>
                  <atom elementType="H"
                        id="a48"
                        x3="0.65694"
                        y3="1.83591"
                        z3="0.64992"/>
                  <atom elementType="H"
                        id="a49"
                        x3="8.18511"
                        y3="1.1032"
                        z3="1.5875"/>
                  <atom elementType="H"
                        id="a50"
                        x3="8.9543"
                        y3="-2.57223"
                        z3="-0.59912"/>
                  <atom elementType="H"
                        id="a51"
                        x3="6.49455"
                        y3="-2.73216"
                        z3="-1.26706"/>
                  <atom elementType="H"
                        id="a52"
                        x3="0.69763"
                        y3="-2.50582"
                        z3="-1.71524"/>
                  <atom elementType="H"
                        id="a53"
                        x3="-0.65143"
                        y3="-2.31708"
                        z3="-2.88942"/>
                  <atom elementType="H"
                        id="a54"
                        x3="0.8993"
                        y3="-1.43649"
                        z3="-3.09936"/>
                  <atom elementType="H"
                        id="a55"
                        x3="12.37552"
                        y3="0.39509"
                        z3="-0.18901"/>
                  <atom elementType="H"
                        id="a56"
                        x3="11.16707"
                        y3="-0.26548"
                        z3="-1.38557"/>
                  <atom elementType="H"
                        id="a57"
                        x3="10.84612"
                        y3="1.32653"
                        z3="-0.5390"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a35" order="S"/>
                  <bond atomRefs2="a1 a26" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a2 a36" order="S"/>
                  <bond atomRefs2="a2 a28" order="S"/>
                  <bond atomRefs2="a3 a16" order="S"/>
                  <bond atomRefs2="a4 a17" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a8 a41" order="S"/>
                  <bond atomRefs2="a9 a30" order="S"/>
                  <bond atomRefs2="a9 a36" order="S"/>
                  <bond atomRefs2="a10 a27" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a11 a36" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a37" order="S"/>
                  <bond atomRefs2="a12 a38" order="S"/>
                  <bond atomRefs2="a13 a40" order="S"/>
                  <bond atomRefs2="a13 a39" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a18 a21" order="S"/>
                  <bond atomRefs2="a18 a42" order="S"/>
                  <bond atomRefs2="a19 a22" order="S"/>
                  <bond atomRefs2="a19 a43" order="S"/>
                  <bond atomRefs2="a20 a25" order="S"/>
                  <bond atomRefs2="a20 a23" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a21 a44" order="S"/>
                  <bond atomRefs2="a22 a45" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a23 a46" order="S"/>
                  <bond atomRefs2="a24 a34" order="S"/>
                  <bond atomRefs2="a24 a27" order="S"/>
                  <bond atomRefs2="a25 a29" order="S"/>
                  <bond atomRefs2="a25 a47" order="S"/>
                  <bond atomRefs2="a26 a32" order="S"/>
                  <bond atomRefs2="a26 a31" order="S"/>
                  <bond atomRefs2="a27 a29" order="S"/>
                  <bond atomRefs2="a28 a30" order="S"/>
                  <bond atomRefs2="a28 a31" order="S"/>
                  <bond atomRefs2="a29 a48" order="S"/>
                  <bond atomRefs2="a30 a33" order="S"/>
                  <bond atomRefs2="a31 a49" order="S"/>
                  <bond atomRefs2="a32 a33" order="S"/>
                  <bond atomRefs2="a32 a50" order="S"/>
                  <bond atomRefs2="a33 a51" order="S"/>
                  <bond atomRefs2="a34 a54" order="S"/>
                  <bond atomRefs2="a34 a52" order="S"/>
                  <bond atomRefs2="a34 a53" order="S"/>
                  <bond atomRefs2="a35 a55" order="S"/>
                  <bond atomRefs2="a35 a56" order="S"/>
                  <bond atomRefs2="a35 a57" order="S"/>
               </bondArray>
               <formula concise="C 25 H 21 N 5 O 4 S 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">498.4285999999996</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/C25H21N5O4S2/c1-15-13-16(26-11-12-30-23(31)18-5-3-4-6-19(18)24(30)32)7-9-20(15)28-29-25-27-21-10-8-17(36(2,33)34)14-22(21)35-25/h3-10,13-14,26H,11-12H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:34,35,21,22,18,19,25,32,29,33,13,12,23,31,24,20,26,14,15,27,30,28,16,17,36,8,9,10,11,7,3,4,5,6,2,1/E:(3,4)(5,6)(18,19)(23,24)(31,32)(33,34)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,27.2,28.2,29.2,31.1,32.1,33.1,34.1/rA:57SSO1O1O1O1NNN2N2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCC3HHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s1;;;;;s10;s7;s8s12;;s14;s3s7s14;s4s7s15;s14;s15;s8;s18;s19s21;s20;s23;s20;s1;s10s24;s2;s25s27;s9s28;s26s28;s26;s30s32;s24;s1;s2s9s11;s12;s12;s13;s13;s8;s18;s19;s21;s22;s23;s25;s29;s31;s32;s33;s34;s34;s34;s35;s35;s35;/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-22315.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=000113252-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=8</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=21GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000113252</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="57">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="57">32 32 16 16 16 16 14 14 14 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="57">31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="57">0 0 0 0 0 0 2 2 2 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="57">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000194 0.000039 0.079725 0.022820</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">-1.175079e-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">3545.7247324794</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">418</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">972</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">418</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">135</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">135</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">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</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">C25H21N5O4S2</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S"
                                 id="a1"
                                 x3="-9.890343"
                                 y3="0.031176"
                                 z3="0.821173">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="-4.457121"
                                 y3="-1.672133"
                                 z3="0.328375">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="6.583151"
                                 y3="1.139633"
                                 z3="-1.354686">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="8.343823"
                                 y3="-2.593264"
                                 z3="0.906961">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-9.976375"
                                 y3="-1.324252"
                                 z3="1.736949">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-10.529636"
                                 y3="1.459937"
                                 z3="1.301014">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="7.251954"
                                 y3="-0.931974"
                                 z3="-0.403683">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="4.263977"
                                 y3="-0.643684"
                                 z3="-1.23521">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="-4.016577"
                                 y3="0.91305"
                                 z3="-0.384459">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a10"
                                 x3="-1.246336"
                                 y3="0.391552"
                                 z3="-0.766558">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a11"
                                 x3="-2.034558"
                                 y3="-0.58609"
                                 z3="-0.323281">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="6.441825"
                                 y3="-1.843049"
                                 z3="-1.230477">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="4.947005"
                                 y3="-1.887445"
                                 z3="-0.858938">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="8.325281"
                                 y3="0.962809"
                                 z3="0.420357">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="8.843683"
                                 y3="-0.157511"
                                 z3="1.117663">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="7.300257"
                                 y3="0.479167"
                                 z3="-0.552184">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="8.176105"
                                 y3="-1.39077"
                                 z3="0.596787">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="8.768173"
                                 y3="2.265262"
                                 z3="0.693573">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="9.823004"
                                 y3="-0.012051"
                                 z3="2.110691">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="2.907045"
                                 y3="-0.436569"
                                 z3="-1.099968">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="9.760823"
                                 y3="2.422614"
                                 z3="1.696344">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="10.279341"
                                 y3="1.302391"
                                 z3="2.393718">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="2.351281"
                                 y3="0.834255"
                                 z3="-1.461957">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="0.981596"
                                 y3="1.101421"
                                 z3="-1.352677">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="2.030161"
                                 y3="-1.462149"
                                 z3="-0.60566">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-8.065169"
                                 y3="0.322174"
                                 z3="0.40986">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="0.110041"
                                 y3="0.059414"
                                 z3="-0.857756">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-5.83949"
                                 y3="-0.52081"
                                 z3="0.262769">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="0.665158"
                                 y3="-1.210359"
                                 z3="-0.492502">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="-5.383847"
                                 y3="0.792721"
                                 z3="-0.133715">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="-7.195643"
                                 y3="-0.770918"
                                 z3="0.544771">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a32"
                                 x3="-7.669167"
                                 y3="1.629211"
                                 z3="0.050537">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a33"
                                 x3="-6.311162"
                                 y3="1.864187"
                                 z3="-0.227834">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a34"
                                 x3="0.418564"
                                 y3="2.451295"
                                 z3="-1.745002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a35"
                                 x3="-10.702666"
                                 y3="-0.391716"
                                 z3="-0.86257">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a36"
                                 x3="-3.373926"
                                 y3="-0.234979"
                                 z3="-0.206745">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="6.557369"
                                 y3="-1.551488"
                                 z3="-2.290928">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="6.873442"
                                 y3="-2.849181"
                                 z3="-1.090347">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="4.496449"
                                 y3="-2.746741"
                                 z3="-1.397263">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="4.841234"
                                 y3="-2.091441"
                                 z3="0.226932">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="4.86153"
                                 y3="0.139091"
                                 z3="-1.537773">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="8.359981"
                                 y3="3.123335"
                                 z3="0.150916">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="10.216596"
                                 y3="-0.883038"
                                 z3="2.643557">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="10.132342"
                                 y3="3.423994"
                                 z3="1.937372">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="11.04345"
                                 y3="1.455929"
                                 z3="3.162813">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="3.023889"
                                 y3="1.616107"
                                 z3="-1.835191">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="2.43077"
                                 y3="-2.437237"
                                 z3="-0.312952">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-0.021103"
                                 y3="-1.976017"
                                 z3="-0.117142">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-7.572994"
                                 y3="-1.74088"
                                 z3="0.884341">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-8.408417"
                                 y3="2.436453"
                                 z3="0.027768">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-5.946979"
                                 y3="2.856254"
                                 z3="-0.508108">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-0.142367"
                                 y3="2.902965"
                                 z3="-0.908985">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="1.221753"
                                 y3="3.140619"
                                 z3="-2.056584">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="-0.305648"
                                 y3="2.349989"
                                 z3="-2.572563">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="-11.762113"
                                 y3="-0.563953"
                                 z3="-0.626615">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="-10.558464"
                                 y3="0.479422"
                                 z3="-1.516021">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a57"
                                 x3="-10.20787"
                                 y3="-1.296847"
                                 z3="-1.240064">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a35" order="S"/>
                           <bond atomRefs2="a1 a26" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a2 a36" order="S"/>
                           <bond atomRefs2="a2 a28" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a8 a41" order="S"/>
                           <bond atomRefs2="a9 a30" order="S"/>
                           <bond atomRefs2="a9 a36" order="S"/>
                           <bond atomRefs2="a10 a27" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a11 a36" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a37" order="S"/>
                           <bond atomRefs2="a12 a38" order="S"/>
                           <bond atomRefs2="a13 a40" order="S"/>
                           <bond atomRefs2="a13 a39" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a18 a21" order="S"/>
                           <bond atomRefs2="a18 a42" order="S"/>
                           <bond atomRefs2="a19 a22" order="S"/>
                           <bond atomRefs2="a19 a43" order="S"/>
                           <bond atomRefs2="a20 a25" order="S"/>
                           <bond atomRefs2="a20 a23" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a21 a44" order="S"/>
                           <bond atomRefs2="a22 a45" order="S"/>
                           <bond atomRefs2="a23 a24" order="S"/>
                           <bond atomRefs2="a23 a46" order="S"/>
                           <bond atomRefs2="a24 a34" order="S"/>
                           <bond atomRefs2="a24 a27" order="S"/>
                           <bond atomRefs2="a25 a29" order="S"/>
                           <bond atomRefs2="a25 a47" order="S"/>
                           <bond atomRefs2="a26 a32" order="S"/>
                           <bond atomRefs2="a26 a31" order="S"/>
                           <bond atomRefs2="a27 a29" order="S"/>
                           <bond atomRefs2="a28 a30" order="S"/>
                           <bond atomRefs2="a28 a31" order="S"/>
                           <bond atomRefs2="a29 a48" order="S"/>
                           <bond atomRefs2="a30 a33" order="S"/>
                           <bond atomRefs2="a31 a49" order="S"/>
                           <bond atomRefs2="a32 a33" order="S"/>
                           <bond atomRefs2="a32 a50" order="S"/>
                           <bond atomRefs2="a33 a51" order="S"/>
                           <bond atomRefs2="a34 a54" order="S"/>
                           <bond atomRefs2="a34 a52" order="S"/>
                           <bond atomRefs2="a34 a53" order="S"/>
                           <bond atomRefs2="a35 a55" order="S"/>
                           <bond atomRefs2="a35 a56" order="S"/>
                           <bond atomRefs2="a35 a57" order="S"/>
                        </bondArray>
                        <formula concise="C 25 H 21 N 5 O 4 S 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">498.4285999999996</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C25H21N5O4S2/c1-15-13-16(26-11-12-30-23(31)18-5-3-4-6-19(18)24(30)32)7-9-20(15)28-29-25-27-21-10-8-17(36(2,33)34)14-22(21)35-25/h3-10,13-14,26H,11-12H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:34,35,21,22,18,19,25,32,29,33,13,12,23,31,24,20,26,14,15,27,30,28,16,17,36,8,9,10,11,7,3,4,5,6,2,1/E:(3,4)(5,6)(18,19)(23,24)(31,32)(33,34)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,27.2,28.2,29.2,31.1,32.1,33.1,34.1/rA:57SSO1O1O1O1NNN2N2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCC3HHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s1;;;;;s10;s7;s8s12;;s14;s3s7s14;s4s7s15;s14;s15;s8;s18;s19s21;s20;s23;s20;s1;s10s24;s2;s25s27;s9s28;s26s28;s26;s30s32;s24;s1;s2s9s11;s12;s12;s13;s13;s8;s18;s19;s21;s22;s23;s25;s29;s31;s32;s33;s34;s34;s34;s35;s35;s35;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3357578 0.0198251 0.0195548</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= 35511 NPrTT= 181117 LenC2= 20590 LenP2D= 61453.</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= 418 RedAO= T EigKep= 4.00D-04 NBF= 418</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 418 1.00D-06 EigRej= -1.00D+00 NBFU= 418</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= 340 340 341 342 342 MxSgAt= 57 MxSgA2= 57.</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">-2332.82458215707</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2332.80369702537</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.020885131700</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2326.68043781653</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">6.123259208849</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2332.99714536116</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-6.316707544634</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2331.75123742472</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.245907936440</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2333.70684489860</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.955607473878</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2333.69438053945</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.012464359143</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2332.38803561987</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.306344919580</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2332.38811289355</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000077273673</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2325.02305778900</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">7.365055104552</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2315.53493445325</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">9.488123335748</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2331.32710997122</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-15.792175517969</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2325.91691565891</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">5.410194312301</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2333.23831582809</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-7.321400169175</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2333.53987938835</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.301563560264</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2333.72464030087</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.184760912518</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2333.74301891519</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.018378614321</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2333.75953604206</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.016517126868</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2333.76105002084</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001513978777</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2333.76198216477</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000932143935</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2333.76213730955</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000155144776</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2333.76216701840</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000029708850</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2333.76218478283</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000017764431</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2333.76218825736</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003474536</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2333.76219183591</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003578546</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2333.76220206704</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000010231134</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2333.76221007852</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000008011471</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2333.76221079289</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000714374</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2333.76221086660</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000073706</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2333.76221087900</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000012405</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2333.76221088076</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001754</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2333.76221088100</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000240</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2333.76221088092</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000075</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">-2333.76221088</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">33</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">2.324445902979e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.256598490068e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">4.362052054339e+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=      549372 IEndB=      549372 NGot=  2818572288 MDV=  2818214699</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  2818214699 LenY=  2818039534</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=    57.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     58 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=1111111</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= 2818571296 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= 470000000 NMat= 174 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= 174 NMatS0= 174 NMatT0= 0 NMatD0= 174 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 174 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">171 vectors produced by pass 0 Test12= 3.82D-14 1.00D-09 XBig12= 5.71D+03 6.96D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 171 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">171 vectors produced by pass 1 Test12= 3.82D-14 1.00D-09 XBig12= 1.92D+03 9.70D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">171 vectors produced by pass 2 Test12= 3.82D-14 1.00D-09 XBig12= 8.66D+00 2.13D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">171 vectors produced by pass 3 Test12= 3.82D-14 1.00D-09 XBig12= 8.02D-03 7.21D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">149 vectors produced by pass 4 Test12= 3.82D-14 1.00D-09 XBig12= 2.38D-06 1.24D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">31 vectors produced by pass 5 Test12= 3.82D-14 1.00D-09 XBig12= 3.17D-10 1.85D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 3.82D-14 1.00D-09 XBig12= 5.01D-14 2.71D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 7 Test12= 3.82D-14 1.00D-09 XBig12= 1.96D-16 1.11D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 7.11D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 869 with 174 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 523.16 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">983.284 -25.803 356.028 -13.575 -21.555 230.158</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">1901.370 -125.804 898.391 -86.385 -114.112 460.555</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">PT9061.900S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Tue Aug  8 20:35:41 2017</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="135">-88.28208 -88.11898 -18.80398 -18.80050 -18.74785 -18.74780 -14.08871 -14.04170 -14.03849 -14.03141 -14.00938 -10.06031 -10.05688 -9.98983 -9.98133 -9.97440 -9.97095 -9.96748 -9.96691 -9.96128 -9.96089 -9.95870 -9.95840 -9.95799 -9.95556 -9.95369 -9.94085 -9.93701 -9.93456 -9.93190 -9.92954 -9.92497 -9.91967 -9.91918 -9.91316 -9.88811 -7.87420 -7.72007 -5.89394 -5.89217 -5.89137 -5.74169 -5.73788 -5.73137 -1.01887 -1.00103 -0.95304 -0.94146 -0.91840 -0.88950 -0.88711 -0.86129 -0.83494 -0.80072 -0.79106 -0.76908 -0.74479 -0.73498 -0.73354 -0.71726 -0.70983 -0.70865 -0.68831 -0.67382 -0.65568 -0.64736 -0.62975 -0.62213 -0.60582 -0.59365 -0.58909 -0.57475 -0.55632 -0.54630 -0.54103 -0.53324 -0.51231 -0.50122 -0.49453 -0.49066 -0.48176 -0.46826 -0.46288 -0.46124 -0.45274 -0.44822 -0.44140 -0.43592 -0.42445 -0.42144 -0.41680 -0.41518 -0.41265 -0.40941 -0.40403 -0.40146 -0.39869 -0.39723 -0.39548 -0.38962 -0.38737 -0.38288 -0.37839 -0.37535 -0.37350 -0.36806 -0.36430 -0.36270 -0.36194 -0.36150 -0.35719 -0.35346 -0.33711 -0.33213 -0.31675 -0.31450 -0.31187 -0.30606 -0.28549 -0.27973 -0.27802 -0.27790 -0.27313 -0.26861 -0.25699 -0.23808 -0.23612 -0.23136 -0.23053 -0.22627 -0.22251 -0.22083 -0.21892 -0.18728 -0.17986</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="283">-0.15152 -0.12612 -0.10280 -0.06749 -0.05987 -0.05406 -0.04650 -0.04433 -0.02199 -0.02011 -0.01636 -0.00271 0.00233 0.01968 0.02113 0.05084 0.05477 0.05913 0.06761 0.07211 0.07484 0.07746 0.08703 0.08871 0.09057 0.09295 0.09986 0.10147 0.10677 0.10721 0.11064 0.11292 0.11695 0.13063 0.13680 0.13705 0.14053 0.14361 0.14703 0.15032 0.15551 0.16297 0.16522 0.16586 0.17247 0.17371 0.17563 0.17847 0.18074 0.19097 0.19227 0.19994 0.20041 0.20447 0.20766 0.21555 0.21587 0.22752 0.22974 0.23193 0.23457 0.23920 0.24348 0.24589 0.24886 0.25132 0.25238 0.25532 0.26446 0.26559 0.27070 0.27217 0.28168 0.28584 0.28918 0.29322 0.29870 0.30107 0.30529 0.30729 0.31157 0.31493 0.31895 0.32170 0.32476 0.32879 0.33077 0.33279 0.33601 0.33871 0.34340 0.34481 0.34670 0.35401 0.35537 0.35845 0.36636 0.36853 0.37108 0.37460 0.37807 0.38114 0.38660 0.39011 0.39426 0.39762 0.40135 0.40236 0.40642 0.40697 0.40909 0.41339 0.41465 0.41798 0.42348 0.42612 0.43108 0.43364 0.43907 0.44457 0.45020 0.45320 0.45670 0.46654 0.47128 0.47534 0.48435 0.49337 0.49873 0.50191 0.50542 0.51166 0.51789 0.52803 0.53544 0.54208 0.55503 0.56820 0.57220 0.57495 0.58376 0.58635 0.59106 0.59405 0.60191 0.61469 0.61778 0.62126 0.62497 0.63207 0.63435 0.63901 0.64307 0.64404 0.64688 0.66104 0.67084 0.67299 0.68046 0.68343 0.69560 0.70408 0.71741 0.72153 0.72691 0.73326 0.74066 0.74507 0.77021 0.77314 0.77901 0.78711 0.79003 0.80006 0.81384 0.81555 0.83110 0.85128 0.85706 0.87379 0.87867 0.88255 0.88806 0.89609 0.89791 0.90729 0.92092 0.92800 0.93931 0.94816 0.95249 0.96097 0.96579 0.97241 0.98643 0.99654 0.99815 1.01172 1.01222 1.01778 1.02713 1.03677 1.04708 1.05060 1.05899 1.07345 1.08373 1.08733 1.09289 1.09498 1.09802 1.11207 1.12537 1.12788 1.13545 1.14010 1.16733 1.17796 1.18273 1.20183 1.22142 1.24080 1.26934 1.29946 1.30496 1.31430 1.33633 1.39542 1.40061 1.41601 1.41886 1.43655 1.45724 1.46825 1.50693 1.51763 1.56252 1.64451 1.69868 5.06705 5.08795 5.10278 5.12011 5.12580 5.21427 7.37381 7.50225 22.21991 22.27352 22.29134 22.44062 22.45947 22.49048 22.50883 22.51532 22.53564 22.53718 22.54171 22.54930 22.56596 22.56814 22.58580 22.62751 22.64002 22.64310 22.64626 22.65359 22.69407 22.72347 22.74378 22.76380 22.77415 31.45683 31.46973 31.52886 31.54139 31.58270 41.43093 41.45220 41.49936 41.52121 191.61705 191.77665</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="57">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="57">S S O O O O N N N 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 H H H H H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="57">0.916681 0.285122 -0.242049 -0.186770 -0.552935 -0.550824 -0.233694 -0.428226 0.044056 -0.024812 -0.054773 -0.444764 -0.336764 0.185748 0.187528 0.139077 0.089454 -0.346485 -0.347508 0.496219 -0.206339 -0.205778 -0.634306 0.454477 -0.351726 -0.116279 -0.088151 -0.348309 -0.271354 0.368251 -0.287445 -0.237165 -0.305513 -0.792977 -0.741857 -0.386058 0.259184 0.256265 0.233083 0.243156 0.365299 0.273253 0.273835 0.245294 0.245307 0.242826 0.244091 0.279034 0.302555 0.286885 0.269292 0.253725 0.210009 0.248612 0.291841 0.266320 0.266382</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="36">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="36">S S O O O O N N N 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</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="36">0.916681 0.285122 -0.242049 -0.186770 -0.552935 -0.550824 -0.233694 -0.062927 0.044056 -0.024812 -0.054773 0.070685 0.139475 0.185748 0.187528 0.139077 0.089454 -0.073232 -0.073673 0.496219 0.038955 0.039529 -0.391480 0.454477 -0.107635 -0.116279 -0.088151 -0.348309 0.007681 0.368251 0.015110 0.049720 -0.036221 -0.080631 0.082686 -0.386058</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">6.30811151e+00 2.75207953e-01 -1.53679396e+00</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">9.83284486e+02 -2.58029595e+01 3.56028259e+02 -1.35754862e+01 -2.15551527e+01 2.30157843e+02</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-0.0013 0.0012 0.0019 0.5151 2.4104 6.4262 7.3619 11.4700 18.0420</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="165">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="165">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="165">7.2989 11.0715 18.0384 21.8890 32.0153 39.0011 42.9470 51.2896 79.1299 85.8317 91.1267 94.1980 111.4380 114.9890 139.0478 146.1156 155.1927 163.1943 169.1394 181.6663 191.3455 195.4762 196.7545 214.0215 232.2298 235.6230 241.1124 252.0216 252.6592 288.6815 303.3685 319.8967 328.5416 342.0109 354.4573 382.8094 391.9922 398.3057 404.5356 420.9107 423.1394 442.5577 455.2526 461.7341 480.6749 500.6833 516.9440 523.3885 534.6922 552.6486 574.9967 582.8130 584.8552 597.7377 612.0269 619.7716 636.8653 656.7171 678.0129 685.5166 690.4698 705.5079 717.6595 719.4726 744.7155 747.1609 752.7658 785.5324 786.0807 797.9101 818.2892 826.2190 834.7340 840.5177 873.6250 885.4709 886.0991 888.8384 899.0109 909.3338 912.2252 940.5784 968.7615 969.8882 977.7737 987.5225 997.0019 1005.2627 1007.1864 1010.1758 1019.5578 1027.9090 1032.0718 1042.3149 1046.3548 1064.2840 1073.2692 1100.8325 1120.4228 1128.4380 1159.2690 1170.9052 1173.2034 1183.8059 1204.6067 1228.4717 1237.0653 1240.7581 1272.0913 1284.4885 1286.2331 1297.2260 1301.9047 1312.1415 1335.7767 1347.0537 1360.3029 1362.0167 1379.9136 1380.2843 1395.0739 1400.7804 1407.4272 1418.6495 1419.1895 1421.2380 1440.4581 1447.5379 1452.7858 1454.4970 1454.7038 1456.8789 1480.2204 1487.8109 1500.8893 1529.7697 1548.5359 1562.5126 1590.7884 1614.9080 1616.9374 1622.2945 1631.3107 1676.5086 2953.9933 2995.2294 2997.2602 3018.9755 3029.3814 3081.6244 3085.9371 3097.1989 3125.6354 3144.8696 3147.4550 3152.5240 3154.1741 3157.1405 3167.9785 3168.6380 3178.2212 3178.8749 3179.1924 3183.3180 3392.2507</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="165">7.1472 6.0507 7.4845 8.1889 5.4253 6.4118 6.7377 5.7720 5.8362 2.9070 1.9219 2.7230 5.6400 5.5279 4.9472 4.0612 1.1409 3.9711 8.4469 5.7106 5.0660 5.6550 5.5931 5.0873 4.7227 4.1038 5.8574 7.6335 6.7872 5.8040 3.5475 8.4723 3.6281 5.9316 5.7967 7.2141 7.2829 5.9766 3.4114 7.0769 4.2423 3.3187 4.7431 3.1586 5.9358 7.9064 4.0813 7.2221 5.7345 5.3555 4.6052 4.2417 7.9150 4.7047 6.6711 5.5376 7.6998 3.8263 4.2888 1.5537 4.9460 8.0276 6.8356 2.5269 4.2178 4.1356 3.3689 5.2949 12.1417 1.6640 3.5109 1.5285 5.6780 1.5281 1.5319 3.1581 3.3771 3.9354 1.4037 1.3932 7.6021 2.8876 1.3516 1.3284 1.4117 1.3528 2.1191 2.2498 1.8369 1.3556 5.4697 2.0823 2.3732 2.3545 1.5807 7.2904 2.6863 2.6502 1.6449 1.6370 2.3142 1.2024 1.9911 2.1495 2.7146 2.3892 1.1994 1.7488 1.5925 3.2521 1.4989 5.8926 1.1420 1.4980 5.1415 1.5597 3.2942 2.8778 1.9092 1.4725 4.3689 1.2341 1.0546 5.4150 4.8371 1.0599 1.8875 1.2673 1.0495 4.1204 2.4644 2.1711 1.1519 1.5593 3.1294 4.3872 7.1006 2.3261 7.6748 7.6027 7.3694 7.4198 6.4930 11.4443 1.0586 1.0363 1.0955 1.0689 1.0246 1.0963 1.1024 1.1010 1.0915 1.0868 1.0870 1.0894 1.0928 1.0908 1.0958 1.0964 1.1006 1.0974 1.1060 1.1078 1.0808</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="165">0.0002 0.0004 0.0014 0.0023 0.0033 0.0057 0.0073 0.0089 0.0215 0.0126 0.0094 0.0142 0.0413 0.0431 0.0564 0.0511 0.0162 0.0623 0.1424 0.1110 0.1093 0.1273 0.1276 0.1373 0.1501 0.1342 0.2006 0.2857 0.2553 0.2850 0.1924 0.5108 0.2307 0.4088 0.4291 0.6229 0.6593 0.5587 0.3289 0.7387 0.4475 0.3830 0.5792 0.3968 0.8080 1.1678 0.6426 1.1656 0.9659 0.9637 0.8971 0.8489 1.5951 0.9904 1.4723 1.2532 1.8400 0.9723 1.1616 0.4302 1.3893 2.3542 2.0743 0.7707 1.3782 1.3602 1.1247 1.9250 4.4204 0.6242 1.3851 0.6147 2.3310 0.6361 0.6889 1.4589 1.5623 1.8319 0.6684 0.6788 3.7273 1.5052 0.7474 0.7362 0.7952 0.7773 1.2410 1.3395 1.0979 0.8150 3.3499 1.2963 1.4894 1.5071 1.0197 4.8654 1.8231 1.8922 1.2166 1.2282 1.8324 0.9713 1.6147 1.7748 2.3209 2.1244 1.0814 1.5862 1.5184 3.1614 1.4610 5.8423 1.1404 1.5196 5.4051 1.6675 3.5915 3.1454 2.1419 1.6529 5.0097 1.4267 1.2308 6.4210 5.7401 1.2614 2.3074 1.5646 1.3051 5.1358 3.0727 2.7150 1.4870 2.0337 4.1534 6.0491 10.0320 3.3460 11.4431 11.6819 11.3519 11.5053 10.1805 18.9518 5.4426 5.4778 5.7985 5.7400 5.5401 6.1340 6.1854 6.2229 6.2827 6.3329 6.3446 6.3791 6.4054 6.4059 6.4797 6.4860 6.5498 6.5340 6.5863 6.6138 7.3279</array>
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