<?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-KIMIK2028</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000286408</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">27-Mar-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Cl"
                        id="a1"
                        x3="1.67187"
                        y3="1.41684"
                        z3="2.05449"/>
                  <atom elementType="S"
                        id="a2"
                        x3="-5.61606"
                        y3="-1.35287"
                        z3="0.72557"/>
                  <atom elementType="F"
                        id="a3"
                        x3="-11.08311"
                        y3="2.01683"
                        z3="-0.66563"/>
                  <atom elementType="O"
                        id="a4"
                        x3="0.87114"
                        y3="-0.4936"
                        z3="0.18233"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-6.08103"
                        y3="-0.11203"
                        z3="-0.36902"/>
                  <atom elementType="O"
                        id="a6"
                        x3="-6.28314"
                        y3="-2.5410"
                        z3="0.27826"/>
                  <atom elementType="O"
                        id="a7"
                        x3="-5.84676"
                        y3="-0.82432"
                        z3="2.04318"/>
                  <atom elementType="N"
                        id="a8"
                        x3="6.36983"
                        y3="0.53581"
                        z3="0.14217"/>
                  <atom elementType="N"
                        id="a9"
                        x3="8.6893"
                        y3="-0.03936"
                        z3="0.88471"/>
                  <atom elementType="N"
                        id="a10"
                        x3="8.28578"
                        y3="1.50766"
                        z3="-0.96985"/>
                  <atom elementType="N"
                        id="a11"
                        x3="6.15128"
                        y3="1.81071"
                        z3="-1.91219"/>
                  <atom elementType="N"
                        id="a12"
                        x3="10.47791"
                        y3="1.10827"
                        z3="-0.14532"/>
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                        x3="7.26355"
                        y3="-0.21845"
                        z3="1.16803"/>
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                        x3="6.93883"
                        y3="-1.71638"
                        z3="1.09184"/>
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                        z3="2.55099"/>
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                        x3="4.95758"
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                        z3="0.10588"/>
                  <atom elementType="C"
                        id="a17"
                        x3="6.96715"
                        y3="1.28601"
                        z3="-0.8853"/>
                  <atom elementType="C"
                        id="a18"
                        x3="9.11206"
                        y3="0.80744"
                        z3="-0.03926"/>
                  <atom elementType="C"
                        id="a19"
                        x3="4.10155"
                        y3="0.91555"
                        z3="1.00023"/>
                  <atom elementType="C"
                        id="a20"
                        x3="4.44576"
                        y3="-0.69914"
                        z3="-0.80279"/>
                  <atom elementType="C"
                        id="a21"
                        x3="2.22902"
                        y3="-0.32939"
                        z3="0.07028"/>
                  <atom elementType="C"
                        id="a22"
                        x3="2.74374"
                        y3="0.62435"
                        z3="0.98063"/>
                  <atom elementType="C"
                        id="a23"
                        x3="3.07877"
                        y3="-0.9886"
                        z3="-0.82485"/>
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                        y3="-1.46885"
                        z3="-0.69081"/>
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                        x3="-1.23198"
                        y3="-1.42224"
                        z3="-0.31471"/>
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                        x3="-3.94762"
                        y3="-1.38009"
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                        x3="-2.12598"
                        y3="-2.26582"
                        z3="-0.99566"/>
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                        y3="-0.56257"
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                        x3="-3.4818"
                        y3="-2.24073"
                        z3="-0.66918"/>
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                        x3="-3.05449"
                        y3="-0.54203"
                        z3="1.01166"/>
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                        id="a31"
                        x3="-7.36945"
                        y3="0.37414"
                        z3="-0.37843"/>
                  <atom elementType="C"
                        id="a32"
                        x3="-8.06233"
                        y3="0.68333"
                        z3="0.80133"/>
                  <atom elementType="C"
                        id="a33"
                        x3="-7.90781"
                        y3="0.61333"
                        z3="-1.65518"/>
                  <atom elementType="C"
                        id="a34"
                        x3="-9.33716"
                        y3="1.24282"
                        z3="0.70238"/>
                  <atom elementType="C"
                        id="a35"
                        x3="-9.17782"
                        y3="1.17959"
                        z3="-1.75491"/>
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                        id="a36"
                        x3="-9.86428"
                        y3="1.47847"
                        z3="-0.57184"/>
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                        id="a37"
                        x3="7.61853"
                        y3="-2.27394"
                        z3="1.75444"/>
                  <atom elementType="H"
                        id="a38"
                        x3="5.91424"
                        y3="-1.93991"
                        z3="1.40111"/>
                  <atom elementType="H"
                        id="a39"
                        x3="7.09404"
                        y3="-2.11702"
                        z3="0.08392"/>
                  <atom elementType="H"
                        id="a40"
                        x3="7.66002"
                        y3="-0.02488"
                        z3="3.29051"/>
                  <atom elementType="H"
                        id="a41"
                        x3="7.05515"
                        y3="1.45907"
                        z3="2.56614"/>
                  <atom elementType="H"
                        id="a42"
                        x3="5.93928"
                        y3="0.11409"
                        z3="2.89311"/>
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                        id="a43"
                        x3="4.50169"
                        y3="1.65404"
                        z3="1.70019"/>
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                        id="a44"
                        x3="5.11998"
                        y3="-1.20307"
                        z3="-1.49948"/>
                  <atom elementType="H"
                        id="a45"
                        x3="2.69872"
                        y3="-1.71913"
                        z3="-1.53361"/>
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                        id="a46"
                        x3="6.6179"
                        y3="2.47074"
                        z3="-2.5328"/>
                  <atom elementType="H"
                        id="a47"
                        x3="5.21364"
                        y3="2.09798"
                        z3="-1.66187"/>
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                        id="a48"
                        x3="0.38842"
                        y3="-1.16392"
                        z3="-1.74271"/>
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                        x3="0.66832"
                        y3="-2.46524"
                        z3="-0.49808"/>
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                        x3="10.79405"
                        y3="1.49006"
                        z3="-1.02655"/>
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                        id="a51"
                        x3="11.11899"
                        y3="0.46285"
                        z3="0.29718"/>
                  <atom elementType="H"
                        id="a52"
                        x3="-1.7702"
                        y3="-2.93778"
                        z3="-1.7753"/>
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                        id="a53"
                        x3="-0.98908"
                        y3="0.08983"
                        z3="1.21647"/>
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                        id="a54"
                        x3="-4.18073"
                        y3="-2.9021"
                        z3="-1.19613"/>
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                        id="a55"
                        x3="-3.41523"
                        y3="0.1285"
                        z3="1.80147"/>
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                        id="a56"
                        x3="-7.61522"
                        y3="0.49704"
                        z3="1.78428"/>
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                        id="a57"
                        x3="-7.32789"
                        y3="0.35946"
                        z3="-2.54065"/>
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                        id="a58"
                        x3="-9.90179"
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                        z3="1.60173"/>
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                        id="a59"
                        x3="-9.6216"
                        y3="1.37893"
                        z3="-2.72994"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a22" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a26" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a3 a36" order="S"/>
                  <bond atomRefs2="a4 a24" order="S"/>
                  <bond atomRefs2="a4 a21" order="S"/>
                  <bond atomRefs2="a5 a31" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a10 a18" order="S"/>
                  <bond atomRefs2="a10 a17" order="S"/>
                  <bond atomRefs2="a11 a17" order="S"/>
                  <bond atomRefs2="a11 a46" order="S"/>
                  <bond atomRefs2="a11 a47" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a12 a51" order="S"/>
                  <bond atomRefs2="a12 a50" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a37" order="S"/>
                  <bond atomRefs2="a14 a39" order="S"/>
                  <bond atomRefs2="a14 a38" order="S"/>
                  <bond atomRefs2="a15 a40" order="S"/>
                  <bond atomRefs2="a15 a41" order="S"/>
                  <bond atomRefs2="a15 a42" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a19 a22" order="S"/>
                  <bond atomRefs2="a19 a43" order="S"/>
                  <bond atomRefs2="a20 a23" order="S"/>
                  <bond atomRefs2="a20 a44" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a23 a45" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a24 a49" order="S"/>
                  <bond atomRefs2="a24 a48" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a25 a28" order="S"/>
                  <bond atomRefs2="a26 a29" order="S"/>
                  <bond atomRefs2="a26 a30" order="S"/>
                  <bond atomRefs2="a27 a29" order="S"/>
                  <bond atomRefs2="a27 a52" order="S"/>
                  <bond atomRefs2="a28 a30" order="S"/>
                  <bond atomRefs2="a28 a53" order="S"/>
                  <bond atomRefs2="a29 a54" order="S"/>
                  <bond atomRefs2="a30 a55" order="S"/>
                  <bond atomRefs2="a31 a33" order="S"/>
                  <bond atomRefs2="a31 a32" order="S"/>
                  <bond atomRefs2="a32 a34" order="S"/>
                  <bond atomRefs2="a32 a56" order="S"/>
                  <bond atomRefs2="a33 a35" order="S"/>
                  <bond atomRefs2="a33 a57" order="S"/>
                  <bond atomRefs2="a34 a36" order="S"/>
                  <bond atomRefs2="a34 a58" order="S"/>
                  <bond atomRefs2="a35 a36" order="S"/>
                  <bond atomRefs2="a35 a59" order="S"/>
               </bondArray>
               <formula concise="C24H23ClFN5O4S"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">508.80430319999965</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/C24H23ClFN5O4S/c1-24(2)30-22(27)29-23(28)31(24)17-7-12-21(20(25)13-17)34-14-15-3-10-19(11-4-15)36(32,33)35-18-8-5-16(26)6-9-18/h3-13H,14,27-28H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,15,27,28,34,35,20,32,33,29,30,23,19,24,25,36,16,31,26,22,21,18,17,13,1,3,12,11,10,9,8,6,7,4,5,2/E:(1,2)(3,4)(5,6)(8,9)(10,11)(32,33)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,29.2,30.2,32.1,33.1/rA:59ClSFOOO1O1NN2N2NNCCCC3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s2;s2;;;;;;s8s9;s13;s13;s8;s8s10s11;s9s10s12;s16;s16;s4;s1s19s21;s20s21;s4;s24;s2;s25;s25;s26s27;s26s28;s5;s31;s31;s32;s33;s3s34s35;s14;s14;s14;s15;s15;s15;s19;s20;s23;s11;s11;s24;s24;s12;s12;s27;s28;s29;s30;s32;s33;s34;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-6421.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=000286408.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000286408</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
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                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="59">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="59">35 32 19 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="59">34.9688527 31.9720718 18.9984033 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="59">3 0 1 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="59">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="62">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="62">1 2 2 2 2 3 4 4 5 8 8 8 9 9 10 10 11 11 11 12 12 12 13 13 14 14 14 15 15 15 16 16 19 19 20 20 21 21 23 24 24 24 25 25 26 26 27 27 28 28 29 30 31 31 32 32 33 33 34 34 35 35</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="62">22 5 6 7 26 36 21 24 31 13 16 17 13 18 17 18 17 46 47 18 50 51 14 15 37 38 39 40 41 42 19 20 22 43 23 44 22 23 45 25 48 49 27 28 29 30 29 52 30 53 54 55 32 33 34 56 35 57 36 58 36 59</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="62">1.7118 1.7187 1.4341 1.4383 1.7141 1.3357 1.3724 1.4596 1.3771 1.5556 1.443 1.4055 1.4646 1.3227 1.3398 1.4279 1.4126 1.0191 1.0121 1.4026 1.0111 1.0116 1.5346 1.5356 1.1009 1.0933 1.0957 1.1008 1.0963 1.0929 1.4095 1.4045 1.3888 1.0934 1.3975 1.0927 1.4154 1.3992 1.0865 1.5059 1.1073 1.1073 1.4052 1.4011 1.4011 1.4 1.3948 1.089 1.3962 1.0969 1.0971 1.0971 1.4027 1.4061 1.3957 1.0958 1.3941 1.0885 1.3989 1.0903 1.4001 1.0897</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="62">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 21 2 13 13 16 13 17 17 17 46 18 18 50 8 8 8 9 9 14 13 13 13 37 37 38 13 13 13 40 40 41 8 8 19 8 8 10 9 9 10 16 16 22 16 16 23 4 4 22 1 1 19 20 20 21 4 4 4 25 25 48 24 24 27 2 2 29 25 25 29 25 25 30 26 26 27 26 26 28 5 5 32 31 31 34 31 31 35 32 32 36 33 33 36 3 3 34</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="103">2 2 2 2 2 2 4 5 8 8 8 9 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 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 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 32 32 32 33 33 33 34 34 34 35 35 35 36 36 36</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="103">6 7 26 7 26 26 24 31 16 17 17 18 18 46 47 47 50 51 51 9 14 15 14 15 15 37 38 39 38 39 39 40 41 42 41 42 42 19 20 20 10 11 11 10 12 12 22 43 43 23 44 44 22 23 23 19 21 21 21 45 45 25 48 49 48 49 49 27 28 28 29 30 30 29 52 52 30 53 53 27 54 54 28 55 55 32 33 33 34 56 56 35 57 57 36 58 58 36 59 59 34 35 35</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="103">105.8809 105.9457 97.418 121.0359 111.6078 111.8088 117.9584 120.8193 118.6857 119.784 120.422 121.6383 116.568 114.7601 117.4325 113.0154 116.8323 116.5643 115.0885 111.864 108.5999 106.8398 108.405 109.2103 111.9558 109.5022 112.5696 111.877 107.7453 106.3213 108.5546 109.5222 111.8345 112.5621 106.335 107.7093 108.6082 118.7475 120.6276 120.625 123.5543 118.9632 117.4589 125.7485 120.0914 114.1442 118.9832 120.4553 120.5612 120.3589 119.7726 119.8677 112.8265 126.6368 120.5357 120.4155 119.1928 120.3916 119.1015 119.4544 121.4441 104.9553 108.6128 108.6738 111.7896 111.8072 110.7495 118.4326 121.2377 120.3297 119.8061 120.0429 120.1508 119.6172 120.631 119.7518 119.779 119.7221 120.499 120.1152 120.1481 119.7356 120.0079 120.3215 119.6695 122.2908 115.1173 122.4848 118.6803 121.0261 120.2928 118.8711 119.6687 121.4596 118.4415 120.3591 121.1993 118.2245 120.6189 121.1562 118.403 118.3009 123.2961</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="143">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="143">6 7 26 5 5 6 6 7 7 24 24 21 21 21 2 2 16 16 16 17 17 17 13 13 17 17 13 13 16 16 18 18 18 13 13 18 18 17 17 46 46 47 47 50 50 51 51 8 8 8 9 9 9 15 15 15 8 8 8 9 9 9 14 14 14 8 8 20 20 8 8 19 19 16 16 43 43 16 16 44 44 4 4 23 23 4 4 22 22 4 4 48 48 49 49 24 24 28 28 24 24 27 27 2 2 30 30 2 2 29 29 25 25 52 52 25 25 53 53 5 5 33 33 5 5 32 32 31 31 56 56 31 31 57 57 32 32 58 58 33 33 59 59</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="143">2 2 2 2 2 2 2 2 2 4 4 4 4 4 5 5 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 24 24 24 24 24 24 25 25 25 25 25 25 25 25 26 26 26 26 26 26 26 26 27 27 27 27 28 28 28 28 31 31 31 31 31 31 31 31 32 32 32 32 33 33 33 33 34 34 34 34 35 35 35 35</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="143">5 5 5 26 26 26 26 26 26 21 21 24 24 24 31 31 13 13 13 13 13 13 16 16 16 16 17 17 17 17 13 13 13 18 18 17 17 18 18 17 17 17 17 18 18 18 18 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 22 22 22 22 23 23 23 23 25 25 25 25 25 25 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 29 29 29 29 30 30 30 30 32 32 32 32 33 33 33 33 34 34 34 34 35 35 35 35 36 36 36 36 36 36 36 36</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="143">31 31 31 29 30 29 30 29 30 22 23 25 48 49 32 33 9 14 15 9 14 15 19 20 19 20 10 11 10 11 8 14 15 10 12 8 11 9 12 8 10 8 10 9 10 9 10 37 38 39 37 38 39 37 38 39 40 41 42 40 41 42 40 41 42 22 43 22 43 23 44 23 44 1 21 1 21 21 45 21 45 1 19 1 19 20 45 20 45 27 28 27 28 27 28 29 52 29 52 30 53 30 53 27 54 27 54 28 55 28 55 26 54 26 54 26 55 26 55 34 56 34 56 35 57 35 57 36 58 36 58 36 59 36 59 3 35 3 35 3 34 3 34</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="143">69.8136 -59.8867 -175.1537 -90.8982 88.9508 19.4898 -160.6613 158.584 -21.5671 -179.0245 1.3417 179.3028 -61.0025 59.557 44.638 -139.0388 167.2254 47.6221 -73.3106 -0.7941 -120.3974 118.6699 84.8856 -95.0673 -107.1736 72.8734 -6.8216 171.3629 -174.6302 3.5543 7.8233 127.5411 -110.2352 -8.3027 170.1645 7.2152 -170.9946 0.429 -178.1177 170.118 -11.587 33.6896 -148.0155 159.7214 -21.6418 18.0769 -163.2863 175.5552 -64.6195 57.944 53.8134 173.6387 -63.7979 -66.7196 53.1056 175.6691 -171.503 -53.8879 68.7084 -50.3386 67.2765 -170.1271 69.725 -172.6599 -50.0635 -179.2264 0.6071 0.7265 -179.44 179.4174 -0.9097 -0.5346 179.1383 179.7814 -0.3558 -0.0519 179.8109 -0.0361 -179.9789 -179.7087 0.3484 -0.0034 -179.8679 179.6556 -0.2089 -179.9861 -0.0444 0.4057 -179.6526 179.9664 -0.0803 62.4138 -117.6329 -62.3993 117.554 -179.8608 0.1107 0.1854 -179.8431 179.8557 -0.109 -0.1919 179.8435 179.8465 -0.5455 -0.0023 179.6057 -179.8523 0.5289 -0.0039 -179.6227 -0.0879 -179.6975 179.9403 0.3307 0.1006 179.7219 -179.935 -0.3137 176.4077 -3.2559 0.3547 -179.3089 -176.2889 3.4159 0.0264 179.7312 -0.401 179.7477 179.2651 -0.5862 -0.3414 179.8825 179.9593 0.1832 -179.8463 0.0861 0.0038 179.9362 -179.7742 0.2933 0.0007 -179.9318</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="143">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">318</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">354</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301.basis" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="ernie">
                     <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                     <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                     <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                  <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                  <module cmlx:templateRef="natoms">
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">59</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</scalar>
                     <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                     <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l302.basis" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 36585 NPrTT= 185959 LenC2= 22389 LenP2D= 66540.</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= 422 RedAO= T EigKep= 4.19D-04 NBF= 422</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 422 1.00D-06 EigRej= -1.00D+00 NBFU= 422</array>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Using GEDIIS/GDIIS optimizer.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.localminsaddle">
                     <scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">local minimum</scalar>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Step number 18 out of a maximum of 318</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="308">3.43291 3.84195 3.07366 3.07232 3.53724 2.65627 2.63516 2.76722 2.61449 2.93222 2.71518 2.63003 2.77561 2.50883 2.52803 2.67068 2.60947 1.92152 1.92003 2.61472 1.91851 1.91912 2.91043 2.93845 2.08283 2.08607 2.08455 2.08568 2.08762 2.08933 2.68920 2.67544 2.65024 2.06681 2.66498 2.06761 2.68318 2.67977 2.06667 2.86958 2.09857 2.09843 2.68081 2.67539 2.65483 2.65099 2.66365 2.07236 2.66977 2.06456 2.06755 2.06791 2.69463 2.69443 2.65907 2.06706 2.65898 2.06714 2.66321 2.06645 2.66344 2.06645 1.90257 1.89385 1.68089 2.10569 1.91316 1.91977 2.06246 2.00216 2.12088 2.03541 2.11881 2.04294 2.00775 2.03537 2.13440 2.11077 2.07467 2.08085 2.12642 1.92724 1.90704 1.88982 1.88915 1.91626 1.93455 1.87743 1.96008 1.92713 1.90126 1.88277 1.91310 1.90029 1.92613 1.94733 1.88741 1.89191 1.90946 2.10611 2.10176 2.07531 2.16004 2.06391 2.05890 2.22128 2.09018 1.97141 2.09324 2.09517 2.09478 2.10945 2.07414 2.09959 2.03551 2.18116 2.06651 2.08409 2.07878 2.12032 2.10146 2.08098 2.10075 1.88978 1.91618 1.91564 1.92643 1.92662 1.88932 2.06855 2.12023 2.09439 2.05693 2.06506 2.16119 2.10614 2.09856 2.07849 2.09855 2.08154 2.10310 2.04961 2.10765 2.12576 2.05646 2.10718 2.11939 2.09183 2.09046 2.10044 2.09372 2.07480 2.11464 2.09387 2.07470 2.11458 2.06239 2.12692 2.09386 2.06225 2.12718 2.09373 2.06517 2.06479 2.15322 1.18784 -1.13604 -3.11813 -1.58456 1.56074 0.38393 -2.75395 2.73792 -0.39996 -3.12523 0.01958 3.12335 -1.05557 1.01917 1.56317 -1.61058 2.68354 0.60757 -1.50117 -0.59257 -2.66854 1.50591 1.41866 -1.72157 -1.58200 1.56095 0.27465 -2.89511 -3.00129 0.11214 0.53086 2.61767 -1.55168 -0.16185 3.00876 0.12943 -2.98407 -0.20675 2.90749 -3.06839 0.04669 0.15077 -3.01733 3.04793 -0.06859 -0.04094 3.12572 3.09206 -1.09930 1.04171 0.99259 3.08441 -1.05777 -1.10988 0.98194 3.12295 -3.06480 -0.99577 1.13101 -0.95947 1.10956 -3.04684 1.12681 -3.08734 -0.96056 -3.12819 0.01411 0.01206 -3.12882 3.12893 -0.00822 -0.01133 3.13471 3.14138 -0.00278 -0.00092 3.13810 0.00121 -3.13690 3.13829 0.00018 -0.00689 3.13726 3.13170 -0.00733 -3.13677 0.00130 0.00809 -3.13702 3.13766 -0.01036 1.03978 -2.10824 -1.04820 2.08697 3.14128 -0.00087 0.00602 -3.13613 -3.14114 0.00203 -0.00607 3.13710 -3.13156 -0.00922 0.00611 3.12844 3.13144 0.00836 -0.00621 -3.12929 -0.00584 -3.12796 3.13631 0.01419 0.00600 3.12895 -3.13719 -0.01424 3.07695 -0.05826 -0.03231 3.11568 -3.07562 0.05768 0.03366 -3.11623 0.01419 -3.13362 -3.13394 0.00144 -0.01681 3.13200 3.13327 -0.00111 -3.14139 0.00257 0.00629 -3.13293 -3.14047 -0.00125 -0.00596 3.13327</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">0.000036 0.000006 0.004959 0.001004</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">-4.079510e-08</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="62">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="62">1 2 2 2 2 3 4 4 5 8 8 8 9 9 10 10 11 11 11 12 12 12 13 13 14 14 14 15 15 15 16 16 19 19 20 20 21 21 23 24 24 24 25 25 26 26 27 27 28 28 29 30 31 31 32 32 33 33 34 34 35 35</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="62">22 5 6 7 26 36 21 24 31 13 16 17 13 18 17 18 17 46 47 18 50 51 14 15 37 38 39 40 41 42 19 20 22 43 23 44 22 23 45 25 48 49 27 28 29 30 29 52 30 53 54 55 32 33 34 56 35 57 36 58 36 59</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="62">1.8166 2.033 1.6265 1.6258 1.8718 1.4056 1.3945 1.4644 1.3835 1.5517 1.4368 1.3917 1.4688 1.3276 1.3378 1.4133 1.3809 1.0168 1.016 1.3837 1.0152 1.0156 1.5401 1.555 1.1022 1.1039 1.1031 1.1037 1.1047 1.1056 1.4231 1.4158 1.4024 1.0937 1.4102 1.0941 1.4199 1.4181 1.0936 1.5185 1.1105 1.1104 1.4186 1.4158 1.4049 1.4029 1.4095 1.0966 1.4128 1.0925 1.0941 1.0943 1.4259 1.4258 1.4071 1.0938 1.4071 1.0939 1.4093 1.0935 1.4094 1.0935</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="62">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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 7 21 2 13 13 16 13 17 17 17 46 18 18 50 8 8 8 9 9 14 13 13 13 37 37 38 13 13 13 40 40 41 8 8 19 8 8 10 9 9 10 16 16 22 16 16 23 4 4 22 1 1 19 20 20 21 4 4 4 25 25 48 24 24 27 2 2 29 25 25 29 25 25 30 26 26 27 26 26 28 5 5 32 31 31 34 31 31 35 32 32 36 33 33 36 3 3 34</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="103">2 2 2 2 2 2 4 5 8 8 8 9 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 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 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 32 32 32 33 33 33 34 34 34 35 35 35 36 36 36</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="103">6 7 26 7 26 26 24 31 16 17 17 18 18 46 47 47 50 51 51 9 14 15 14 15 15 37 38 39 38 39 39 40 41 42 41 42 42 19 20 20 10 11 11 10 12 12 22 43 43 23 44 44 22 23 23 19 21 21 21 45 45 25 48 49 48 49 49 27 28 28 29 30 30 29 52 52 30 53 53 27 54 54 28 55 55 32 33 33 34 56 56 35 57 57 36 58 58 36 59 59 34 35 35</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="103">109.0245 108.4931 96.3168 120.6489 109.6087 109.9941 118.1696 114.7203 121.5207 116.618 121.3993 117.0481 115.0353 116.6153 122.2921 120.9399 118.8687 119.2227 121.8348 110.4214 109.2669 108.2765 108.241 109.7943 110.8425 107.5678 112.3033 110.4165 108.9352 107.8749 109.6134 108.8785 110.3588 111.5732 108.1412 108.3994 109.4035 120.6692 120.4241 118.9066 123.7611 118.2536 117.9665 127.269 119.7581 112.9548 119.9365 120.0419 120.0216 120.8608 118.8418 120.2969 116.625 124.9707 118.404 119.4114 119.1069 121.4816 120.4056 119.2313 120.3629 108.2766 109.7873 109.7592 110.3763 110.3882 108.2497 118.5188 121.4811 119.9991 117.8534 118.3205 123.8257 120.6734 120.2385 119.088 120.238 119.2631 120.4988 117.4348 120.7581 121.7976 117.827 120.7313 121.4329 119.8548 119.7741 120.3453 119.9618 118.8761 121.1611 119.9704 118.8729 121.1549 118.1679 121.8621 119.9691 118.16 121.8779 119.9608 118.3275 118.3049 123.3675</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="103">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="142">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="142">6 7 26 5 5 6 6 7 7 24 24 21 21 21 2 2 16 16 16 17 17 17 13 13 17 17 13 13 16 16 18 18 18 13 13 18 18 17 17 46 46 47 47 50 50 51 51 8 8 8 9 9 9 15 15 15 8 8 8 9 9 9 14 14 14 8 8 20 20 8 8 19 19 16 16 43 43 16 16 44 44 4 4 23 23 4 4 22 22 4 4 48 48 49 49 24 24 28 28 24 24 27 27 2 2 30 30 2 2 29 29 25 25 52 52 25 25 53 53 5 5 33 33 5 5 32 32 31 31 56 56 31 31 57 57 32 32 58 58 33 33 59</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="142">2 2 2 2 2 2 2 2 2 4 4 4 4 4 5 5 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 24 24 24 24 24 24 25 25 25 25 25 25 25 25 26 26 26 26 26 26 26 26 27 27 27 27 28 28 28 28 31 31 31 31 31 31 31 31 32 32 32 32 33 33 33 33 34 34 34 34 35 35 35</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="142">5 5 5 26 26 26 26 26 26 21 21 24 24 24 31 31 13 13 13 13 13 13 16 16 16 16 17 17 17 17 13 13 13 18 18 17 17 18 18 17 17 17 17 18 18 18 18 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 22 22 22 22 23 23 23 23 25 25 25 25 25 25 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 29 29 29 29 30 30 30 30 32 32 32 32 33 33 33 33 34 34 34 34 35 35 35 35 36 36 36 36 36 36 36</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="142">31 31 31 29 30 29 30 29 30 22 23 25 48 49 32 33 9 14 15 9 14 15 19 20 19 20 10 11 10 11 8 14 15 10 12 8 11 9 12 8 10 8 10 9 10 9 10 37 38 39 37 38 39 37 38 39 40 41 42 40 41 42 40 41 42 22 43 22 43 23 44 23 44 1 21 1 21 21 45 21 45 1 19 1 19 20 45 20 45 27 28 27 28 27 28 29 52 29 52 30 53 30 53 27 54 27 54 28 55 28 55 26 54 26 54 26 55 26 55 34 56 34 56 35 57 35 57 36 58 36 58 36 59 36 59 3 35 3 35 3 34 3</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="142">68.1074 -65.0429 -178.6066 -90.8152 89.3991 21.9895 -157.7962 156.8589 -22.9268 -179.0441 1.1408 178.9717 -60.4636 58.4092 89.5283 -92.3137 153.7333 34.7884 -86.0338 -33.9638 -152.9088 86.269 81.2828 -98.6416 -90.6528 89.4228 15.7343 -165.8774 -171.9528 6.4355 30.4337 150.0005 -88.8838 -9.2847 172.3792 7.425 -170.9677 -11.8482 166.5831 -175.8085 2.6745 8.6464 -172.8706 174.6032 -3.9588 -2.3302 179.1078 177.1614 -62.9864 59.685 56.8709 176.7232 -60.6055 -63.5935 56.2588 178.9302 -175.6001 -57.0531 64.8016 -54.9763 63.5707 -174.5747 64.5608 -176.8922 -55.0376 -179.2355 0.8068 0.6901 -179.2677 179.2761 -0.471 -0.6496 179.6032 179.9872 -0.158 -0.055 179.7997 0.0707 -179.7331 179.8142 0.0104 -0.3931 179.7517 179.4347 -0.4205 -179.7251 0.0764 0.4627 -179.7357 179.7614 -0.6055 59.564 -120.8029 -60.0684 119.5647 179.9819 -0.0496 0.3432 -179.6883 -179.9761 0.1171 -0.3484 179.7449 -179.4238 -0.5254 0.3492 179.2476 179.4151 0.4766 -0.3569 -179.2954 -0.3325 -179.2186 179.6987 0.8126 0.3458 179.2764 -179.7486 -0.818 176.2943 -3.3419 -1.853 178.5108 -176.2166 3.3055 1.9322 -178.5457 0.812 -179.5435 -179.5603 0.0843 -0.9659 179.4479 179.5232 -0.0631 -179.9875 0.149 0.361 -179.5025 -179.935 -0.0715 -0.3406</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="142">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="Cl"
                                 id="a1"
                                 x3="1.671867"
                                 y3="1.416835"
                                 z3="2.054494">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="-5.616065"
                                 y3="-1.352873"
                                 z3="0.725572">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a3"
                                 x3="-11.083114"
                                 y3="2.016834"
                                 z3="-0.665629">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.871141"
                                 y3="-0.493598"
                                 z3="0.182332">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-6.081035"
                                 y3="-0.112028"
                                 z3="-0.369019">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-6.28314"
                                 y3="-2.540995"
                                 z3="0.278262">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-5.846761"
                                 y3="-0.824324"
                                 z3="2.043182">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="6.369825"
                                 y3="0.535805"
                                 z3="0.142172">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="8.689299"
                                 y3="-0.039356"
                                 z3="0.884709">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a10"
                                 x3="8.285782"
                                 y3="1.507657"
                                 z3="-0.969846">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a11"
                                 x3="6.151282"
                                 y3="1.810707"
                                 z3="-1.912189">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a12"
                                 x3="10.477906"
                                 y3="1.108265"
                                 z3="-0.145323">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="7.263546"
                                 y3="-0.21845"
                                 z3="1.16803">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="6.93883"
                                 y3="-1.716378"
                                 z3="1.091837">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="6.945627"
                                 y3="0.368315"
                                 z3="2.550992">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="4.957585"
                                 y3="0.241651"
                                 z3="0.105878">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="6.967146"
                                 y3="1.286009"
                                 z3="-0.885298">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="9.112062"
                                 y3="0.807443"
                                 z3="-0.039259">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="4.101551"
                                 y3="0.915546"
                                 z3="1.000229">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="4.445755"
                                 y3="-0.699143"
                                 z3="-0.802787">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="2.229022"
                                 y3="-0.329386"
                                 z3="0.070283">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="2.743736"
                                 y3="0.624345"
                                 z3="0.980625">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="3.078766"
                                 y3="-0.988603"
                                 z3="-0.824845">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="0.225431"
                                 y3="-1.46885"
                                 z3="-0.690808">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-1.23198"
                                 y3="-1.422242"
                                 z3="-0.31471">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-3.947623"
                                 y3="-1.38009"
                                 z3="0.333476">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-2.125977"
                                 y3="-2.265825"
                                 z3="-0.995659">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-1.696064"
                                 y3="-0.56257"
                                 z3="0.689552">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-3.481804"
                                 y3="-2.240731"
                                 z3="-0.669179">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="-3.054485"
                                 y3="-0.542027"
                                 z3="1.011658">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="-7.369449"
                                 y3="0.374138"
                                 z3="-0.378434">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a32"
                                 x3="-8.06233"
                                 y3="0.683325"
                                 z3="0.801328">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a33"
                                 x3="-7.907809"
                                 y3="0.613332"
                                 z3="-1.655183">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a34"
                                 x3="-9.337164"
                                 y3="1.242824"
                                 z3="0.702383">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a35"
                                 x3="-9.177816"
                                 y3="1.179595"
                                 z3="-1.754906">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a36"
                                 x3="-9.864281"
                                 y3="1.478473"
                                 z3="-0.571839">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="7.618527"
                                 y3="-2.273942"
                                 z3="1.754439">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="5.91424"
                                 y3="-1.939911"
                                 z3="1.401114">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="7.094043"
                                 y3="-2.11702"
                                 z3="0.083916">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="7.660022"
                                 y3="-0.024883"
                                 z3="3.290507">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="7.055146"
                                 y3="1.459069"
                                 z3="2.566135">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="5.939282"
                                 y3="0.114087"
                                 z3="2.893108">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="4.501691"
                                 y3="1.654044"
                                 z3="1.700189">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="5.119983"
                                 y3="-1.203069"
                                 z3="-1.499482">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="2.698722"
                                 y3="-1.719126"
                                 z3="-1.533605">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="6.617901"
                                 y3="2.470738"
                                 z3="-2.532796">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="5.213644"
                                 y3="2.097979"
                                 z3="-1.661871">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="0.388415"
                                 y3="-1.163923"
                                 z3="-1.742705">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="0.668322"
                                 y3="-2.465243"
                                 z3="-0.49808">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="10.794045"
                                 y3="1.490059"
                                 z3="-1.026551">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="11.118987"
                                 y3="0.462845"
                                 z3="0.297179">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-1.770198"
                                 y3="-2.93778"
                                 z3="-1.775299">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="-0.989083"
                                 y3="0.089827"
                                 z3="1.216466">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="-4.180728"
                                 y3="-2.902102"
                                 z3="-1.196133">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="-3.415227"
                                 y3="0.128502"
                                 z3="1.801473">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="-7.615219"
                                 y3="0.497036"
                                 z3="1.784275">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a57"
                                 x3="-7.327892"
                                 y3="0.359459"
                                 z3="-2.540646">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a58"
                                 x3="-9.901786"
                                 y3="1.489996"
                                 z3="1.601726">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a59"
                                 x3="-9.621601"
                                 y3="1.378928"
                                 z3="-2.729941">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a22" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a26" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a3 a36" order="S"/>
                           <bond atomRefs2="a4 a24" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a5 a31" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a11 a46" order="S"/>
                           <bond atomRefs2="a11 a47" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a51" order="S"/>
                           <bond atomRefs2="a12 a50" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a14 a37" order="S"/>
                           <bond atomRefs2="a14 a39" order="S"/>
                           <bond atomRefs2="a14 a38" order="S"/>
                           <bond atomRefs2="a15 a40" order="S"/>
                           <bond atomRefs2="a15 a41" order="S"/>
                           <bond atomRefs2="a15 a42" order="S"/>
                           <bond atomRefs2="a16 a19" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a19 a22" order="S"/>
                           <bond atomRefs2="a19 a43" order="S"/>
                           <bond atomRefs2="a20 a23" order="S"/>
                           <bond atomRefs2="a20 a44" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a23 a45" order="S"/>
                           <bond atomRefs2="a24 a25" order="S"/>
                           <bond atomRefs2="a24 a49" order="S"/>
                           <bond atomRefs2="a24 a48" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a25 a28" order="S"/>
                           <bond atomRefs2="a26 a29" order="S"/>
                           <bond atomRefs2="a26 a30" order="S"/>
                           <bond atomRefs2="a27 a29" order="S"/>
                           <bond atomRefs2="a27 a52" order="S"/>
                           <bond atomRefs2="a28 a30" order="S"/>
                           <bond atomRefs2="a28 a53" order="S"/>
                           <bond atomRefs2="a29 a54" order="S"/>
                           <bond atomRefs2="a30 a55" order="S"/>
                           <bond atomRefs2="a31 a33" order="S"/>
                           <bond atomRefs2="a31 a32" order="S"/>
                           <bond atomRefs2="a32 a34" order="S"/>
                           <bond atomRefs2="a32 a56" order="S"/>
                           <bond atomRefs2="a33 a35" order="S"/>
                           <bond atomRefs2="a33 a57" order="S"/>
                           <bond atomRefs2="a34 a36" order="S"/>
                           <bond atomRefs2="a34 a58" order="S"/>
                           <bond atomRefs2="a35 a36" order="S"/>
                           <bond atomRefs2="a35 a59" order="S"/>
                        </bondArray>
                        <formula concise="C24H23ClFN5O4S"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">508.80430319999965</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C24H23ClFN5O4S/c1-24(2)30-22(27)29-23(28)31(24)17-7-12-21(20(25)13-17)34-14-15-3-10-19(11-4-15)36(32,33)35-18-8-5-16(26)6-9-18/h3-13H,14,27-28H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,15,27,28,34,35,20,32,33,29,30,23,19,24,25,36,16,31,26,22,21,18,17,13,1,3,12,11,10,9,8,6,7,4,5,2/E:(1,2)(3,4)(5,6)(8,9)(10,11)(32,33)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,29.2,30.2,32.1,33.1/rA:59ClSFOOO1O1NN2N2NNCCCC3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s2;s2;;;;;;s8s9;s13;s13;s8;s8s10s11;s9s10s12;s16;s16;s4;s1s19s21;s20s21;s4;s24;s2;s25;s25;s26s27;s26s28;s5;s31;s31;s32;s33;s3s34s35;s14;s14;s14;s15;s15;s15;s19;s20;s23;s11;s11;s24;s24;s12;s12;s27;s28;s29;s30;s32;s33;s34;s35;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3341479 0.0231323 0.0229057</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="133">-18.77629 -18.77597 -14.03426 -14.02185 -13.99570 -13.97084 -13.95623 -10.01542 -9.99790 -9.99655 -9.98775 -9.98465 -9.97964 -9.97839 -9.97247 -9.96540 -9.96391 -9.95918 -9.95287 -9.95049 -9.94531 -9.93748 -9.93731 -9.93535 -9.93236 -9.91754 -9.91717 -9.91595 -9.91325 -9.87996 -9.87835 -9.20700 -7.95679 -7.03250 -7.01890 -7.01803 -5.97650 -5.97382 -5.97204 -1.13606 -1.12973 -1.02137 -0.99991 -0.98567 -0.92424 -0.86478 -0.85275 -0.84027 -0.83743 -0.80025 -0.79682 -0.78286 -0.77864 -0.77257 -0.72504 -0.72198 -0.70535 -0.70088 -0.69302 -0.68680 -0.66880 -0.63576 -0.62476 -0.60427 -0.59723 -0.59243 -0.58249 -0.57263 -0.56215 -0.55772 -0.54650 -0.52812 -0.51995 -0.51396 -0.49483 -0.49244 -0.49152 -0.48233 -0.47860 -0.46906 -0.45884 -0.45695 -0.45487 -0.45106 -0.43964 -0.43285 -0.42757 -0.42141 -0.41890 -0.41517 -0.41380 -0.40964 -0.40842 -0.40271 -0.39766 -0.39637 -0.39595 -0.39535 -0.38982 -0.37537 -0.37096 -0.36378 -0.35945 -0.35753 -0.35074 -0.34602 -0.34541 -0.34259 -0.33095 -0.32699 -0.32352 -0.31916 -0.31547 -0.31035 -0.30975 -0.30747 -0.30590 -0.29953 -0.29143 -0.28695 -0.28467 -0.26940 -0.26863 -0.26376 -0.25097 -0.24345 -0.24195 -0.22930 -0.22064 -0.20579 -0.20006 -0.18025 -0.17010</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="284">-0.10229 -0.07494 -0.06629 -0.05873 -0.05142 -0.04498 -0.03206 -0.01637 -0.00293 0.01030 0.02875 0.05353 0.05444 0.05556 0.05949 0.06938 0.07250 0.07532 0.07810 0.08130 0.08439 0.08929 0.09274 0.09838 0.10276 0.10692 0.11620 0.11808 0.11984 0.12556 0.12635 0.12874 0.13106 0.13660 0.14212 0.14357 0.15152 0.15463 0.15524 0.15830 0.16737 0.16900 0.17221 0.18045 0.18141 0.18208 0.18568 0.18910 0.19302 0.20187 0.20767 0.20805 0.21172 0.21673 0.21806 0.22465 0.22720 0.23748 0.24522 0.24962 0.25081 0.25424 0.25940 0.26276 0.26397 0.27325 0.27756 0.28006 0.28641 0.29134 0.29378 0.29551 0.30099 0.30150 0.30904 0.31203 0.31806 0.31945 0.32142 0.32241 0.32580 0.32765 0.33020 0.33344 0.33628 0.34325 0.34635 0.34972 0.35092 0.35455 0.35747 0.36243 0.36797 0.36883 0.37507 0.37790 0.38060 0.38265 0.38661 0.38880 0.39236 0.39580 0.39807 0.39988 0.40309 0.40539 0.40824 0.40966 0.41270 0.41828 0.42045 0.42355 0.42591 0.43502 0.43826 0.44516 0.44953 0.45627 0.46551 0.47204 0.47272 0.48161 0.48660 0.48973 0.49175 0.49561 0.50214 0.52585 0.52954 0.53067 0.53664 0.54744 0.55893 0.56780 0.57503 0.58010 0.58111 0.59189 0.59519 0.59943 0.60318 0.61335 0.61659 0.62080 0.62407 0.62449 0.62924 0.64331 0.64575 0.64799 0.65465 0.66122 0.67174 0.68028 0.68646 0.69301 0.70466 0.70877 0.71189 0.71606 0.71848 0.72054 0.73871 0.75080 0.76020 0.78159 0.78484 0.79022 0.81552 0.81658 0.82451 0.83412 0.83800 0.84644 0.84778 0.85447 0.87352 0.87747 0.88837 0.89184 0.89317 0.90201 0.91500 0.91987 0.92245 0.92680 0.94553 0.94933 0.95464 0.95952 0.96519 0.97291 0.98746 0.99045 0.99314 0.99877 1.00013 1.01317 1.01966 1.03012 1.03489 1.03645 1.05207 1.05714 1.06630 1.07021 1.07893 1.09835 1.10555 1.11594 1.12640 1.13359 1.15880 1.16378 1.16548 1.16952 1.20259 1.20872 1.23436 1.25321 1.27453 1.30153 1.30639 1.31381 1.34014 1.35350 1.37397 1.40293 1.41259 1.44000 1.45958 1.47299 1.49215 1.49698 1.53076 1.55480 1.57839 1.76836 1.81846 1.95706 5.03777 5.13629 5.18506 5.85884 5.89191 5.92141 7.39349 8.88847 22.24212 22.26943 22.30581 22.41488 22.45242 22.48734 22.49792 22.51872 22.53921 22.54673 22.55654 22.56689 22.58177 22.60459 22.62557 22.63386 22.65069 22.66213 22.67372 22.69129 22.70860 22.76572 22.76748 22.78110 31.46069 31.47894 31.55126 31.57150 31.58116 41.50324 41.51763 41.54667 41.56902 52.99834 191.66274 217.80997</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="422">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="cc:occupation"
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                     <array dataType="xsd:double" dictRef="cc:eigenvalues" size="422">-100.72589 -88.35434 -24.27907 -18.82788 -18.80514 -18.77629 -18.77597 -14.03426 -14.02185 -13.99570 -13.97084 -13.95623 -10.01542 -9.99790 -9.99655 -9.98775 -9.98465 -9.97964 -9.97839 -9.97247 -9.96540 -9.96391 -9.95918 -9.95287 -9.95049 -9.94531 -9.93748 -9.93731 -9.93535 -9.93236 -9.91754 -9.91717 -9.91595 -9.91325 -9.87996 -9.87835 -9.20700 -7.95679 -7.03250 -7.01890 -7.01803 -5.97650 -5.97382 -5.97204 -1.13606 -1.12973 -1.02137 -0.99991 -0.98567 -0.92424 -0.86478 -0.85275 -0.84027 -0.83743 -0.80025 -0.79682 -0.78286 -0.77864 -0.77257 -0.72504 -0.72198 -0.70535 -0.70088 -0.69302 -0.68680 -0.66880 -0.63576 -0.62476 -0.60427 -0.59723 -0.59243 -0.58249 -0.57263 -0.56215 -0.55772 -0.54650 -0.52812 -0.51995 -0.51396 -0.49483 -0.49244 -0.49152 -0.48233 -0.47860 -0.46906 -0.45884 -0.45695 -0.45487 -0.45106 -0.43964 -0.43285 -0.42757 -0.42141 -0.41890 -0.41517 -0.41380 -0.40964 -0.40842 -0.40271 -0.39766 -0.39637 -0.39595 -0.39535 -0.38982 -0.37537 -0.37096 -0.36378 -0.35945 -0.35753 -0.35074 -0.34602 -0.34541 -0.34259 -0.33095 -0.32699 -0.32352 -0.31916 -0.31547 -0.31035 -0.30975 -0.30747 -0.30590 -0.29953 -0.29143 -0.28695 -0.28467 -0.26940 -0.26863 -0.26376 -0.25097 -0.24345 -0.24195 -0.22930 -0.22064 -0.20579 -0.20006 -0.18025 -0.17010 -0.10229 -0.07494 -0.06629 -0.05873 -0.05142 -0.04498 -0.03206 -0.01637 -0.00293 0.01030 0.02875 0.05353 0.05444 0.05556 0.05949 0.06938 0.07250 0.07532 0.07810 0.08130 0.08439 0.08929 0.09274 0.09838 0.10276 0.10692 0.11620 0.11808 0.11984 0.12556 0.12635 0.12874 0.13106 0.13660 0.14212 0.14357 0.15152 0.15463 0.15524 0.15830 0.16737 0.16900 0.17221 0.18045 0.18141 0.18208 0.18568 0.18910 0.19302 0.20187 0.20767 0.20805 0.21172 0.21673 0.21806 0.22465 0.22720 0.23748 0.24522 0.24962 0.25081 0.25424 0.25940 0.26276 0.26397 0.27325 0.27756 0.28006 0.28641 0.29134 0.29378 0.29551 0.30099 0.30150 0.30904 0.31203 0.31806 0.31945 0.32142 0.32241 0.32580 0.32765 0.33020 0.33344 0.33628 0.34325 0.34635 0.34972 0.35092 0.35455 0.35747 0.36243 0.36797 0.36883 0.37507 0.37790 0.38060 0.38265 0.38661 0.38880 0.39236 0.39580 0.39807 0.39988 0.40309 0.40539 0.40824 0.40966 0.41270 0.41828 0.42045 0.42355 0.42591 0.43502 0.43826 0.44516 0.44953 0.45627 0.46551 0.47204 0.47272 0.48161 0.48660 0.48973 0.49175 0.49561 0.50214 0.52585 0.52954 0.53067 0.53664 0.54744 0.55893 0.56780 0.57503 0.58010 0.58111 0.59189 0.59519 0.59943 0.60318 0.61335 0.61659 0.62080 0.62407 0.62449 0.62924 0.64331 0.64575 0.64799 0.65465 0.66122 0.67174 0.68028 0.68646 0.69301 0.70466 0.70877 0.71189 0.71606 0.71848 0.72054 0.73871 0.75080 0.76020 0.78159 0.78484 0.79022 0.81552 0.81658 0.82451 0.83412 0.83800 0.84644 0.84778 0.85447 0.87352 0.87747 0.88837 0.89184 0.89317 0.90201 0.91500 0.91987 0.92245 0.92680 0.94553 0.94933 0.95464 0.95952 0.96519 0.97291 0.98746 0.99045 0.99314 0.99877 1.00013 1.01317 1.01966 1.03012 1.03489 1.03645 1.05207 1.05714 1.06630 1.07021 1.07893 1.09835 1.10555 1.11594 1.12640 1.13359 1.15880 1.16378 1.16548 1.16952 1.20259 1.20872 1.23436 1.25321 1.27453 1.30153 1.30639 1.31381 1.34014 1.35350 1.37397 1.40293 1.41259 1.44000 1.45958 1.47299 1.49215 1.49698 1.53076 1.55480 1.57839 1.76836 1.81846 1.95706 5.03777 5.13629 5.18506 5.85884 5.89191 5.92141 7.39349 8.88847 22.24212 22.26943 22.30581 22.41488 22.45242 22.48734 22.49792 22.51872 22.53921 22.54673 22.55654 22.56689 22.58177 22.60459 22.62557 22.63386 22.65069 22.66213 22.67372 22.69129 22.70860 22.76572 22.76748 22.78110 31.46069 31.47894 31.55126 31.57150 31.58116 41.50324 41.51763 41.54667 41.56902 52.99834 191.66274 217.80997</array>
                     <matrix cols="422"
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               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
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                               id="mol.l202.orient"
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                                 y3="-0.81357"
                                 z3="-0.797906">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="0.257208"
                                 y3="-1.227608"
                                 z3="-0.683623">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-1.225559"
                                 y3="-1.252146"
                                 z3="-0.357032">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-3.951024"
                                 y3="-1.351095"
                                 z3="0.185321">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-2.086699"
                                 y3="-2.027182"
                                 z3="-1.175722">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-1.752883"
                                 y3="-0.530103"
                                 z3="0.740671">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-3.470528"
                                 y3="-2.082731"
                                 z3="-0.913553">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="-3.136951"
                                 y3="-0.571963"
                                 z3="1.020924">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="-7.656866"
                                 y3="0.487471"
                                 z3="-0.549588">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a32"
                                 x3="-8.156794"
                                 y3="1.385436"
                                 z3="0.438867">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a33"
                                 x3="-8.531403"
                                 y3="-0.060059"
                                 z3="-1.533663">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a34"
                                 x3="-9.51151"
                                 y3="1.765467"
                                 z3="0.42223">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a35"
                                 x3="-9.886834"
                                 y3="0.316879"
                                 z3="-1.557276">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a36"
                                 x3="-10.342716"
                                 y3="1.221923"
                                 z3="-0.577688">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="7.64483"
                                 y3="-2.381208"
                                 z3="1.896062">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="5.943347"
                                 y3="-1.824968"
                                 z3="1.759678">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="6.868574"
                                 y3="-2.319047"
                                 z3="0.292453">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="8.287191"
                                 y3="-0.186188"
                                 z3="3.125262">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="7.909924"
                                 y3="1.378214"
                                 z3="2.345439">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="6.580468"
                                 y3="0.342339"
                                 z3="2.988766">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="4.765694"
                                 y3="1.482762"
                                 z3="1.925134">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="5.149025"
                                 y3="-1.066099"
                                 z3="-1.565664">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="2.683065"
                                 y3="-1.454086"
                                 z3="-1.565308">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="6.755967"
                                 y3="3.097377"
                                 z3="-1.717894">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="5.304985"
                                 y3="2.405654"
                                 z3="-0.979816">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="0.4207"
                                 y3="-0.835618"
                                 z3="-1.70971">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="0.681928"
                                 y3="-2.252268"
                                 z3="-0.631039">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="10.817955"
                                 y3="1.299621"
                                 z3="-1.333919">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="11.195398"
                                 y3="-0.156461"
                                 z3="-0.392071">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-1.681676"
                                 y3="-2.592089"
                                 z3="-2.023936">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="-1.078173"
                                 y3="0.059519"
                                 z3="1.365735">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="-4.149476"
                                 y3="-2.684348"
                                 z3="-1.525226">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="-3.563688"
                                 y3="-0.030962"
                                 z3="1.871032">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="-7.4698"
                                 y3="1.77191"
                                 z3="1.197259">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a57"
                                 x3="-8.127255"
                                 y3="-0.765183"
                                 z3="-2.265819">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a58"
                                 x3="-9.925991"
                                 y3="2.457576"
                                 z3="1.160457">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a59"
                                 x3="-10.582793"
                                 y3="-0.076705"
                                 z3="-2.303281">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a22" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a26" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a3 a36" order="S"/>
                           <bond atomRefs2="a4 a24" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a5 a31" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a11 a46" order="S"/>
                           <bond atomRefs2="a11 a47" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a51" order="S"/>
                           <bond atomRefs2="a12 a50" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a14 a38" order="S"/>
                           <bond atomRefs2="a14 a39" order="S"/>
                           <bond atomRefs2="a14 a37" order="S"/>
                           <bond atomRefs2="a15 a42" order="S"/>
                           <bond atomRefs2="a15 a41" order="S"/>
                           <bond atomRefs2="a15 a40" order="S"/>
                           <bond atomRefs2="a16 a19" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a19 a22" order="S"/>
                           <bond atomRefs2="a19 a43" order="S"/>
                           <bond atomRefs2="a20 a23" order="S"/>
                           <bond atomRefs2="a20 a44" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a23 a45" order="S"/>
                           <bond atomRefs2="a24 a25" order="S"/>
                           <bond atomRefs2="a24 a48" order="S"/>
                           <bond atomRefs2="a24 a49" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a25 a28" order="S"/>
                           <bond atomRefs2="a26 a29" order="S"/>
                           <bond atomRefs2="a26 a30" order="S"/>
                           <bond atomRefs2="a27 a29" order="S"/>
                           <bond atomRefs2="a27 a52" order="S"/>
                           <bond atomRefs2="a28 a30" order="S"/>
                           <bond atomRefs2="a28 a53" order="S"/>
                           <bond atomRefs2="a29 a54" order="S"/>
                           <bond atomRefs2="a30 a55" order="S"/>
                           <bond atomRefs2="a31 a32" order="S"/>
                           <bond atomRefs2="a31 a33" order="S"/>
                           <bond atomRefs2="a32 a34" order="S"/>
                           <bond atomRefs2="a32 a56" order="S"/>
                           <bond atomRefs2="a33 a35" order="S"/>
                           <bond atomRefs2="a33 a57" order="S"/>
                           <bond atomRefs2="a34 a36" order="S"/>
                           <bond atomRefs2="a34 a58" order="S"/>
                           <bond atomRefs2="a35 a36" order="S"/>
                           <bond atomRefs2="a35 a59" order="S"/>
                        </bondArray>
                        <formula concise="C24H23ClFN5O4S"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">508.80430319999965</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C24H23ClFN5O4S/c1-24(2)30-22(27)29-23(28)31(24)17-7-12-21(20(25)13-17)34-14-15-3-10-19(11-4-15)36(32,33)35-18-8-5-16(26)6-9-18/h3-13H,14,27-28H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,15,27,28,34,35,20,32,33,29,30,23,19,24,25,36,16,31,26,22,21,18,17,13,1,3,12,11,10,9,8,6,7,4,5,2/E:(1,2)(3,4)(5,6)(8,9)(10,11)(32,33)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,29.2,30.2,32.1,33.1/rA:59ClSFOOO1O1NN2N2NNCCCC3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s2;s2;;;;;;s8s9;s13;s13;s8;s8s10s11;s9s10s12;s16;s16;s4;s1s19s21;s20s21;s4;s24;s2;s25;s25;s26s27;s26s28;s5;s31;s31;s32;s33;s3s34s35;s14;s14;s14;s15;s15;s15;s19;s20;s23;s11;s11;s24;s24;s12;s12;s27;s28;s29;s30;s32;s33;s34;s35;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3350165 0.0216515 0.0214561</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= 354 355 355 355 355 MxSgAt= 59 MxSgA2= 59.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="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= 36585 NPrTT= 185959 LenC2= 21921 LenP2D= 65069.</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= 422 RedAO= T EigKep= 4.45D-04 NBF= 422</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 422 1.00D-06 EigRej= -1.00D+00 NBFU= 422</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= 350 350 351 351 351 MxSgAt= 59 MxSgA2= 59.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-2457.61808780048</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2457.16743485081</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.450652949676</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2455.86797418689</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.299460663919</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2458.25248106702</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-2.384506880134</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2458.31921375603</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.066732689008</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2458.49428746260</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.175073706565</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2458.53115984725</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.036872384652</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2458.53331465423</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002154806977</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2458.53388613830</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000571484070</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2458.53397904615</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000092907854</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2458.53398807866</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000009032515</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2458.53402292513</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000034846468</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2458.53403948718</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000016562049</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2458.53403164426</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000007842925</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2458.53404042084</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000008776582</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2458.53404074729</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000326449</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2458.53404075046</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003168</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2458.53404075083</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000373</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2458.53404075093</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000099</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2458.53404075091</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000022</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">-2458.53404075</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">20</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">2.451197120160e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.353222749667e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">4.744019628007e+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=      557984 IEndB=      557984 NGot=   939524096 MDV=   939161259</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939161259 LenY=   938982734</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">1.65681117e+00 -4.41371422e-01 -1.70216441e+00</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="59">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="59">17 16 9 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.029257582 0.023802095 0.031579876</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.067390089 0.058623761 -0.071122471</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.053909025 0.023921926 -0.004364419</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008218064 -0.006357436 -0.004726999</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.020821698 0.031614178 -0.035868251</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.089884432 -0.170030720 -0.057673251</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.025746497 0.064792782 0.182763366</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000453073 0.004845361 -0.017835862</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007614088 0.001230213 0.001497811</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004692929 -0.000577947 0.000147667</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007307348 0.000709738 0.015007774</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011579159 -0.007387395 -0.005002801</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004376399 0.007537954 -0.008230539</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002604731 -0.007259861 0.004159591</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005985064 -0.000950933 0.009753534</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.015762789 0.005084373 0.000009234</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005682784 -0.003600533 0.001779211</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011750063 0.003602189 0.000150434</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004560211 0.002647304 0.001927851</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006054965 -0.002781277 -0.005299317</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000114711 0.007709222 0.007991964</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.022862646 -0.016997551 -0.022843695</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001388381 -0.003561873 -0.003854405</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002247192 0.007343079 0.007089981</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006244509 -0.005953671 -0.008275037</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.061223347 -0.000904477 -0.013014530</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000335531 -0.000214241 0.000755029</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005668358 0.007036577 0.007001789</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012862504 -0.010644551 -0.009586070</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007554006 0.009809221 0.010444112</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011822895 0.005220026 -0.005713576</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002610901 0.000308357 0.011240672</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002311740 -0.002677739 -0.000185274</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002713702 0.000160778 0.002125199</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001839379 0.001817110 -0.004353509</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.033736359 -0.015338384 0.003210356</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001996372 0.002058820 0.002544195</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006974750 -0.000120678 0.002150711</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001226958 0.000911947 -0.006084799</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001759915 -0.003022631 0.000243610</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001148767 0.004898708 -0.003470422</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007346498 -0.002826137 0.001058076</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000369855 -0.000057462 -0.001055636</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001401611 0.000503646 0.000180249</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002501791 -0.003014930 -0.002720442</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007785964 -0.002503722 -0.001446171</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011484987 -0.003902165 0.002110902</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000880393 -0.003614921 -0.002563099</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001001766 -0.002432699 -0.003408819</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001382735 0.007436406 -0.007110131</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002664653 -0.003606546 0.009368942</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001313430 -0.002754290 -0.003194720</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002484546 -0.002530655 -0.002188639</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000621926 0.001001727 0.001483379</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000916071 -0.001315652 -0.000799652</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000520900 0.000611731 -0.003030701</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002301542 -0.001287806 -0.001836787</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003143224 0.001488084 0.000283460</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003268040 0.001501571 -0.001198951</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.182763366</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.025068477</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">-2458.64104377562</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2458.64106381050</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000020034885</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2458.64105945344</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000004357059</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2458.64106392532</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004471873</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2458.64106404279</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000117470</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2458.64106405612</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000013335</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2458.64106406208</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000005959</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2458.64106406232</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000242</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2458.64106406229</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000033</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">-2458.64106406</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">9</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">2.448703034115e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.332467494081e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">4.642506493414e+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=      557984 IEndB=      557984 NGot=   939524096 MDV=   939161259</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939161259 LenY=   938982734</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="422">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422</array>
                     <array dataType="xsd:string" dictRef="x:label" size="422">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
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                  </module>
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               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT21631S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-03-27T18:55:58.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.grossorbpop">
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                        z3="1.16552862"/>
                  <atom elementType="C"
                        id="a23"
                        x3="3.12677007"
                        y3="-0.81356998"
                        z3="-0.79790572"/>
                  <atom elementType="C"
                        id="a24"
                        x3="0.2572084"
                        y3="-1.22760775"
                        z3="-0.68362333"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-1.22555855"
                        y3="-1.2521463"
                        z3="-0.35703197"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-3.95102355"
                        y3="-1.35109528"
                        z3="0.18532131"/>
                  <atom elementType="C"
                        id="a27"
                        x3="-2.08669917"
                        y3="-2.02718163"
                        z3="-1.17572226"/>
                  <atom elementType="C"
                        id="a28"
                        x3="-1.75288275"
                        y3="-0.53010319"
                        z3="0.74067059"/>
                  <atom elementType="C"
                        id="a29"
                        x3="-3.47052823"
                        y3="-2.08273117"
                        z3="-0.91355289"/>
                  <atom elementType="C"
                        id="a30"
                        x3="-3.13695054"
                        y3="-0.57196348"
                        z3="1.02092392"/>
                  <atom elementType="C"
                        id="a31"
                        x3="-7.65686602"
                        y3="0.48747074"
                        z3="-0.54958788"/>
                  <atom elementType="C"
                        id="a32"
                        x3="-8.15679375"
                        y3="1.38543622"
                        z3="0.43886674"/>
                  <atom elementType="C"
                        id="a33"
                        x3="-8.53140286"
                        y3="-0.06005919"
                        z3="-1.53366325"/>
                  <atom elementType="C"
                        id="a34"
                        x3="-9.51151019"
                        y3="1.76546709"
                        z3="0.42222972"/>
                  <atom elementType="C"
                        id="a35"
                        x3="-9.88683428"
                        y3="0.31687948"
                        z3="-1.55727566"/>
                  <atom elementType="C"
                        id="a36"
                        x3="-10.34271578"
                        y3="1.22192318"
                        z3="-0.57768842"/>
                  <atom elementType="H"
                        id="a37"
                        x3="7.64482968"
                        y3="-2.38120789"
                        z3="1.89606171"/>
                  <atom elementType="H"
                        id="a38"
                        x3="5.94334661"
                        y3="-1.82496811"
                        z3="1.75967847"/>
                  <atom elementType="H"
                        id="a39"
                        x3="6.86857434"
                        y3="-2.31904702"
                        z3="0.29245271"/>
                  <atom elementType="H"
                        id="a40"
                        x3="8.2871908"
                        y3="-0.18618812"
                        z3="3.12526227"/>
                  <atom elementType="H"
                        id="a41"
                        x3="7.90992355"
                        y3="1.37821366"
                        z3="2.34543912"/>
                  <atom elementType="H"
                        id="a42"
                        x3="6.58046825"
                        y3="0.34233918"
                        z3="2.98876639"/>
                  <atom elementType="H"
                        id="a43"
                        x3="4.76569445"
                        y3="1.48276199"
                        z3="1.92513365"/>
                  <atom elementType="H"
                        id="a44"
                        x3="5.14902484"
                        y3="-1.06609929"
                        z3="-1.56566367"/>
                  <atom elementType="H"
                        id="a45"
                        x3="2.68306465"
                        y3="-1.4540864"
                        z3="-1.56530791"/>
                  <atom elementType="H"
                        id="a46"
                        x3="6.75596708"
                        y3="3.0973768"
                        z3="-1.71789425"/>
                  <atom elementType="H"
                        id="a47"
                        x3="5.30498495"
                        y3="2.40565376"
                        z3="-0.97981556"/>
                  <atom elementType="H"
                        id="a48"
                        x3="0.42070011"
                        y3="-0.83561804"
                        z3="-1.70971015"/>
                  <atom elementType="H"
                        id="a49"
                        x3="0.68192756"
                        y3="-2.25226839"
                        z3="-0.63103856"/>
                  <atom elementType="H"
                        id="a50"
                        x3="10.81795519"
                        y3="1.29962107"
                        z3="-1.33391926"/>
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                        id="a51"
                        x3="11.19539836"
                        y3="-0.15646077"
                        z3="-0.39207141"/>
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                        id="a52"
                        x3="-1.68167614"
                        y3="-2.59208894"
                        z3="-2.02393643"/>
                  <atom elementType="H"
                        id="a53"
                        x3="-1.07817346"
                        y3="0.05951917"
                        z3="1.36573452"/>
                  <atom elementType="H"
                        id="a54"
                        x3="-4.14947571"
                        y3="-2.68434833"
                        z3="-1.52522623"/>
                  <atom elementType="H"
                        id="a55"
                        x3="-3.56368803"
                        y3="-0.03096176"
                        z3="1.87103164"/>
                  <atom elementType="H"
                        id="a56"
                        x3="-7.46979989"
                        y3="1.77191039"
                        z3="1.19725915"/>
                  <atom elementType="H"
                        id="a57"
                        x3="-8.12725479"
                        y3="-0.76518284"
                        z3="-2.26581884"/>
                  <atom elementType="H"
                        id="a58"
                        x3="-9.92599091"
                        y3="2.45757616"
                        z3="1.16045686"/>
                  <atom elementType="H"
                        id="a59"
                        x3="-10.58279326"
                        y3="-0.07670499"
                        z3="-2.30328146"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a22" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a26" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a3 a36" order="S"/>
                  <bond atomRefs2="a4 a24" order="S"/>
                  <bond atomRefs2="a4 a21" order="S"/>
                  <bond atomRefs2="a5 a31" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a10 a18" order="S"/>
                  <bond atomRefs2="a10 a17" order="S"/>
                  <bond atomRefs2="a11 a17" order="S"/>
                  <bond atomRefs2="a11 a46" order="S"/>
                  <bond atomRefs2="a11 a47" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a12 a51" order="S"/>
                  <bond atomRefs2="a12 a50" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a38" order="S"/>
                  <bond atomRefs2="a14 a39" order="S"/>
                  <bond atomRefs2="a14 a37" order="S"/>
                  <bond atomRefs2="a15 a42" order="S"/>
                  <bond atomRefs2="a15 a41" order="S"/>
                  <bond atomRefs2="a15 a40" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a19 a22" order="S"/>
                  <bond atomRefs2="a19 a43" order="S"/>
                  <bond atomRefs2="a20 a23" order="S"/>
                  <bond atomRefs2="a20 a44" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a23 a45" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a24 a48" order="S"/>
                  <bond atomRefs2="a24 a49" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a25 a28" order="S"/>
                  <bond atomRefs2="a26 a29" order="S"/>
                  <bond atomRefs2="a26 a30" order="S"/>
                  <bond atomRefs2="a27 a29" order="S"/>
                  <bond atomRefs2="a27 a52" order="S"/>
                  <bond atomRefs2="a28 a30" order="S"/>
                  <bond atomRefs2="a28 a53" order="S"/>
                  <bond atomRefs2="a29 a54" order="S"/>
                  <bond atomRefs2="a30 a55" order="S"/>
                  <bond atomRefs2="a31 a32" order="S"/>
                  <bond atomRefs2="a31 a33" order="S"/>
                  <bond atomRefs2="a32 a34" order="S"/>
                  <bond atomRefs2="a32 a56" order="S"/>
                  <bond atomRefs2="a33 a35" order="S"/>
                  <bond atomRefs2="a33 a57" order="S"/>
                  <bond atomRefs2="a34 a36" order="S"/>
                  <bond atomRefs2="a34 a58" order="S"/>
                  <bond atomRefs2="a35 a36" order="S"/>
                  <bond atomRefs2="a35 a59" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">508.80430319999965</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C24H23ClFN5O4S/c1-24(2)30-22(27)29-23(28)31(24)17-7-12-21(20(25)13-17)34-14-15-3-10-19(11-4-15)36(32,33)35-18-8-5-16(26)6-9-18/h3-13H,14,27-28H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,15,27,28,34,35,20,32,33,29,30,23,19,24,25,36,16,31,26,22,21,18,17,13,1,3,12,11,10,9,8,6,7,4,5,2/E:(1,2)(3,4)(5,6)(8,9)(10,11)(32,33)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,29.2,30.2,32.1,33.1/rA:59ClSFOOO1O1NN2N2NNCCCC3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s2;s2;;;;;;s8s9;s13;s13;s8;s8s10s11;s9s10s12;s16;s16;s4;s1s19s21;s20s21;s4;s24;s2;s25;s25;s26s27;s26s28;s5;s31;s31;s32;s33;s3s34s35;s14;s14;s14;s15;s15;s15;s19;s20;s23;s11;s11;s24;s24;s12;s12;s27;s28;s29;s30;s32;s33;s34;s35;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2028</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000286408</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">27-Mar-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">171</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C24H23ClFN5O4S)]</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="Cl"
                        id="a1"
                        x3="1.89943"
                        y3="1.41193"
                        z3="2.43381"/>
                  <atom elementType="S"
                        id="a2"
                        x3="-5.78448"
                        y3="-1.42974"
                        z3="0.55405"/>
                  <atom elementType="F"
                        id="a3"
                        x3="-11.69651"
                        y3="1.59947"
                        z3="-0.5976"/>
                  <atom elementType="O"
                        id="a4"
                        x3="0.92763"
                        y3="-0.36326"
                        z3="0.28992"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-6.30935"
                        y3="0.17527"
                        z3="-0.57798"/>
                  <atom elementType="O"
                        id="a6"
                        x3="-6.41703"
                        y3="-2.77449"
                        z3="-0.10709"/>
                  <atom elementType="O"
                        id="a7"
                        x3="-6.05329"
                        y3="-1.06893"
                        z3="2.11638"/>
                  <atom elementType="N"
                        id="a8"
                        x3="6.55437"
                        y3="0.42167"
                        z3="0.17374"/>
                  <atom elementType="N"
                        id="a9"
                        x3="8.83635"
                        y3="-0.48621"
                        z3="0.52566"/>
                  <atom elementType="N"
                        id="a10"
                        x3="8.45748"
                        y3="1.60353"
                        z3="-0.70792"/>
                  <atom elementType="N"
                        id="a11"
                        x3="6.30704"
                        y3="2.38604"
                        z3="-1.14659"/>
                  <atom elementType="N"
                        id="a12"
                        x3="10.54655"
                        y3="0.5680"
                        z3="-0.68449"/>
                  <atom elementType="C"
                        id="a13"
                        x3="7.49115"
                        y3="-0.38972"
                        z3="1.10745"/>
                  <atom elementType="C"
                        id="a14"
                        x3="6.93363"
                        y3="-1.81594"
                        z3="1.27198"/>
                  <atom elementType="C"
                        id="a15"
                        x3="7.56187"
                        y3="0.33838"
                        z3="2.4796"/>
                  <atom elementType="C"
                        id="a16"
                        x3="5.13172"
                        y3="0.22055"
                        z3="0.17798"/>
                  <atom elementType="C"
                        id="a17"
                        x3="7.13741"
                        y3="1.46244"
                        z3="-0.54304"/>
                  <atom elementType="C"
                        id="a18"
                        x3="9.23778"
                        y3="0.52309"
                        z3="-0.23772"/>
                  <atom elementType="C"
                        id="a19"
                        x3="4.31437"
                        y3="0.83739"
                        z3="1.16619"/>
                  <atom elementType="C"
                        id="a20"
                        x3="4.52038"
                        y3="-0.59766"
                        z3="-0.80245"/>
                  <atom elementType="C"
                        id="a21"
                        x3="2.31033"
                        y3="-0.21075"
                        z3="0.19252"/>
                  <atom elementType="C"
                        id="a22"
                        x3="2.92924"
                        y3="0.61768"
                        z3="1.16553"/>
                  <atom elementType="C"
                        id="a23"
                        x3="3.12677"
                        y3="-0.81357"
                        z3="-0.79791"/>
                  <atom elementType="C"
                        id="a24"
                        x3="0.25721"
                        y3="-1.22761"
                        z3="-0.68362"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-1.22556"
                        y3="-1.25215"
                        z3="-0.35703"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-3.95102"
                        y3="-1.3511"
                        z3="0.18532"/>
                  <atom elementType="C"
                        id="a27"
                        x3="-2.0867"
                        y3="-2.02718"
                        z3="-1.17572"/>
                  <atom elementType="C"
                        id="a28"
                        x3="-1.75288"
                        y3="-0.5301"
                        z3="0.74067"/>
                  <atom elementType="C"
                        id="a29"
                        x3="-3.47053"
                        y3="-2.08273"
                        z3="-0.91355"/>
                  <atom elementType="C"
                        id="a30"
                        x3="-3.13695"
                        y3="-0.57196"
                        z3="1.02092"/>
                  <atom elementType="C"
                        id="a31"
                        x3="-7.65687"
                        y3="0.48747"
                        z3="-0.54959"/>
                  <atom elementType="C"
                        id="a32"
                        x3="-8.15679"
                        y3="1.38544"
                        z3="0.43887"/>
                  <atom elementType="C"
                        id="a33"
                        x3="-8.5314"
                        y3="-0.06006"
                        z3="-1.53366"/>
                  <atom elementType="C"
                        id="a34"
                        x3="-9.51151"
                        y3="1.76547"
                        z3="0.42223"/>
                  <atom elementType="C"
                        id="a35"
                        x3="-9.88683"
                        y3="0.31688"
                        z3="-1.55728"/>
                  <atom elementType="C"
                        id="a36"
                        x3="-10.34272"
                        y3="1.22192"
                        z3="-0.57769"/>
                  <atom elementType="H"
                        id="a37"
                        x3="7.64483"
                        y3="-2.38121"
                        z3="1.89606"/>
                  <atom elementType="H"
                        id="a38"
                        x3="5.94335"
                        y3="-1.82497"
                        z3="1.75968"/>
                  <atom elementType="H"
                        id="a39"
                        x3="6.86857"
                        y3="-2.31905"
                        z3="0.29245"/>
                  <atom elementType="H"
                        id="a40"
                        x3="8.28719"
                        y3="-0.18619"
                        z3="3.12526"/>
                  <atom elementType="H"
                        id="a41"
                        x3="7.90992"
                        y3="1.37821"
                        z3="2.34544"/>
                  <atom elementType="H"
                        id="a42"
                        x3="6.58047"
                        y3="0.34234"
                        z3="2.98877"/>
                  <atom elementType="H"
                        id="a43"
                        x3="4.76569"
                        y3="1.48276"
                        z3="1.92513"/>
                  <atom elementType="H"
                        id="a44"
                        x3="5.14902"
                        y3="-1.0661"
                        z3="-1.56566"/>
                  <atom elementType="H"
                        id="a45"
                        x3="2.68307"
                        y3="-1.45409"
                        z3="-1.56531"/>
                  <atom elementType="H"
                        id="a46"
                        x3="6.75597"
                        y3="3.09738"
                        z3="-1.71789"/>
                  <atom elementType="H"
                        id="a47"
                        x3="5.30499"
                        y3="2.40565"
                        z3="-0.97982"/>
                  <atom elementType="H"
                        id="a48"
                        x3="0.4207"
                        y3="-0.83562"
                        z3="-1.70971"/>
                  <atom elementType="H"
                        id="a49"
                        x3="0.68193"
                        y3="-2.25227"
                        z3="-0.63104"/>
                  <atom elementType="H"
                        id="a50"
                        x3="10.81795"
                        y3="1.29962"
                        z3="-1.33392"/>
                  <atom elementType="H"
                        id="a51"
                        x3="11.1954"
                        y3="-0.15646"
                        z3="-0.39207"/>
                  <atom elementType="H"
                        id="a52"
                        x3="-1.68168"
                        y3="-2.59209"
                        z3="-2.02394"/>
                  <atom elementType="H"
                        id="a53"
                        x3="-1.07817"
                        y3="0.05952"
                        z3="1.36574"/>
                  <atom elementType="H"
                        id="a54"
                        x3="-4.14948"
                        y3="-2.68435"
                        z3="-1.52523"/>
                  <atom elementType="H"
                        id="a55"
                        x3="-3.56369"
                        y3="-0.03096"
                        z3="1.87103"/>
                  <atom elementType="H"
                        id="a56"
                        x3="-7.4698"
                        y3="1.77191"
                        z3="1.19726"/>
                  <atom elementType="H"
                        id="a57"
                        x3="-8.12725"
                        y3="-0.76518"
                        z3="-2.26582"/>
                  <atom elementType="H"
                        id="a58"
                        x3="-9.92599"
                        y3="2.45758"
                        z3="1.16046"/>
                  <atom elementType="H"
                        id="a59"
                        x3="-10.58279"
                        y3="-0.07671"
                        z3="-2.30328"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a22" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a26" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a3 a36" order="S"/>
                  <bond atomRefs2="a4 a24" order="S"/>
                  <bond atomRefs2="a4 a21" order="S"/>
                  <bond atomRefs2="a5 a31" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a10 a18" order="S"/>
                  <bond atomRefs2="a10 a17" order="S"/>
                  <bond atomRefs2="a11 a17" order="S"/>
                  <bond atomRefs2="a11 a46" order="S"/>
                  <bond atomRefs2="a11 a47" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a12 a51" order="S"/>
                  <bond atomRefs2="a12 a50" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a38" order="S"/>
                  <bond atomRefs2="a14 a39" order="S"/>
                  <bond atomRefs2="a14 a37" order="S"/>
                  <bond atomRefs2="a15 a42" order="S"/>
                  <bond atomRefs2="a15 a41" order="S"/>
                  <bond atomRefs2="a15 a40" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a19 a22" order="S"/>
                  <bond atomRefs2="a19 a43" order="S"/>
                  <bond atomRefs2="a20 a23" order="S"/>
                  <bond atomRefs2="a20 a44" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a23 a45" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a24 a48" order="S"/>
                  <bond atomRefs2="a24 a49" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a25 a28" order="S"/>
                  <bond atomRefs2="a26 a29" order="S"/>
                  <bond atomRefs2="a26 a30" order="S"/>
                  <bond atomRefs2="a27 a29" order="S"/>
                  <bond atomRefs2="a27 a52" order="S"/>
                  <bond atomRefs2="a28 a30" order="S"/>
                  <bond atomRefs2="a28 a53" order="S"/>
                  <bond atomRefs2="a29 a54" order="S"/>
                  <bond atomRefs2="a30 a55" order="S"/>
                  <bond atomRefs2="a31 a32" order="S"/>
                  <bond atomRefs2="a31 a33" order="S"/>
                  <bond atomRefs2="a32 a34" order="S"/>
                  <bond atomRefs2="a32 a56" order="S"/>
                  <bond atomRefs2="a33 a35" order="S"/>
                  <bond atomRefs2="a33 a57" order="S"/>
                  <bond atomRefs2="a34 a36" order="S"/>
                  <bond atomRefs2="a34 a58" order="S"/>
                  <bond atomRefs2="a35 a36" order="S"/>
                  <bond atomRefs2="a35 a59" order="S"/>
               </bondArray>
               <formula concise="C24H23ClFN5O4S"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">508.80430319999965</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/C24H23ClFN5O4S/c1-24(2)30-22(27)29-23(28)31(24)17-7-12-21(20(25)13-17)34-14-15-3-10-19(11-4-15)36(32,33)35-18-8-5-16(26)6-9-18/h3-13H,14,27-28H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,15,27,28,34,35,20,32,33,29,30,23,19,24,25,36,16,31,26,22,21,18,17,13,1,3,12,11,10,9,8,6,7,4,5,2/E:(1,2)(3,4)(5,6)(8,9)(10,11)(32,33)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,29.2,30.2,32.1,33.1/rA:59ClSFOOO1O1NN2N2NNCCCC3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s2;s2;;;;;;s8s9;s13;s13;s8;s8s10s11;s9s10s12;s16;s16;s4;s1s19s21;s20s21;s4;s24;s2;s25;s25;s26s27;s26s28;s5;s31;s31;s32;s33;s3s34s35;s14;s14;s14;s15;s15;s15;s19;s20;s23;s11;s11;s24;s24;s12;s12;s27;s28;s29;s30;s32;s33;s34;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-7634.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=000286408-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000286408</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="59">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="59">35 32 19 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="59">34.9688527 31.9720718 18.9984033 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="59">3 0 1 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="59">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000182 0.000053 0.074777 0.022496</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">-1.246254e-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">3774.8243850492</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">422</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">980</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">422</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">138</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">138</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C24H23ClFN5O4S</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="Cl"
                                 id="a1"
                                 x3="-2.125024"
                                 y3="-1.773285"
                                 z3="1.887954">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="5.686278"
                                 y3="1.125512"
                                 z3="0.7782">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a3"
                                 x3="11.558738"
                                 y3="-1.825753"
                                 z3="-0.724717">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-1.036777"
                                 y3="0.326994"
                                 z3="0.128254">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="6.210512"
                                 y3="-0.265909"
                                 z3="-0.608224">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="6.373929"
                                 y3="2.547188"
                                 z3="0.38888">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="5.892151"
                                 y3="0.482748"
                                 z3="2.257321">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="-6.673659"
                                 y3="-0.25397"
                                 z3="-0.293471">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="-8.943553"
                                 y3="0.644756"
                                 z3="0.14854">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a10"
                                 x3="-8.573534"
                                 y3="-1.200729"
                                 z3="-1.429291">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a11"
                                 x3="-6.429006"
                                 y3="-1.956653"
                                 z3="-1.937918">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a12"
                                 x3="-10.636244"
                                 y3="-0.12347"
                                 z3="-1.281575">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-7.621983"
                                 y3="0.404999"
                                 z3="0.742941">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-7.035788"
                                 y3="1.761169"
                                 z3="1.17789">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-7.757749"
                                 y3="-0.554616"
                                 z3="1.958936">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-5.24751"
                                 y3="-0.099969"
                                 z3="-0.211077">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-7.256879"
                                 y3="-1.131419"
                                 z3="-1.202782">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-9.342956"
                                 y3="-0.198895"
                                 z3="-0.795554">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-4.480045"
                                 y3="-0.908248"
                                 z3="0.67367">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-4.582915"
                                 y3="0.861755"
                                 z3="-1.009734">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-2.418607"
                                 y3="0.23626"
                                 z3="-0.035801">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-3.090758"
                                 y3="-0.733954"
                                 z3="0.753486">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-3.185428"
                                 y3="1.031132"
                                 z3="-0.92523">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-0.312256"
                                 y3="1.331066"
                                 z3="-0.65357">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="1.158521"
                                 y3="1.251875"
                                 z3="-0.284239">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="3.865262"
                                 y3="1.169645"
                                 z3="0.347339">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="2.066064"
                                 y3="2.134622"
                                 z3="-0.924255">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="1.629872"
                                 y3="0.329292"
                                 z3="0.680664">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="3.440971"
                                 y3="2.100456"
                                 z3="-0.615606">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="3.00406"
                                 y3="0.278419"
                                 z3="1.004636">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="7.54822"
                                 y3="-0.618733"
                                 z3="-0.596697">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a32"
                                 x3="7.991669"
                                 y3="-1.693915"
                                 z3="0.228316">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a33"
                                 x3="8.469294"
                                 y3="0.06951"
                                 z3="-1.439877">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a34"
                                 x3="9.336464"
                                 y3="-2.105598"
                                 z3="0.183575">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a35"
                                 x3="9.815119"
                                 y3="-0.337903"
                                 z3="-1.490899">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a36"
                                 x3="10.214695"
                                 y3="-1.417127"
                                 z3="-0.67718">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-7.754067"
                                 y3="2.226754"
                                 z3="1.872241">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-6.06299"
                                 y3="1.652759"
                                 z3="1.688289">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-6.924714"
                                 y3="2.429384"
                                 z3="0.307276">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-8.491878"
                                 y3="-0.132495"
                                 z3="2.666754">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-8.126273"
                                 y3="-1.542602"
                                 z3="1.629576">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-6.794886"
                                 y3="-0.679376"
                                 z3="2.487835">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-4.972911"
                                 y3="-1.66518"
                                 z3="1.290388">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-5.173225"
                                 y3="1.478107"
                                 z3="-1.694394">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-2.700002"
                                 y3="1.785029"
                                 z3="-1.551362">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-6.875202"
                                 y3="-2.540263"
                                 z3="-2.64094">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-5.434074"
                                 y3="-2.036108"
                                 z3="-1.747875">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-0.449789"
                                 y3="1.134322"
                                 z3="-1.737829">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-0.713376"
                                 y3="2.342101"
                                 z3="-0.429983">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-10.902881"
                                 y3="-0.718393"
                                 z3="-2.059817">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-11.276897"
                                 y3="0.556181"
                                 z3="-0.882834">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="1.70446"
                                 y3="2.854299"
                                 z3="-1.668524">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="0.919801"
                                 y3="-0.34208"
                                 z3="1.169182">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="4.155108"
                                 y3="2.781097"
                                 z3="-1.088673">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="3.387877"
                                 y3="-0.418746"
                                 z3="1.755713">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="7.269689"
                                 y3="-2.189029"
                                 z3="0.884128">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a57"
                                 x3="8.107987"
                                 y3="0.906258"
                                 z3="-2.044772">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a58"
                                 x3="9.708203"
                                 y3="-2.930947"
                                 z3="0.797086">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a59"
                                 x3="10.545802"
                                 y3="0.161712"
                                 z3="-2.132988">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a22" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a26" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a3 a36" order="S"/>
                           <bond atomRefs2="a4 a24" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a5 a31" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a11 a46" order="S"/>
                           <bond atomRefs2="a11 a47" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a51" order="S"/>
                           <bond atomRefs2="a12 a50" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a14 a38" order="S"/>
                           <bond atomRefs2="a14 a39" order="S"/>
                           <bond atomRefs2="a14 a37" order="S"/>
                           <bond atomRefs2="a15 a42" order="S"/>
                           <bond atomRefs2="a15 a41" order="S"/>
                           <bond atomRefs2="a15 a40" order="S"/>
                           <bond atomRefs2="a16 a19" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a19 a22" order="S"/>
                           <bond atomRefs2="a19 a43" order="S"/>
                           <bond atomRefs2="a20 a23" order="S"/>
                           <bond atomRefs2="a20 a44" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a23 a45" order="S"/>
                           <bond atomRefs2="a24 a25" order="S"/>
                           <bond atomRefs2="a24 a48" order="S"/>
                           <bond atomRefs2="a24 a49" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a25 a28" order="S"/>
                           <bond atomRefs2="a26 a29" order="S"/>
                           <bond atomRefs2="a26 a30" order="S"/>
                           <bond atomRefs2="a27 a29" order="S"/>
                           <bond atomRefs2="a27 a52" order="S"/>
                           <bond atomRefs2="a28 a30" order="S"/>
                           <bond atomRefs2="a28 a53" order="S"/>
                           <bond atomRefs2="a29 a54" order="S"/>
                           <bond atomRefs2="a30 a55" order="S"/>
                           <bond atomRefs2="a31 a32" order="S"/>
                           <bond atomRefs2="a31 a33" order="S"/>
                           <bond atomRefs2="a32 a34" order="S"/>
                           <bond atomRefs2="a32 a56" order="S"/>
                           <bond atomRefs2="a33 a35" order="S"/>
                           <bond atomRefs2="a33 a57" order="S"/>
                           <bond atomRefs2="a34 a36" order="S"/>
                           <bond atomRefs2="a34 a58" order="S"/>
                           <bond atomRefs2="a35 a36" order="S"/>
                           <bond atomRefs2="a35 a59" order="S"/>
                        </bondArray>
                        <formula concise="C24H23ClFN5O4S"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">508.80430319999965</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C24H23ClFN5O4S/c1-24(2)30-22(27)29-23(28)31(24)17-7-12-21(20(25)13-17)34-14-15-3-10-19(11-4-15)36(32,33)35-18-8-5-16(26)6-9-18/h3-13H,14,27-28H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,15,27,28,34,35,20,32,33,29,30,23,19,24,25,36,16,31,26,22,21,18,17,13,1,3,12,11,10,9,8,6,7,4,5,2/E:(1,2)(3,4)(5,6)(8,9)(10,11)(32,33)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,29.2,30.2,32.1,33.1/rA:59ClSFOOO1O1NN2N2NNCCCC3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s2;s2;;;;;;s8s9;s13;s13;s8;s8s10s11;s9s10s12;s16;s16;s4;s1s19s21;s20s21;s4;s24;s2;s25;s25;s26s27;s26s28;s5;s31;s31;s32;s33;s3s34s35;s14;s14;s14;s15;s15;s15;s19;s20;s23;s11;s11;s24;s24;s12;s12;s27;s28;s29;s30;s32;s33;s34;s35;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3350165 0.0216515 0.0214561</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= 36585 NPrTT= 185959 LenC2= 21921 LenP2D= 65069.</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= 422 RedAO= T EigKep= 4.45D-04 NBF= 422</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 422 1.00D-06 EigRej= -1.00D+00 NBFU= 422</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= 348 350 351 351 351 MxSgAt= 59 MxSgA2= 59.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-2457.68796487408</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2457.75099219438</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.063027320303</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2431.39733642232</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">26.353655772066</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2457.53245877011</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-26.135122347794</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2452.68843165932</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">4.844027110793</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2458.60082894007</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-5.912397280753</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2458.60890282743</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.008073887356</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2457.51345402845</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.095448798975</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2458.62521306941</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.111759040960</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2458.63926673879</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.014053669376</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2458.64082263861</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001555899817</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2458.64099983642</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000177197811</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2458.64105425795</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000054421537</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2458.64108639489</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000032136938</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2458.64109748662</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000011091733</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2458.64111265291</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000015166284</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2458.64102119285</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000091460063</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2458.64103446588</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000013273033</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2458.64101917252</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000015293356</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2458.64103693251</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000017759983</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2458.64103962212</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002689614</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2458.64103974827</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000126146</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2458.64103975165</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003383</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2458.64103975401</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002358</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2458.64103975412</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000111</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2458.64103975410</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000015</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">-2458.64103975</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">26</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">2.448703310515e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.332467534416e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">4.642506608837e+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=      558676 IEndB=      558676 NGot=   939524096 MDV=   939160567</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939160567 LenY=   938982042</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    59.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     60 centers per pass.</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1002.minotr">
                  <list cmlx:templateRef="l1002">
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="4">Minotr: Closed shell wavefunction.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=11111111111111111111111111111111111111111111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="3">Direct CPHF calculation.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to electric field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">with respect to dipole field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to nuclear coordinates.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">MDV= 939523080 using IRadAn= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Generate precomputed XC quadrature information.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">IRaf= 490000000 NMat= 180 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 180 NMatS0= 180 NMatT0= 0 NMatD0= 180 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Integrals replicated using symmetry in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 180 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">177 vectors produced by pass 0 Test12= 3.92D-14 1.00D-09 XBig12= 1.67D+03 2.58D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 177 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">177 vectors produced by pass 1 Test12= 3.92D-14 1.00D-09 XBig12= 6.32D+02 5.55D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">177 vectors produced by pass 2 Test12= 3.92D-14 1.00D-09 XBig12= 2.72D+00 2.83D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">177 vectors produced by pass 3 Test12= 3.92D-14 1.00D-09 XBig12= 2.00D-03 5.66D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">149 vectors produced by pass 4 Test12= 3.92D-14 1.00D-09 XBig12= 7.67D-07 9.64D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">29 vectors produced by pass 5 Test12= 3.92D-14 1.00D-09 XBig12= 1.07D-10 1.21D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 3.92D-14 1.00D-09 XBig12= 3.25D-14 3.05D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 4.26D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 889 with 180 vectors.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">FullF1: Do perturbations 1 to 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Isotropic polarizability for W= 0.000000 408.92 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">668.811 -55.522 289.616 -3.594 -26.347 268.343</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">1056.587 -133.031 682.622 -40.650 -73.766 617.377</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">PT13470.100S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-03-27T19:52:26.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="138">-100.72100 -88.29999 -24.28699 -18.83053 -18.80265 -18.79111 -18.79099 -14.03329 -14.02231 -13.99209 -13.96816 -13.94938 -10.01321 -10.00854 -10.00597 -9.99798 -9.98888 -9.97921 -9.97815 -9.97795 -9.97406 -9.97075 -9.96112 -9.95358 -9.95130 -9.94865 -9.94357 -9.94237 -9.94090 -9.93790 -9.93485 -9.93465 -9.93398 -9.93372 -9.88006 -9.87889 -9.19979 -7.89206 -7.02585 -7.01180 -7.01122 -5.91234 -5.91022 -5.90848 -1.11609 -1.01200 -0.99122 -0.93956 -0.92962 -0.90021 -0.86445 -0.84425 -0.82997 -0.82295 -0.79899 -0.79156 -0.77784 -0.77132 -0.75737 -0.71985 -0.70928 -0.70883 -0.70091 -0.68640 -0.68055 -0.66959 -0.63397 -0.61851 -0.60148 -0.59125 -0.58698 -0.58515 -0.56440 -0.55828 -0.55601 -0.55039 -0.51983 -0.51603 -0.50534 -0.49636 -0.49433 -0.48540 -0.47547 -0.46839 -0.46204 -0.46192 -0.45634 -0.44856 -0.44618 -0.43680 -0.43047 -0.42599 -0.42219 -0.41633 -0.40963 -0.40925 -0.40690 -0.40667 -0.40551 -0.40192 -0.39880 -0.39384 -0.38844 -0.38776 -0.36895 -0.36563 -0.36141 -0.35878 -0.35442 -0.35114 -0.34630 -0.33957 -0.33579 -0.33086 -0.32316 -0.31944 -0.31826 -0.31471 -0.31155 -0.30770 -0.30405 -0.29221 -0.28346 -0.27261 -0.27151 -0.26556 -0.26192 -0.26118 -0.25451 -0.25230 -0.24538 -0.24418 -0.22841 -0.22389 -0.22144 -0.19709 -0.17830 -0.16713</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="284">-0.15312 -0.09460 -0.07718 -0.07240 -0.06484 -0.06310 -0.05064 -0.04089 -0.03897 -0.02162 -0.00468 0.00438 0.02388 0.03944 0.05422 0.05724 0.05751 0.06069 0.06382 0.07332 0.07917 0.08185 0.08623 0.09362 0.09970 0.10047 0.11050 0.11376 0.11871 0.12343 0.12429 0.12636 0.13020 0.13157 0.13422 0.13508 0.13835 0.14576 0.14846 0.15240 0.15766 0.16081 0.16254 0.16964 0.17567 0.17724 0.18109 0.18905 0.19274 0.19384 0.20073 0.20154 0.20908 0.20982 0.21496 0.21988 0.22196 0.23311 0.23483 0.23804 0.24828 0.25175 0.25393 0.25641 0.26153 0.26873 0.27090 0.27125 0.28517 0.28786 0.29117 0.29574 0.29741 0.30210 0.30633 0.30906 0.31062 0.31494 0.31545 0.31744 0.31997 0.32360 0.32922 0.33050 0.33533 0.33748 0.34169 0.34302 0.34658 0.34959 0.35037 0.36417 0.36669 0.36803 0.36941 0.37261 0.37489 0.37727 0.37898 0.38126 0.38240 0.38530 0.38819 0.39090 0.39345 0.39628 0.39900 0.40181 0.40307 0.40812 0.41367 0.42049 0.42541 0.42853 0.43283 0.43684 0.44378 0.45237 0.45943 0.46389 0.46628 0.47507 0.47764 0.48448 0.48555 0.49730 0.50606 0.50863 0.51095 0.52212 0.52648 0.54333 0.55274 0.55830 0.56272 0.56674 0.57294 0.57885 0.58683 0.59017 0.59468 0.59550 0.60347 0.61033 0.61282 0.61458 0.62531 0.62901 0.63587 0.64268 0.66114 0.66927 0.68012 0.68282 0.68751 0.69035 0.69588 0.70190 0.70958 0.71572 0.72043 0.73056 0.73935 0.75319 0.76418 0.76706 0.77868 0.78642 0.79870 0.80662 0.81692 0.82963 0.83670 0.84416 0.84768 0.86297 0.86468 0.87587 0.87926 0.88550 0.88882 0.89754 0.89936 0.91269 0.91727 0.92588 0.93099 0.93652 0.94170 0.95025 0.95640 0.95732 0.96705 0.97762 0.98358 0.98621 0.99569 1.01251 1.01435 1.02214 1.02549 1.03171 1.03721 1.05190 1.05770 1.06620 1.08069 1.09111 1.10090 1.10402 1.14302 1.14774 1.15089 1.15882 1.15982 1.16357 1.17082 1.20479 1.20818 1.23806 1.26103 1.28286 1.28800 1.29688 1.33302 1.34655 1.35466 1.37120 1.40484 1.40924 1.42707 1.43931 1.46821 1.49414 1.50826 1.51576 1.56348 1.71373 1.80494 1.92394 5.06076 5.10065 5.11909 5.86230 5.89737 5.90496 7.35871 8.83108 22.22520 22.26333 22.29859 22.42157 22.46406 22.47014 22.48633 22.51182 22.53833 22.54214 22.54475 22.55920 22.57148 22.58168 22.61593 22.62382 22.64651 22.64888 22.65598 22.67890 22.68945 22.73474 22.74589 22.76329 31.46548 31.48321 31.56492 31.58531 31.59029 41.39434 41.41776 41.53350 41.53805 52.97744 191.59733 217.73632</array>
                     <module cmlx:templateRef="l601.state">
                        <scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
                     </module>
                     <module cmlx:templateRef="mulliken">
                        <module cmlx:templateRef="l601.mullik">
                           <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                           <list cmlx:templateRef="row">
                              <array dataType="xsd:integer" dictRef="cc:serial" size="59">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="59">Cl S F 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 H H H H H H H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="59">-0.025016 0.947402 -0.195014 -0.275388 -0.390509 -0.496631 -0.494401 -0.317349 -0.093777 -0.172120 -0.632893 -0.613619 0.188187 -0.705729 -0.684608 0.353139 0.229127 -0.022217 -0.313464 -0.377839 0.510032 -0.344100 -0.325907 -0.388237 0.391987 -0.063396 -0.348629 -0.380540 -0.245981 -0.227658 0.306256 -0.281168 -0.285433 -0.326383 -0.325995 0.325709 0.243937 0.205129 0.227415 0.238385 0.232568 0.209189 0.283972 0.263263 0.257020 0.335941 0.339138 0.233276 0.235635 0.321180 0.317032 0.242210 0.299434 0.285645 0.284154 0.262350 0.261059 0.262291 0.261940</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">Cl S F 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</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="36">-0.025016 0.947402 -0.195014 -0.275388 -0.390509 -0.496631 -0.494401 -0.317349 -0.093777 -0.172120 0.042186 0.024594 0.188187 -0.029247 -0.004466 0.353139 0.229127 -0.022217 -0.029493 -0.114576 0.510032 -0.344100 -0.068886 0.080674 0.391987 -0.063396 -0.106419 -0.081106 0.039664 0.056496 0.306256 -0.018818 -0.024374 -0.064092 -0.064055 0.325709</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-1.15793342e+00 2.32729128e-02 -1.90497106e+00</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">6.68810758e+02 -5.55222252e+01 2.89615781e+02 -3.59420482e+00 -2.63474479e+01 2.68343002e+02</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-4.6878 -3.9426 -0.0014 -0.0012 -0.0002 2.2235 4.6664 5.7948 11.6892</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="171">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
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                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,15,27,28,34,35,20,32,33,29,30,23,19,24,25,36,16,31,26,22,21,18,17,13,1,3,12,11,10,9,8,6,7,4,5,2/E:(1,2)(3,4)(5,6)(8,9)(10,11)(32,33)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,29.2,30.2,32.1,33.1/rA:59ClSFOOO1O1NN2N2NNCCCC3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s2;s2;;;;;;s8s9;s13;s13;s8;s8s10s11;s9s10s12;s16;s16;s4;s1s19s21;s20s21;s4;s24;s2;s25;s25;s26s27;s26s28;s5;s31;s31;s32;s33;s3s34s35;s14;s14;s14;s15;s15;s15;s19;s20;s23;s11;s11;s24;s24;s12;s12;s27;s28;s29;s30;s32;s33;s34;s35;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
