<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:g="http://www.iochem-bd.org/dictionary/gaussian/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:compchem="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        convention="convention:compchem"
        id="gaussian.log">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2023</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000173972</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">23-Sep-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="S" id="a1" x3="1.8747" y3="2.0764" z3="0.5201"/>
                  <atom elementType="O"
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                        x3="-1.5430"
                        y3="-1.0739"
                        z3="0.6114"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-3.3594"
                        y3="1.5109"
                        z3="0.7926"/>
                  <atom elementType="O"
                        id="a4"
                        x3="3.2435"
                        y3="-1.5584"
                        z3="2.2828"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-2.9022"
                        y3="1.9431"
                        z3="-1.4356"/>
                  <atom elementType="O"
                        id="a6"
                        x3="-4.9025"
                        y3="0.1102"
                        z3="-0.4035"/>
                  <atom elementType="O"
                        id="a7"
                        x3="-4.5235"
                        y3="-1.3687"
                        z3="1.3182"/>
                  <atom elementType="N"
                        id="a8"
                        x3="-0.5640"
                        y3="1.0635"
                        z3="0.7956"/>
                  <atom elementType="N"
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                        x3="1.7158"
                        y3="-0.9852"
                        z3="0.6356"/>
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                        id="a10"
                        x3="4.4579"
                        y3="-3.3076"
                        z3="0.5230"/>
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                        x3="0.6718"
                        y3="1.1994"
                        z3="1.5449"/>
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                        y3="-0.3431"
                        z3="1.5201"/>
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                        x3="-0.6906"
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                        x3="-1.2194"
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                        x3="-0.6228"
                        y3="3.3115"
                        z3="0.0596"/>
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                        x3="0.8427"
                        y3="3.5765"
                        z3="0.3970"/>
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                        id="a17"
                        x3="2.9053"
                        y3="-1.5490"
                        z3="1.1002"/>
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                        id="a18"
                        x3="-2.5776"
                        y3="1.8523"
                        z3="-0.2626"/>
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                        z3="-0.4897"/>
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                        y3="-0.2879"
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                        y3="-0.9552"
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                        z3="-2.0334"/>
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                        z3="-1.5551"/>
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                        x3="-4.8391"
                        y3="-3.5989"
                        z3="-0.2900"/>
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                        id="a30"
                        x3="5.2048"
                        y3="0.6678"
                        z3="-2.1421"/>
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                        x3="6.8663"
                        y3="0.0006"
                        z3="-0.5200"/>
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                        x3="6.4754"
                        y3="0.8120"
                        z3="-1.5851"/>
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                        x3="0.5205"
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                        z3="2.5458"/>
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                        y3="-0.7925"
                        z3="2.5211"/>
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                        x3="1.5350"
                        y3="-1.0173"
                        z3="-0.3651"/>
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                        id="a36"
                        x3="1.2950"
                        y3="4.1958"
                        z3="-0.3850"/>
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                        id="a37"
                        x3="0.9049"
                        y3="4.1302"
                        z3="1.3402"/>
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                        id="a38"
                        x3="-1.1545"
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                        z3="-1.4703"/>
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                        z3="-0.5999"/>
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                        z3="1.4338"/>
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                        x3="-5.1955"
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                        z3="0.0315"/>
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                        x3="3.3380"
                        y3="-0.3898"
                        z3="-2.0771"/>
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                        id="a47"
                        x3="6.3161"
                        y3="-1.5590"
                        z3="0.8291"/>
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                        y3="-2.8136"
                        z3="-2.7983"/>
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                        id="a49"
                        x3="-2.8952"
                        y3="-2.0905"
                        z3="-1.6188"/>
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                        id="a50"
                        x3="-3.9991"
                        y3="-1.0644"
                        z3="-2.5351"/>
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                        id="a51"
                        x3="-6.5523"
                        y3="-2.8649"
                        z3="-2.2855"/>
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                        id="a52"
                        x3="-6.4825"
                        y3="-1.1111"
                        z3="-2.0703"/>
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                        id="a53"
                        x3="-7.1397"
                        y3="-2.1251"
                        z3="-0.7853"/>
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                        id="a54"
                        x3="-4.9778"
                        y3="-4.3937"
                        z3="-1.0315"/>
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                        id="a55"
                        x3="-3.8517"
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                        z3="0.1658"/>
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                        id="a56"
                        x3="-5.5873"
                        y3="-3.7418"
                        z3="0.4983"/>
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                        id="a57"
                        x3="4.9000"
                        y3="1.3002"
                        z3="-2.9708"/>
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                        id="a58"
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                        y3="0.1163"
                        z3="-0.0839"/>
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                        id="a59"
                        x3="7.1599"
                        y3="1.5571"
                        z3="-1.9799"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a16" order="S"/>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a3 a23" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a4 a17" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a6 a23" order="S"/>
                  <bond atomRefs2="a6 a26" order="S"/>
                  <bond atomRefs2="a7 a26" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a9 a35" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a10 a42" order="S"/>
                  <bond atomRefs2="a10 a43" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a33" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a34" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a16 a37" order="S"/>
                  <bond atomRefs2="a16 a36" order="S"/>
                  <bond atomRefs2="a17 a20" order="S"/>
                  <bond atomRefs2="a19 a38" order="S"/>
                  <bond atomRefs2="a19 a39" order="S"/>
                  <bond atomRefs2="a19 a40" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a41" order="S"/>
                  <bond atomRefs2="a21 a25" order="S"/>
                  <bond atomRefs2="a21 a24" order="S"/>
                  <bond atomRefs2="a22 a28" order="S"/>
                  <bond atomRefs2="a22 a29" order="S"/>
                  <bond atomRefs2="a22 a27" order="S"/>
                  <bond atomRefs2="a22 a26" order="S"/>
                  <bond atomRefs2="a23 a44" order="S"/>
                  <bond atomRefs2="a23 a45" order="S"/>
                  <bond atomRefs2="a24 a30" order="S"/>
                  <bond atomRefs2="a24 a46" order="S"/>
                  <bond atomRefs2="a25 a31" order="S"/>
                  <bond atomRefs2="a25 a47" order="S"/>
                  <bond atomRefs2="a27 a50" order="S"/>
                  <bond atomRefs2="a27 a48" order="S"/>
                  <bond atomRefs2="a27 a49" order="S"/>
                  <bond atomRefs2="a28 a53" order="S"/>
                  <bond atomRefs2="a28 a52" order="S"/>
                  <bond atomRefs2="a28 a51" order="S"/>
                  <bond atomRefs2="a29 a55" order="S"/>
                  <bond atomRefs2="a29 a56" order="S"/>
                  <bond atomRefs2="a29 a54" order="S"/>
                  <bond atomRefs2="a30 a32" order="S"/>
                  <bond atomRefs2="a30 a57" order="S"/>
                  <bond atomRefs2="a31 a32" order="S"/>
                  <bond atomRefs2="a31 a58" order="S"/>
                  <bond atomRefs2="a32 a59" order="S"/>
               </bondArray>
               <formula concise="C 22 H 27 N 3 O 6 S 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">434.3168999999997</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/C22H27N3O6S/c1-12-10-32-19-15(24-17(26)14(23)13-8-6-5-7-9-13)18(27)25(19)16(12)20(28)30-11-31-21(29)22(2,3)4/h5-9,14-15,19,24H,10-11,23H2,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,27,28,29,32,30,31,24,25,16,23,15,21,20,12,14,17,13,11,18,26,22,10,9,8,4,2,5,7,3,6,1/E:(2,3,4)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,12.3,13.3,16.3,17.3,18.3,20.3,21.3,26.1,27.1,28.1,29.1/rA:59SO1OO1O1OO1NNNCCC3C3C3CC3C3CCC3CCC3C3C3CCCC3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s1s8;s9s11;s2s8s12;s8;s14;s1s15;s4s9;s3s5s14;s15;s10s17;s20;;s3s6;s21;s21;s6s7s22;s22;s22;s22;s24;s25;s30s31;s11;s12;s9;s16;s16;s19;s19;s19;s20;s10;s10;s23;s23;s24;s25;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s31;s32;/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-4253.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=000173972.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7500MB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000173972</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
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                            dataType="xsd:integer"
                            dictRef="x:x"
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                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="59">32 16 16 16 16 16 16 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="59">31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="59">0 0 0 0 0 0 0 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="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="61">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="61">1 1 2 3 3 4 5 6 6 7 8 8 8 9 9 9 10 10 10 11 11 12 12 14 14 15 15 16 16 17 19 19 19 20 20 21 21 22 22 22 22 23 23 24 24 25 25 27 27 27 28 28 28 29 29 29 30 30 31 31 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="61">11 16 13 18 23 17 18 23 26 26 11 13 14 12 17 35 20 42 43 12 33 13 34 15 18 16 19 36 37 20 38 39 40 21 41 24 25 26 27 28 29 44 45 30 46 31 47 48 49 50 51 52 53 54 55 56 32 57 32 58 59</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="61">1.8073 1.825 1.2088 1.3569 1.4374 1.23 1.2205 1.4371 1.3664 1.225 1.4516 1.3508 1.358 1.4626 1.3959 1.0174 1.4657 1.0198 1.0198 1.5444 1.0964 1.5554 1.0973 1.3544 1.4653 1.527 1.5099 1.0953 1.0955 1.5247 1.0955 1.0947 1.0934 1.5147 1.0973 1.395 1.395 1.5317 1.5344 1.5372 1.5347 1.0959 1.0959 1.3949 1.0867 1.3949 1.0864 1.0958 1.0955 1.0959 1.0958 1.0959 1.0962 1.0958 1.0963 1.0962 1.3948 1.0861 1.3949 1.0861 1.0861</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="61">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="108">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="108">11 18 23 11 11 13 12 12 17 20 20 42 1 1 1 8 8 12 9 9 9 11 11 13 2 2 8 8 8 15 14 14 16 1 1 1 15 15 36 4 4 9 3 3 5 15 15 15 38 38 39 10 10 10 17 17 21 20 20 24 26 26 26 27 27 28 3 3 3 6 6 44 21 21 30 21 21 31 6 6 7 22 22 22 48 48 49 22 22 22 51 51 52 22 22 22 54 54 55 24 24 32 25 25 32 30 30 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="108">1 3 6 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 29 29 29 29 29 29 30 30 30 31 31 31 32 32 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="108">16 23 26 13 14 14 17 35 35 42 43 43 8 12 33 12 33 33 11 13 34 13 34 34 8 12 12 15 18 18 16 19 19 15 36 37 36 37 37 9 20 20 5 14 14 38 39 40 39 40 40 17 21 41 21 41 41 24 25 25 27 28 29 28 29 29 6 44 45 44 45 45 30 46 46 31 47 47 7 22 22 48 49 50 49 50 50 51 52 53 52 53 53 54 55 56 55 56 56 32 57 57 32 58 58 31 59 59</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="108">93.4825 116.0589 116.4745 97.126 123.7747 139.0992 122.8382 119.3784 117.7777 109.4669 109.4655 105.7616 108.6247 116.3904 115.025 86.4424 112.9363 113.8833 118.6337 113.5572 111.9405 85.3871 113.222 111.4601 134.1624 136.0901 89.5922 121.471 116.9796 121.4851 123.3781 124.5836 112.0342 114.5173 106.2252 108.9827 109.6754 109.4174 107.7876 123.8735 123.1824 112.9374 127.7983 108.6084 123.5931 110.0136 110.1851 113.1948 108.4824 106.775 108.0274 107.7612 112.39 106.9939 110.8863 109.4335 109.2654 120.0016 120.0097 119.9887 109.6334 109.5012 109.3127 108.9567 110.4409 108.9782 113.4258 108.4266 109.1638 110.4626 108.1363 107.0268 120.0094 120.7477 119.2429 119.998 121.8581 118.1355 125.1482 110.3897 124.4599 111.1526 110.9811 111.8863 107.7945 107.6269 107.1972 111.2411 111.7654 110.9486 107.5763 107.9548 107.157 111.2385 111.1598 111.368 107.676 107.7985 107.4139 119.9943 119.9953 120.0104 120.0041 120.0254 119.97 120.0056 119.9926 120.0018</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="108">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="150">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="150">16 16 16 11 11 11 23 23 18 18 18 26 26 26 23 23 13 13 13 14 14 14 11 11 14 14 11 11 13 13 17 17 17 35 35 35 12 12 35 35 42 42 42 43 43 43 1 1 1 8 8 8 33 33 33 9 9 11 11 34 34 8 8 18 18 8 8 15 15 14 14 14 19 19 19 14 14 14 16 16 16 4 4 4 9 9 9 10 10 17 17 41 41 20 20 25 25 20 20 24 24 27 27 28 28 29 29 26 26 26 28 28 28 29 29 29 26 26 26 27 27 27 29 29 29 26 26 26 27 27 27 28 28 28 21 21 46 46 21 21 47 47 24 24 57 57 25 25 58 58</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="150">1 1 1 1 1 1 3 3 3 3 3 6 6 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 20 20 20 20 20 20 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 24 24 24 24 25 25 25 25 30 30 30 30 31 31 31 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="150">11 11 11 16 16 16 18 18 23 23 23 23 23 23 26 26 11 11 11 11 11 11 13 13 13 13 14 14 14 14 12 12 12 12 12 12 17 17 17 17 20 20 20 20 20 20 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 15 15 15 15 18 18 18 18 16 16 16 16 16 16 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 24 24 24 24 25 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 27 27 27 28 28 28 28 28 28 28 28 28 29 29 29 29 29 29 29 29 29 30 30 30 30 31 31 31 31 32 32 32 32 32 32 32 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="150">8 12 33 15 36 37 5 14 6 44 45 3 44 45 7 22 1 12 33 1 12 33 2 12 2 12 15 18 15 18 11 13 34 11 13 34 4 20 4 20 17 21 41 17 21 41 9 13 34 9 13 34 9 13 34 2 8 2 8 2 8 16 19 16 19 3 5 3 5 1 36 37 1 36 37 38 39 40 38 39 40 10 21 41 10 21 41 24 25 24 25 24 25 30 46 30 46 31 47 31 47 6 7 6 7 6 7 48 49 50 48 49 50 48 49 50 51 52 53 51 52 53 51 52 53 54 55 56 54 55 56 54 55 56 32 57 32 57 32 58 32 58 31 59 31 59 30 59 30 59</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="150">60.9919 156.3931 -66.6831 -46.6939 -167.9008 76.2145 -0.0037 -179.8626 61.1786 -175.7323 -59.4664 78.0863 -43.8755 -160.6899 -0.0101 -179.4877 126.3273 9.6476 -104.8197 -53.5934 -170.2731 75.2597 174.5857 -9.56 -5.515 170.3393 14.7626 -168.1114 -165.1172 12.0088 103.9653 -158.0974 -30.8033 -75.1453 22.7919 150.0861 -0.0059 -179.0925 179.1181 0.0315 60.0855 -177.4457 -57.509 175.5848 -61.9463 57.9904 -2.9987 -117.3784 131.2275 106.0494 -8.3303 -119.7245 -140.404 105.2163 -6.1778 65.3571 -110.3544 -175.3486 8.94 -62.187 122.1016 4.5797 -176.2119 -172.4168 6.7916 62.7367 -117.1294 -120.1377 59.9962 18.9646 138.2545 -103.7088 -160.3323 -41.0424 76.9943 128.5294 -111.9082 9.1726 -52.1837 67.3787 -171.5406 34.3451 -89.0448 150.3502 -146.561 90.049 -30.5559 149.3405 -30.6854 -89.9737 90.0003 30.7308 -149.2952 179.9865 -0.0215 0.0124 -179.9956 -179.9816 -1.0561 -0.0075 178.9179 60.004 -119.4779 -59.4834 121.0347 -178.8027 1.7154 177.9859 58.0302 -61.6596 -62.1931 177.8512 58.1613 57.4755 -62.4801 177.83 -176.5305 63.2011 -56.335 63.5667 -56.7018 -176.2378 -57.0053 -177.2737 63.1902 179.6476 -60.3694 59.3687 -59.6503 60.3327 -179.9292 60.0054 179.9884 -60.2735 -0.0095 -179.9486 179.9984 0.0592 -0.0003 179.7389 -178.9654 0.7739 0.0016 -179.9133 179.9407 0.0259 0.0033 179.9182 -179.7361 0.1788</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="150">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-06</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">329</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= 31375 NPrTT= 158955 LenC2= 24365 LenP2D= 71138.</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= 382 RedAO= T EigKep= 9.63D-04 NBF= 382</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 382 1.00D-06 EigRej= -1.00D+00 NBFU= 382</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 22 out of a maximum of 329</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"
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                            size="3">RFO step: Lambda=-5.42054263D-08.</array>
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                        <array dataType="xsd:double" dictRef="cc:newval" size="319">3.58116 3.58939 2.34278 2.65902 2.78338 2.39400 2.36699 2.74430 2.70237 2.35348 2.78883 2.69019 2.67820 2.72401 2.61631 1.93590 2.76396 1.93774 1.92952 2.98067 2.07868 2.96823 2.08582 2.60820 2.82253 2.87774 2.86362 2.08791 2.09162 2.94477 2.09094 2.09342 2.07738 2.89791 2.11917 2.67943 2.67829 2.89750 2.93668 2.94973 2.92495 2.07877 2.07805 2.67388 2.07556 2.66686 2.06941 2.08966 2.08330 2.08345 2.08877 2.08557 2.08918 2.08847 2.08626 2.08546 2.67095 2.07065 2.67644 2.07120 2.07086 1.61317 2.04176 2.02738 1.65499 2.20082 2.35633 2.12190 2.08881 2.07215 1.97185 2.00822 2.00768 1.92196 2.00806 1.90948 1.54293 2.00137 2.05446 2.09437 2.04290 1.88204 1.49056 1.95249 1.98092 2.32495 2.37668 1.58027 2.10157 2.03697 2.14404 2.15503 2.16459 1.96280 2.06920 1.82357 1.87796 1.90542 1.90899 1.86814 2.14050 2.11750 2.02394 2.15464 1.92091 2.20694 1.92426 1.92139 1.97046 1.87234 1.91252 1.85934 1.86063 1.96542 1.98187 1.97531 1.80811 1.86852 2.10326 2.09883 2.08095 1.92673 1.87412 1.89290 1.91745 1.92714 1.92469 1.91665 1.82162 1.92874 1.94332 1.84533 2.00884 2.10378 2.08898 2.09026 2.09904 2.06118 2.12276 2.12004 1.93559 2.22636 1.90189 1.93275 1.93939 1.90239 1.89821 1.88858 1.90285 1.93848 1.94317 1.89294 1.88669 1.89834 1.91087 1.93337 1.94387 1.89460 1.89782 1.88220 2.09340 2.09267 2.09709 2.10023 2.09162 2.09133 2.08889 2.09655 2.09771 0.95086 2.66059 -1.26387 -0.75988 -2.88544 1.41610 0.14913 -3.03023 1.55424 -2.64411 -0.47489 1.44167 -0.56706 -2.76050 0.09181 -3.09843 1.90255 -0.12490 -2.21828 -0.89053 -2.91798 1.27182 -2.96671 0.12538 -0.22605 2.86603 0.29317 -2.81190 -2.34628 0.83184 2.10731 -2.41302 -0.15479 -1.00629 0.75656 3.01479 -0.05969 3.02897 3.05417 -0.14036 0.49470 2.67090 -1.48502 2.84884 -1.25814 0.86912 0.23859 -1.83330 2.46894 2.18499 0.11311 -1.86785 -2.05277 2.15853 0.17758 0.85209 -2.23739 2.97225 -0.11723 -1.35841 1.83529 0.02161 -3.07471 3.12437 0.02805 0.41888 -2.76189 -2.68522 0.41719 0.35159 2.43525 -1.80915 -2.83060 -0.74694 1.29185 2.52859 -1.69223 0.38308 -0.57214 1.49021 -2.71766 -0.47088 -2.64101 1.62484 2.72290 0.55276 -1.46458 2.51653 -0.64335 -1.65478 1.46853 0.32630 -2.83358 3.11004 -0.05090 -0.01345 3.10879 -3.11037 0.05290 0.01317 -3.10674 0.84131 -2.35263 -1.24866 1.84058 2.95478 -0.23917 3.11070 1.01832 -1.08118 -1.10886 3.08194 0.98244 1.01775 -1.07463 3.10905 -3.13358 1.06475 -1.05358 1.05372 -1.03113 3.13372 -1.07435 3.12398 1.00565 3.09564 -1.09869 0.99615 -1.07433 1.01453 3.10937 1.04800 3.13686 -1.05149 0.00381 3.13646 -3.11841 0.01424 -0.00330 3.14069 3.11583 -0.02336 0.00619 3.13743 -3.12644 0.00480 -0.00646 -3.13769 3.13273 0.00150</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000072 0.000009 0.009411 0.002233</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.441322e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="61">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="61">1 1 2 3 3 4 5 6 6 7 8 8 8 9 9 9 10 10 10 11 11 12 12 14 14 15 15 16 16 17 19 19 19 20 20 21 21 22 22 22 22 23 23 24 24 25 25 27 27 27 28 28 28 29 29 29 30 30 31 31 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="61">11 16 13 18 23 17 18 23 26 26 11 13 14 12 17 35 20 42 43 12 33 13 34 15 18 16 19 36 37 20 38 39 40 21 41 24 25 26 27 28 29 44 45 30 46 31 47 48 49 50 51 52 53 54 55 56 32 57 32 58 59</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="61">1.8951 1.8994 1.2397 1.4071 1.4729 1.2669 1.2526 1.4522 1.4301 1.2454 1.4758 1.4236 1.4173 1.4414 1.3845 1.0244 1.4627 1.0254 1.0211 1.5773 1.1 1.5707 1.1038 1.3802 1.4936 1.5229 1.5153 1.1049 1.1068 1.5583 1.1065 1.1078 1.0993 1.5335 1.1214 1.4179 1.4173 1.5333 1.5541 1.5609 1.5478 1.1 1.0997 1.415 1.0983 1.4112 1.0951 1.1058 1.1024 1.1025 1.1053 1.1036 1.1055 1.1052 1.104 1.1036 1.4134 1.0957 1.4163 1.096 1.0959</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="61">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="108">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="108">11 18 23 11 11 13 12 12 17 20 20 42 1 1 1 8 8 12 9 9 9 11 11 13 2 2 8 8 8 15 14 14 16 1 1 1 15 15 36 4 4 9 3 3 5 15 15 15 38 38 39 10 10 10 17 17 21 20 20 24 26 26 26 27 27 28 3 3 3 6 6 44 21 21 30 21 21 31 6 6 7 22 22 22 48 48 49 22 22 22 51 51 52 22 22 22 54 54 55 24 24 32 25 25 32 30 30 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="108">1 3 6 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 29 29 29 29 29 29 30 30 30 31 31 31 32 32 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="108">16 23 26 13 14 14 17 35 35 42 43 43 8 12 33 12 33 33 11 13 34 13 34 34 8 12 12 15 18 18 16 19 19 15 36 37 36 37 37 9 20 20 5 14 14 38 39 40 39 40 40 17 21 41 21 41 41 24 25 25 27 28 29 28 29 29 6 44 45 44 45 45 30 46 46 31 47 47 7 22 22 48 49 50 49 50 50 51 52 53 52 53 53 54 55 56 55 56 56 32 57 57 32 58 58 31 59 59</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="108">92.4281 116.9841 116.1619 94.8216 126.0969 135.0012 121.5758 119.683 118.7225 112.9671 115.0522 115.0225 110.1156 115.0493 109.4018 88.4021 114.6753 117.7199 120.0057 117.0642 107.8385 85.4 111.859 113.4809 133.2124 136.1748 90.5402 120.409 116.7013 122.8542 123.4731 124.0261 112.457 118.561 104.4868 107.5995 109.171 109.3712 107.0345 122.6409 121.3269 115.9612 123.4488 110.0611 126.4508 110.2519 110.0839 112.9008 107.2691 109.5851 106.5367 106.6096 112.6109 113.5461 113.174 103.6024 107.0585 120.5107 120.2516 119.2295 110.3723 107.3985 108.4561 109.8628 110.4175 110.2759 109.8227 104.3702 110.5099 111.3418 105.7323 115.0917 120.5375 119.6884 119.7648 120.2662 118.0998 121.6219 121.4689 110.8943 127.5692 108.9707 110.7446 111.114 108.9999 108.7589 108.2057 109.0254 111.068 111.3344 108.4598 108.0973 108.7667 109.4853 110.7776 111.3747 108.5537 108.7354 107.84 119.9425 119.9014 120.1541 120.3341 119.8415 119.8242 119.6848 120.1231 120.1894</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="108">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="149">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="149">16 16 16 11 11 11 23 23 18 18 18 26 26 26 23 23 13 13 13 14 14 14 11 11 14 14 11 11 13 13 17 17 17 35 35 35 12 12 35 35 42 42 42 43 43 43 1 1 1 8 8 8 33 33 33 9 9 11 11 34 34 8 8 18 18 8 8 15 15 14 14 14 19 19 19 14 14 14 16 16 16 4 4 4 9 9 9 10 10 17 17 41 41 20 20 25 25 20 20 24 24 27 27 28 28 29 29 26 26 26 28 28 28 29 29 29 26 26 26 27 27 27 29 29 29 26 26 26 27 27 27 28 28 28 21 21 46 46 21 21 47 47 24 24 57 57 25 25 58</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="149">1 1 1 1 1 1 3 3 3 3 3 6 6 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 20 20 20 20 20 20 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 24 24 24 24 25 25 25 25 30 30 30 30 31 31 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="149">11 11 11 16 16 16 18 18 23 23 23 23 23 23 26 26 11 11 11 11 11 11 13 13 13 13 14 14 14 14 12 12 12 12 12 12 17 17 17 17 20 20 20 20 20 20 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 15 15 15 15 18 18 18 18 16 16 16 16 16 16 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 24 24 24 24 25 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 27 27 27 28 28 28 28 28 28 28 28 28 29 29 29 29 29 29 29 29 29 30 30 30 30 31 31 31 31 32 32 32 32 32 32 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="149">8 12 33 15 36 37 5 14 6 44 45 3 44 45 7 22 1 12 33 1 12 33 2 12 2 12 15 18 15 18 11 13 34 11 13 34 4 20 4 20 17 21 41 17 21 41 9 13 34 9 13 34 9 13 34 2 8 2 8 2 8 16 19 16 19 3 5 3 5 1 36 37 1 36 37 38 39 40 38 39 40 10 21 41 10 21 41 24 25 24 25 24 25 30 46 30 46 31 47 31 47 6 7 6 7 6 7 48 49 50 48 49 50 48 49 50 51 52 53 51 52 53 51 52 53 54 55 56 54 55 56 54 55 56 32 57 32 57 32 58 32 58 31 59 31 59 30 59 30</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="149">54.4824 152.4372 -72.413 -43.53 -165.3199 81.1404 8.5175 -173.6313 89.0289 -151.5187 -27.2392 82.6093 -32.4835 -158.1504 5.2527 -177.5237 108.9661 -7.1927 -127.1447 -51.0416 -167.2004 72.8475 -169.9702 7.2206 -12.9679 164.2228 16.8179 -161.0746 -134.3784 47.729 120.765 -138.2204 -8.8405 -57.6453 43.3693 172.7492 -3.4258 173.5439 174.9993 -8.031 28.3599 153.0465 -85.0746 163.2044 -72.109 49.7699 13.727 -105.0002 141.5204 125.2411 6.5139 -106.9655 -117.5571 123.7157 10.2363 48.8062 -128.237 170.2919 -6.7513 -77.8508 105.1061 1.2354 -176.1743 178.9941 1.5845 23.9491 -158.2799 -153.8872 23.8837 20.1352 139.5276 -103.6648 -162.1877 -42.7952 74.0124 144.7722 -97.076 21.8345 -32.89 85.2618 -155.8276 -26.9549 -151.2957 93.1172 156.0323 31.6914 -83.8956 144.1662 -36.8797 -94.8291 84.125 18.6832 -162.3626 178.1971 -2.9117 -0.7676 178.1236 -178.2142 3.032 0.7532 -178.0006 48.3284 -134.6595 -71.4191 105.593 169.4093 -13.5786 178.1898 58.3001 -61.9907 -63.5618 176.5486 56.2578 58.2843 -61.6054 178.1038 -179.5686 60.9748 -60.3966 60.3594 -59.0971 179.5314 -61.571 178.9724 57.601 177.3722 -62.9414 57.0832 -61.5747 58.1117 178.1363 60.0271 179.7135 -60.2619 0.2156 179.7033 -178.6748 0.8129 -0.1897 179.9477 178.5193 -1.3433 0.3554 179.7604 -179.131 0.274 -0.3691 -179.7737 179.4935</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="149">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S" id="a1" x3="1.8747" y3="2.0764" z3="0.5201">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.5430"
                                 y3="-1.0739"
                                 z3="0.6114">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-3.3594"
                                 y3="1.5109"
                                 z3="0.7926">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="3.2435"
                                 y3="-1.5584"
                                 z3="2.2828">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-2.9022"
                                 y3="1.9431"
                                 z3="-1.4356">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-4.9025"
                                 y3="0.1102"
                                 z3="-0.4035">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-4.5235"
                                 y3="-1.3687"
                                 z3="1.3182">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="-0.5640"
                                 y3="1.0635"
                                 z3="0.7956">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="1.7158"
                                 y3="-0.9852"
                                 z3="0.6356">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a10"
                                 x3="4.4579"
                                 y3="-3.3076"
                                 z3="0.5230">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.6718"
                                 y3="1.1994"
                                 z3="1.5449">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.7439"
                                 y3="-0.3431"
                                 z3="1.5201">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.6906"
                                 y3="-0.2753"
                                 z3="0.9226">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.2194"
                                 y3="2.1069"
                                 z3="0.2248">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-0.6228"
                                 y3="3.3115"
                                 z3="0.0596">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="0.8427"
                                 y3="3.5765"
                                 z3="0.3970">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="2.9053"
                                 y3="-1.5490"
                                 z3="1.1002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-2.5776"
                                 y3="1.8523"
                                 z3="-0.2626">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-1.3086"
                                 y3="4.5394"
                                 z3="-0.4897">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="3.7602"
                                 y3="-2.1371"
                                 z3="-0.0169">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="4.7158"
                                 y3="-1.0996"
                                 z3="-0.5688">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-4.9625"
                                 y3="-2.2109"
                                 z3="-0.9331">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-4.7349"
                                 y3="1.2217"
                                 z3="0.4919">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="4.3250"
                                 y3="-0.2879"
                                 z3="-1.6339">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="5.9866"
                                 y3="-0.9552"
                                 z3="-0.0118">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-4.7705"
                                 y3="-1.1360"
                                 z3="0.1411">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-3.9077"
                                 y3="-2.0344"
                                 z3="-2.0334">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-6.3612"
                                 y3="-2.0707"
                                 z3="-1.5551">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-4.8391"
                                 y3="-3.5989"
                                 z3="-0.2900">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="5.2048"
                                 y3="0.6678"
                                 z3="-2.1421">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="6.8663"
                                 y3="0.0006"
                                 z3="-0.5200">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a32"
                                 x3="6.4754"
                                 y3="0.8120"
                                 z3="-1.5851">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="0.5205"
                                 y3="1.6207"
                                 z3="2.5458">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="0.7410"
                                 y3="-0.7925"
                                 z3="2.5211">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="1.5350"
                                 y3="-1.0173"
                                 z3="-0.3651">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="1.2950"
                                 y3="4.1958"
                                 z3="-0.3850">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="0.9049"
                                 y3="4.1302"
                                 z3="1.3402">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-1.1545"
                                 y3="5.3884"
                                 z3="0.1852">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-0.8952"
                                 y3="4.7961"
                                 z3="-1.4703">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-2.3894"
                                 y3="4.4160"
                                 z3="-0.5999">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="3.1095"
                                 y3="-2.4958"
                                 z3="-0.8243">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="3.7741"
                                 y3="-3.9934"
                                 z3="0.8425">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="4.9814"
                                 y3="-3.7652"
                                 z3="-0.2230">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-5.2642"
                                 y3="1.0381"
                                 z3="1.4338">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-5.1955"
                                 y3="2.1031"
                                 z3="0.0315">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="3.3380"
                                 y3="-0.3898"
                                 z3="-2.0771">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="6.3161"
                                 y3="-1.5590"
                                 z3="0.8291">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-4.0000"
                                 y3="-2.8136"
                                 z3="-2.7983">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-2.8952"
                                 y3="-2.0905"
                                 z3="-1.6188">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-3.9991"
                                 y3="-1.0644"
                                 z3="-2.5351">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-6.5523"
                                 y3="-2.8649"
                                 z3="-2.2855">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-6.4825"
                                 y3="-1.1111"
                                 z3="-2.0703">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="-7.1397"
                                 y3="-2.1251"
                                 z3="-0.7853">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="-4.9778"
                                 y3="-4.3937"
                                 z3="-1.0315">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="-3.8517"
                                 y3="-3.7375"
                                 z3="0.1658">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="-5.5873"
                                 y3="-3.7418"
                                 z3="0.4983">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a57"
                                 x3="4.9000"
                                 y3="1.3002"
                                 z3="-2.9708">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a58"
                                 x3="7.8543"
                                 y3="0.1163"
                                 z3="-0.0839">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a59"
                                 x3="7.1599"
                                 y3="1.5571"
                                 z3="-1.9799">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a16" order="S"/>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a6 a23" order="S"/>
                           <bond atomRefs2="a6 a26" order="S"/>
                           <bond atomRefs2="a7 a26" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a9 a35" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a10 a42" order="S"/>
                           <bond atomRefs2="a10 a43" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a33" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a34" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a16 a37" order="S"/>
                           <bond atomRefs2="a16 a36" order="S"/>
                           <bond atomRefs2="a17 a20" order="S"/>
                           <bond atomRefs2="a19 a38" order="S"/>
                           <bond atomRefs2="a19 a39" order="S"/>
                           <bond atomRefs2="a19 a40" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a41" order="S"/>
                           <bond atomRefs2="a21 a25" order="S"/>
                           <bond atomRefs2="a21 a24" order="S"/>
                           <bond atomRefs2="a22 a28" order="S"/>
                           <bond atomRefs2="a22 a29" order="S"/>
                           <bond atomRefs2="a22 a27" order="S"/>
                           <bond atomRefs2="a22 a26" order="S"/>
                           <bond atomRefs2="a23 a44" order="S"/>
                           <bond atomRefs2="a23 a45" order="S"/>
                           <bond atomRefs2="a24 a30" order="S"/>
                           <bond atomRefs2="a24 a46" order="S"/>
                           <bond atomRefs2="a25 a31" order="S"/>
                           <bond atomRefs2="a25 a47" order="S"/>
                           <bond atomRefs2="a27 a50" order="S"/>
                           <bond atomRefs2="a27 a48" order="S"/>
                           <bond atomRefs2="a27 a49" order="S"/>
                           <bond atomRefs2="a28 a53" order="S"/>
                           <bond atomRefs2="a28 a52" order="S"/>
                           <bond atomRefs2="a28 a51" order="S"/>
                           <bond atomRefs2="a29 a55" order="S"/>
                           <bond atomRefs2="a29 a56" order="S"/>
                           <bond atomRefs2="a29 a54" order="S"/>
                           <bond atomRefs2="a30 a32" order="S"/>
                           <bond atomRefs2="a30 a57" order="S"/>
                           <bond atomRefs2="a31 a32" order="S"/>
                           <bond atomRefs2="a31 a58" order="S"/>
                           <bond atomRefs2="a32 a59" order="S"/>
                        </bondArray>
                        <formula concise="C 22 H 27 N 3 O 6 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">434.3168999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C22H27N3O6S/c1-12-10-32-19-15(24-17(26)14(23)13-8-6-5-7-9-13)18(27)25(19)16(12)20(28)30-11-31-21(29)22(2,3)4/h5-9,14-15,19,24H,10-11,23H2,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,27,28,29,32,30,31,24,25,16,23,15,21,20,12,14,17,13,11,18,26,22,10,9,8,4,2,5,7,3,6,1/E:(2,3,4)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,12.3,13.3,16.3,17.3,18.3,20.3,21.3,26.1,27.1,28.1,29.1/rA:59SO1OO1O1OO1NNNCCC3C3C3CC3C3CCC3CCC3C3C3CCCC3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s1s8;s9s11;s2s8s12;s8;s14;s1s15;s4s9;s3s5s14;s15;s10s17;s20;;s3s6;s21;s21;s6s7s22;s22;s22;s22;s24;s25;s30s31;s11;s12;s9;s16;s16;s19;s19;s19;s20;s10;s10;s23;s23;s24;s25;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s31;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2090586 0.0691277 0.0587241</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="117">-18.75729 -18.74041 -14.06504 -14.03920 -13.97919 -10.05087 -10.02351 -10.02160 -10.01770 -10.00319 -9.98282 -9.96795 -9.96569 -9.94678 -9.94419 -9.94382 -9.91826 -9.91255 -9.91040 -9.90322 -9.90183 -9.89967 -9.89813 -9.89345 -9.87907 -9.87186 -9.86938 -7.69814 -5.72101 -5.71690 -5.70633 -1.06819 -1.03028 -1.00762 -0.97712 -0.97091 -0.95101 -0.94753 -0.86000 -0.83004 -0.80059 -0.78170 -0.77225 -0.74961 -0.71151 -0.70462 -0.69602 -0.67796 -0.66310 -0.64520 -0.62331 -0.61637 -0.61605 -0.60788 -0.58490 -0.57011 -0.55536 -0.54867 -0.53907 -0.53070 -0.52494 -0.49321 -0.48792 -0.47940 -0.47450 -0.46044 -0.45552 -0.44788 -0.43670 -0.43420 -0.43178 -0.42734 -0.42336 -0.41570 -0.40982 -0.40805 -0.40525 -0.39691 -0.39318 -0.38999 -0.38530 -0.38066 -0.37914 -0.37474 -0.37206 -0.37029 -0.36859 -0.36664 -0.35756 -0.35425 -0.34955 -0.34591 -0.33640 -0.33470 -0.32892 -0.32559 -0.32103 -0.31584 -0.30830 -0.30408 -0.30091 -0.29680 -0.29577 -0.29068 -0.28375 -0.28015 -0.27573 -0.24872 -0.24389 -0.23344 -0.22857 -0.22507 -0.22224 -0.21465 -0.20726 -0.20408 -0.18645</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="260">-0.08523 -0.05438 -0.04404 -0.03790 -0.03316 -0.01581 -0.00073 0.00515 0.02666 0.04406 0.05904 0.06543 0.07094 0.07531 0.07660 0.07930 0.08915 0.09907 0.10010 0.10849 0.11034 0.11898 0.12231 0.12300 0.12451 0.12970 0.13242 0.13335 0.13709 0.13796 0.14433 0.14687 0.15022 0.15677 0.16096 0.16305 0.16500 0.16635 0.17252 0.17349 0.17573 0.17837 0.18110 0.18392 0.18560 0.19087 0.19693 0.20121 0.20209 0.20943 0.21318 0.21776 0.22688 0.22727 0.22935 0.23642 0.23932 0.24536 0.24951 0.25153 0.25716 0.25814 0.26359 0.26747 0.26871 0.27480 0.27903 0.28207 0.28739 0.29007 0.29271 0.29793 0.30110 0.30300 0.30707 0.31368 0.31530 0.32225 0.32576 0.33267 0.33485 0.34082 0.34318 0.35013 0.35283 0.35339 0.36352 0.36558 0.36867 0.37506 0.37837 0.38217 0.38732 0.38969 0.39177 0.39966 0.40254 0.40753 0.41070 0.41219 0.41624 0.42110 0.42816 0.43305 0.43803 0.44166 0.44357 0.45006 0.45441 0.45939 0.46829 0.47076 0.48609 0.49304 0.50140 0.50957 0.51193 0.51975 0.52515 0.53235 0.53638 0.55325 0.55674 0.55716 0.56818 0.57104 0.57819 0.59090 0.59229 0.60209 0.61043 0.61452 0.62401 0.62908 0.63953 0.64869 0.65150 0.65451 0.66253 0.66823 0.68526 0.68911 0.70535 0.71281 0.71781 0.72497 0.72784 0.72983 0.75483 0.77172 0.78284 0.79264 0.80154 0.80868 0.82835 0.83318 0.83745 0.84403 0.85553 0.86369 0.87187 0.87527 0.88892 0.90256 0.91441 0.92191 0.92442 0.93658 0.94152 0.94535 0.95229 0.95714 0.96628 0.98114 0.98260 0.98764 0.99348 1.00801 1.02197 1.02984 1.04206 1.04398 1.05425 1.06410 1.06662 1.07496 1.08012 1.09094 1.10695 1.10922 1.11151 1.11708 1.12832 1.13560 1.14227 1.14535 1.15628 1.16047 1.16376 1.17793 1.19316 1.19867 1.21273 1.22530 1.24554 1.26752 1.27559 1.29078 1.30608 1.31810 1.34690 1.35867 1.36325 1.38299 1.48848 1.50830 1.52163 1.55230 1.65708 1.69509 1.72293 1.77571 1.78351 1.83133 5.15012 5.19001 5.27659 7.42715 22.30094 22.34277 22.42394 22.45380 22.46203 22.48444 22.51461 22.56132 22.56345 22.56674 22.58607 22.59713 22.61821 22.63704 22.64416 22.64618 22.65948 22.68334 22.69933 22.69983 22.74398 22.80722 31.49461 31.49817 31.50925 41.48355 41.53416 41.54334 41.56024 41.56221 41.57900 191.67932</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="382">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="cc:occupation"
                            size="382">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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</array>
                     <array dataType="xsd:double" dictRef="cc:eigenvalues" size="382">-88.09460 -18.83430 -18.81778 -18.78253 -18.76565 -18.75729 -18.74041 -14.06504 -14.03920 -13.97919 -10.05087 -10.02351 -10.02160 -10.01770 -10.00319 -9.98282 -9.96795 -9.96569 -9.94678 -9.94419 -9.94382 -9.91826 -9.91255 -9.91040 -9.90322 -9.90183 -9.89967 -9.89813 -9.89345 -9.87907 -9.87186 -9.86938 -7.69814 -5.72101 -5.71690 -5.70633 -1.06819 -1.03028 -1.00762 -0.97712 -0.97091 -0.95101 -0.94753 -0.86000 -0.83004 -0.80059 -0.78170 -0.77225 -0.74961 -0.71151 -0.70462 -0.69602 -0.67796 -0.66310 -0.64520 -0.62331 -0.61637 -0.61605 -0.60788 -0.58490 -0.57011 -0.55536 -0.54867 -0.53907 -0.53070 -0.52494 -0.49321 -0.48792 -0.47940 -0.47450 -0.46044 -0.45552 -0.44788 -0.43670 -0.43420 -0.43178 -0.42734 -0.42336 -0.41570 -0.40982 -0.40805 -0.40525 -0.39691 -0.39318 -0.38999 -0.38530 -0.38066 -0.37914 -0.37474 -0.37206 -0.37029 -0.36859 -0.36664 -0.35756 -0.35425 -0.34955 -0.34591 -0.33640 -0.33470 -0.32892 -0.32559 -0.32103 -0.31584 -0.30830 -0.30408 -0.30091 -0.29680 -0.29577 -0.29068 -0.28375 -0.28015 -0.27573 -0.24872 -0.24389 -0.23344 -0.22857 -0.22507 -0.22224 -0.21465 -0.20726 -0.20408 -0.18645 -0.08523 -0.05438 -0.04404 -0.03790 -0.03316 -0.01581 -0.00073 0.00515 0.02666 0.04406 0.05904 0.06543 0.07094 0.07531 0.07660 0.07930 0.08915 0.09907 0.10010 0.10849 0.11034 0.11898 0.12231 0.12300 0.12451 0.12970 0.13242 0.13335 0.13709 0.13796 0.14433 0.14687 0.15022 0.15677 0.16096 0.16305 0.16500 0.16635 0.17252 0.17349 0.17573 0.17837 0.18110 0.18392 0.18560 0.19087 0.19693 0.20121 0.20209 0.20943 0.21318 0.21776 0.22688 0.22727 0.22935 0.23642 0.23932 0.24536 0.24951 0.25153 0.25716 0.25814 0.26359 0.26747 0.26871 0.27480 0.27903 0.28207 0.28739 0.29007 0.29271 0.29793 0.30110 0.30300 0.30707 0.31368 0.31530 0.32225 0.32576 0.33267 0.33485 0.34082 0.34318 0.35013 0.35283 0.35339 0.36352 0.36558 0.36867 0.37506 0.37837 0.38217 0.38732 0.38969 0.39177 0.39966 0.40254 0.40753 0.41070 0.41219 0.41624 0.42110 0.42816 0.43305 0.43803 0.44166 0.44357 0.45006 0.45441 0.45939 0.46829 0.47076 0.48609 0.49304 0.50140 0.50957 0.51193 0.51975 0.52515 0.53235 0.53638 0.55325 0.55674 0.55716 0.56818 0.57104 0.57819 0.59090 0.59229 0.60209 0.61043 0.61452 0.62401 0.62908 0.63953 0.64869 0.65150 0.65451 0.66253 0.66823 0.68526 0.68911 0.70535 0.71281 0.71781 0.72497 0.72784 0.72983 0.75483 0.77172 0.78284 0.79264 0.80154 0.80868 0.82835 0.83318 0.83745 0.84403 0.85553 0.86369 0.87187 0.87527 0.88892 0.90256 0.91441 0.92191 0.92442 0.93658 0.94152 0.94535 0.95229 0.95714 0.96628 0.98114 0.98260 0.98764 0.99348 1.00801 1.02197 1.02984 1.04206 1.04398 1.05425 1.06410 1.06662 1.07496 1.08012 1.09094 1.10695 1.10922 1.11151 1.11708 1.12832 1.13560 1.14227 1.14535 1.15628 1.16047 1.16376 1.17793 1.19316 1.19867 1.21273 1.22530 1.24554 1.26752 1.27559 1.29078 1.30608 1.31810 1.34690 1.35867 1.36325 1.38299 1.48848 1.50830 1.52163 1.55230 1.65708 1.69509 1.72293 1.77571 1.78351 1.83133 5.15012 5.19001 5.27659 7.42715 22.30094 22.34277 22.42394 22.45380 22.46203 22.48444 22.51461 22.56132 22.56345 22.56674 22.58607 22.59713 22.61821 22.63704 22.64416 22.64618 22.65948 22.68334 22.69933 22.69983 22.74398 22.80722 31.49461 31.49817 31.50925 41.48355 41.53416 41.54334 41.56024 41.56221 41.57900 191.67932</array>
                     <matrix cols="382"
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                           <atom elementType="C"
                                 id="a27"
                                 x3="-3.622663"
                                 y3="-1.687093"
                                 z3="-2.385956">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-6.007531"
                                 y3="-2.340024"
                                 z3="-1.764724">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-4.036467"
                                 y3="-3.669482"
                                 z3="-0.840623">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="4.334572"
                                 y3="-0.601877"
                                 z3="-2.818386">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="5.894949"
                                 y3="0.261898"
                                 z3="-1.143442">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a32"
                                 x3="5.374881"
                                 y3="0.285489"
                                 z3="-2.460607">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="0.66322"
                                 y3="1.687647"
                                 z3="2.713617">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="0.53684"
                                 y3="-0.789256"
                                 z3="2.348968">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="2.144742"
                                 y3="-0.504951"
                                 z3="-0.16398">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="1.376404"
                                 y3="4.541391"
                                 z3="-0.062012">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="1.028324"
                                 y3="4.390869"
                                 z3="1.675375">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-0.739073"
                                 y3="5.888392"
                                 z3="0.517345">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-1.072665"
                                 y3="5.224343"
                                 z3="-1.103476">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-2.300841"
                                 y3="5.063266"
                                 z3="0.159264">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="3.173813"
                                 y3="-3.267814"
                                 z3="-0.042061">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="4.354393"
                                 y3="-3.239296"
                                 z3="2.351065">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="5.376594"
                                 y3="-3.67945"
                                 z3="1.031494">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-5.031952"
                                 y3="0.563374"
                                 z3="1.610317">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-5.21882"
                                 y3="1.865219"
                                 z3="0.300511">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="3.020072"
                                 y3="-2.205679"
                                 z3="-2.146505">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="5.776594"
                                 y3="-0.689181"
                                 z3="0.829564">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-3.629879"
                                 y3="-2.379932"
                                 z3="-3.247759">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-2.586556"
                                 y3="-1.570481"
                                 z3="-2.027852">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-3.984429"
                                 y3="-0.700918"
                                 z3="-2.720817">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-6.055784"
                                 y3="-3.00121"
                                 z3="-2.64918">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-6.379417"
                                 y3="-1.341979"
                                 z3="-2.053821">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="-6.674428"
                                 y3="-2.756723"
                                 z3="-0.987652">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="-4.090461"
                                 y3="-4.356195"
                                 z3="-1.704857">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="-2.99035"
                                 y3="-3.627131"
                                 z3="-0.490416">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="-4.65077"
                                 y3="-4.081465"
                                 z3="-0.021599">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a57"
                                 x3="3.936236"
                                 y3="-0.600024"
                                 z3="-3.839151">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a58"
                                 x3="6.70734"
                                 y3="0.943258"
                                 z3="-0.86587">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a59"
                                 x3="5.783403"
                                 y3="0.981448"
                                 z3="-3.201984">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a16" order="S"/>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a6 a23" order="S"/>
                           <bond atomRefs2="a6 a26" order="S"/>
                           <bond atomRefs2="a7 a26" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a9 a35" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a10 a42" order="S"/>
                           <bond atomRefs2="a10 a43" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a33" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a34" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a16 a37" order="S"/>
                           <bond atomRefs2="a16 a36" order="S"/>
                           <bond atomRefs2="a17 a20" order="S"/>
                           <bond atomRefs2="a19 a39" order="S"/>
                           <bond atomRefs2="a19 a38" order="S"/>
                           <bond atomRefs2="a19 a40" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a41" order="S"/>
                           <bond atomRefs2="a21 a24" order="S"/>
                           <bond atomRefs2="a21 a25" order="S"/>
                           <bond atomRefs2="a22 a28" order="S"/>
                           <bond atomRefs2="a22 a27" order="S"/>
                           <bond atomRefs2="a22 a29" order="S"/>
                           <bond atomRefs2="a22 a26" order="S"/>
                           <bond atomRefs2="a23 a44" order="S"/>
                           <bond atomRefs2="a23 a45" order="S"/>
                           <bond atomRefs2="a24 a30" order="S"/>
                           <bond atomRefs2="a24 a46" order="S"/>
                           <bond atomRefs2="a25 a31" order="S"/>
                           <bond atomRefs2="a25 a47" order="S"/>
                           <bond atomRefs2="a27 a48" order="S"/>
                           <bond atomRefs2="a27 a50" order="S"/>
                           <bond atomRefs2="a27 a49" order="S"/>
                           <bond atomRefs2="a28 a53" order="S"/>
                           <bond atomRefs2="a28 a51" order="S"/>
                           <bond atomRefs2="a28 a52" order="S"/>
                           <bond atomRefs2="a29 a54" order="S"/>
                           <bond atomRefs2="a29 a55" order="S"/>
                           <bond atomRefs2="a29 a56" order="S"/>
                           <bond atomRefs2="a30 a32" order="S"/>
                           <bond atomRefs2="a30 a57" order="S"/>
                           <bond atomRefs2="a31 a32" order="S"/>
                           <bond atomRefs2="a31 a58" order="S"/>
                           <bond atomRefs2="a32 a59" order="S"/>
                        </bondArray>
                        <formula concise="C 22 H 27 N 3 O 6 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">434.3168999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C22H27N3O6S/c1-12-10-32-19-15(24-17(26)14(23)13-8-6-5-7-9-13)18(27)25(19)16(12)20(28)30-11-31-21(29)22(2,3)4/h5-9,14-15,19,24H,10-11,23H2,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,27,28,29,32,30,31,24,25,16,23,15,21,20,12,14,17,13,11,18,26,22,10,9,8,4,2,5,7,3,6,1/E:(2,3,4)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,12.3,13.3,16.3,17.3,18.3,20.3,21.3,26.1,27.1,28.1,29.1/rA:59SO1OO1O1OO1NNNCCC3C3C3CC3C3CCC3CCC3C3C3CCCC3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s1s8;s9s11;s2s8s12;s8;s14;s1s15;s4s9;s3s5s14;s15;s10s17;s20;;s3s6;s21;s21;s6s7s22;s22;s22;s22;s24;s25;s30s31;s11;s12;s9;s16;s16;s19;s19;s19;s20;s10;s10;s23;s23;s24;s25;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s31;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1668761 0.0772939 0.0626622</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= 356 356 356 356 356 MxSgAt= 59 MxSgA2= 59.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="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= 31375 NPrTT= 158955 LenC2= 24648 LenP2D= 71623.</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= 382 RedAO= T EigKep= 9.96D-04 NBF= 382</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 382 1.00D-06 EigRej= -1.00D+00 NBFU= 382</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= 361 361 361 362 362 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">-1865.46773273316</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1865.11013680538</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.357595927779</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1865.91748574799</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.807348942609</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1866.09195460688</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.174468858893</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1866.20207341382</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.110118806931</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1866.20846180899</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.006388395174</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1866.20994150133</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001479692336</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1866.21010623556</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000164734236</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1866.21014038865</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000034153090</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1866.21028157868</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000141190025</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1866.21028925186</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000007673179</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1866.21028451880</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000004733052</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1866.21029248156</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000007962757</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1866.21029272877</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000247207</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1866.21029274178</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000013014</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1866.21029274250</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000723</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1866.21029274272</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000219</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1866.21029274266</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000061</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">-1866.21029274</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.860510532002e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.142643422761e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">4.174340080851e+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=      461024 IEndB=      461024 NGot=   983040000 MDV=   982741923</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   982741923 LenY=   982595558</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">-5.38782170e-01 1.54938751e+00 -1.16674688e+00</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="59">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="59">16 8 8 8 8 8 8 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.039174509 -0.004507763 -0.006541465</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.041779626 -0.038846911 -0.017865329</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.014393611 -0.009368893 0.023259487</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005630898 0.001503642 0.039526738</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.022162400 0.005349834 -0.038721398</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002879851 0.028232848 -0.012414130</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002612063 0.003502168 0.034236404</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009378865 0.031389680 0.014603320</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005477123 0.001729258 0.012208495</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006064667 -0.007901850 -0.000819154</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005207894 -0.006539067 0.003474372</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009399931 -0.028662902 0.010137269</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.037457427 -0.009958915 0.004465093</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005374959 0.020515785 -0.009971387</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013692595 0.020747001 -0.005668606</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.018652593 0.007057343 0.001859378</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.014994094 0.006786379 -0.025420516</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.022970903 0.003162817 0.009072979</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004536550 -0.007410629 0.002765823</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003291098 -0.011005123 -0.003456759</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007389010 -0.012834745 0.006008611</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003623519 -0.006111025 -0.004830148</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.025546322 0.009265457 0.005482214</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005951969 0.002116853 -0.006149231</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011304466 -0.001502960 0.010860305</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000394337 -0.038758961 -0.020045181</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009109056 0.004547410 -0.003397253</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007884182 0.006667392 -0.000457656</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003581046 -0.001545101 0.005129443</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004361901 0.006553783 -0.008244284</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007727408 0.001832118 0.002456023</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008953173 0.009429761 -0.004998436</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002468698 0.005519537 0.002296943</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009787511 -0.003197448 0.001503057</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002958866 0.001151378 -0.003292389</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001506555 0.003563728 -0.003802966</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001480916 0.005589050 0.005339942</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003141843 0.006794414 0.003407745</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002047747 0.003338571 -0.006393874</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005294085 -0.001630620 -0.002216016</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012678797 0.008326103 -0.011592700</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004630012 -0.004459923 0.013039455</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012190273 -0.000814369 -0.005760459</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007204839 -0.004322772 0.007759178</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000159628 0.000142775 -0.011018697</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006620597 -0.001735781 -0.002755320</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004465958 -0.006704946 0.003663594</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002693250 -0.005768321 -0.002801085</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005878526 -0.000949414 0.003057261</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001670918 0.005238193 -0.001369991</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001039359 -0.005485536 -0.002925215</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000665876 0.005116509 -0.002553059</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005518260 -0.001906663 0.004301122</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001369280 -0.002236594 -0.006340057</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004393866 0.000177113 0.002861193</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003392754 -0.000200888 0.004261413</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001891053 0.003748755 -0.005178737</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005869685 0.000517276 0.002776350</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004271545 0.004755186 -0.002811709</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.041779626</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.011970709</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">-1866.27218075981</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1866.27221344593</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000032686118</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1866.27221281923</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000626692</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1866.27221360610</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000786866</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1866.27221365440</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000048298</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1866.27221366554</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000011145</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1866.27221366702</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001474</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1866.27221366712</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000105</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1866.27221366717</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000048</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">-1866.27221367</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">1.858295237852e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.134588211777e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">4.135649857281e+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=      461024 IEndB=      461024 NGot=   983040000 MDV=   982741923</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   982741923 LenY=   982595558</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="382">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="382">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="382">-88.100678 -18.817258 -18.805201 -18.776740 -18.771369 -18.761888 -18.750712 -14.064637 -14.044714 -13.972669 -10.048841 -10.024258 -10.023901 -10.013974 -10.009849 -9.990723 -9.979049 -9.974207 -9.961349 -9.958479 -9.953303 -9.925403 -9.920392 -9.913862 -9.913230 -9.912225 -9.911974 -9.911227 -9.905551 -9.885973 -9.874864 -9.871260 -7.701481 -5.724429 -5.721035 -5.709946 -1.030968 -1.003133 -0.983826 -0.965113 -0.951462 -0.927230 -0.922152 -0.864156 -0.814345 -0.788766 -0.776864 -0.752774 -0.742636 -0.703609 -0.694042 -0.679180 -0.677803 -0.652885 -0.638897 -0.617091 -0.614141 -0.608063 -0.597898 -0.574692 -0.563143 -0.554874 -0.550622 -0.536876 -0.532302 -0.514168 -0.483866 -0.480241 -0.470540 -0.463099 -0.455229 -0.443220 -0.441195 -0.436301 -0.430613 -0.425786 -0.422071 -0.418841 -0.413375 -0.410563 -0.402371 -0.397627 -0.393299 -0.392773 -0.387755 -0.382539 -0.378047 -0.377260 -0.376043 -0.373468 -0.367912 -0.364751 -0.361923 -0.355687 -0.348684 -0.345833 -0.345064 -0.332089 -0.330822 -0.328603 -0.323677 -0.314063 -0.313435 -0.309777 -0.306600 -0.303733 -0.303290 -0.286873 -0.282455 -0.281356 -0.274524 -0.263539 -0.253272 -0.244156 -0.241495 -0.233567 -0.227422 -0.224931 -0.221202 -0.216452 -0.211493 -0.179012 -0.102311 -0.057673 -0.049072 -0.046888 -0.045975 -0.037142 -0.021827 -0.006190 0.014411 0.053772 0.060732 0.063349 0.069945 0.074721 0.084519 0.087765 0.089142 0.090366 0.098993 0.102365 0.106175 0.108062 0.114325 0.116699 0.123581 0.125315 0.126802 0.127821 0.130532 0.133543 0.135494 0.138612 0.147794 0.151499 0.153434 0.158282 0.160602 0.161707 0.163457 0.167777 0.170191 0.176842 0.178229 0.179862 0.182085 0.187267 0.193260 0.195918 0.199864 0.202326 0.208067 0.213862 0.215038 0.218362 0.219826 0.225575 0.229369 0.233243 0.240578 0.246744 0.248162 0.252028 0.254556 0.257129 0.263975 0.267599 0.270616 0.272374 0.274872 0.283103 0.287698 0.293742 0.294632 0.297652 0.300128 0.306356 0.310589 0.315949 0.319599 0.323855 0.328470 0.335639 0.336833 0.339413 0.343364 0.346930 0.351469 0.355520 0.359872 0.365046 0.371275 0.374300 0.376951 0.383696 0.385850 0.387299 0.389386 0.394704 0.400545 0.402706 0.407237 0.410876 0.418758 0.419849 0.421835 0.427884 0.434080 0.440852 0.446178 0.451729 0.457974 0.466576 0.469343 0.477994 0.494518 0.496372 0.501079 0.514544 0.516626 0.523107 0.524661 0.532131 0.538189 0.542106 0.547507 0.550867 0.561548 0.565733 0.569320 0.581847 0.593952 0.600218 0.611752 0.616268 0.622487 0.627506 0.637620 0.654846 0.656718 0.658784 0.673240 0.685146 0.698580 0.703130 0.710247 0.716507 0.725716 0.738570 0.746636 0.767989 0.782756 0.789937 0.799776 0.807422 0.821689 0.826429 0.832786 0.844580 0.859993 0.870520 0.872676 0.884280 0.892637 0.892714 0.896021 0.902214 0.914294 0.919531 0.926824 0.935702 0.943112 0.956844 0.959964 0.965863 0.978568 0.990304 0.991373 1.004296 1.017692 1.034214 1.037262 1.044557 1.053715 1.063271 1.068108 1.075578 1.076455 1.087002 1.096100 1.102013 1.105035 1.109840 1.119575 1.132993 1.140904 1.145721 1.156339 1.158106 1.164925 1.169604 1.172964 1.206494 1.211853 1.218385 1.247549 1.252643 1.279077 1.287224 1.298345 1.310660 1.341216 1.346200 1.367743 1.381068 1.444346 1.476563 1.491880 1.560586 1.637682 1.677032 1.685168 1.736565 1.757180 1.811618 5.133031 5.154432 5.251101 7.393172 22.304701 22.320913 22.413667 22.438723 22.452644 22.476744 22.501978 22.539198 22.545168 22.552146 22.581013 22.585259 22.607375 22.617503 22.633257 22.643545 22.653014 22.660666 22.683894 22.687273 22.709282 22.773134 31.490757 31.492558 31.504076 41.485156 41.518475 41.536298 41.541809 41.551190 41.566252 191.633711</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="382">121.096200 29.115044 29.115064 29.116729 29.116157 29.116503 29.117595 22.043777 22.044523 22.048946 15.955838 15.955884 15.956400 15.957073 15.959487 15.957882 15.954898 15.956525 15.956855 15.956425 15.957882 15.959409 15.954546 15.955881 15.954824 15.956230 15.955569 15.955934 15.954413 15.956588 15.956466 15.956236 18.392964 17.453942 17.459096 17.473918 2.419140 2.530745 2.455160 2.456457 2.782717 2.758010 2.188124 2.127127 1.732393 1.586964 1.562683 1.752662 1.451564 1.674018 1.668269 1.622049 1.826795 1.705378 1.607366 1.680546 1.346972 1.449714 1.771673 1.862166 1.647479 1.545525 1.487041 1.631318 1.518596 1.536897 1.243013 1.572560 1.378183 1.489544 1.208306 1.438066 1.323345 1.488703 1.499095 1.684000 1.506316 1.661151 1.833643 1.423270 1.554785 1.578364 1.554263 1.708610 1.738815 1.490023 1.317882 1.396386 1.268767 1.263076 1.661920 1.371844 1.387969 1.361608 1.823560 1.704825 1.715962 1.488468 1.444206 1.104588 1.371420 1.698168 1.623036 1.123656 1.524045 1.956349 1.389937 1.775956 1.390970 1.462928 2.287033 2.491870 2.170787 2.415580 1.647280 1.294128 1.907310 2.382067 1.899060 1.932928 1.894393 1.686348 1.900773 2.214126 1.545674 1.613768 2.139282 1.974210 2.047994 2.239467 2.160657 2.027785 2.076977 2.007818 1.629608 1.568061 1.424273 1.464248 1.451858 1.486291 1.280309 1.504379 1.497972 1.410975 1.467884 1.585766 1.687248 1.364282 1.195330 1.214240 1.465393 1.252123 1.241785 1.310114 1.476535 1.594493 1.417174 1.498184 1.278549 1.321881 1.234882 1.443642 1.196477 1.486901 1.659389 1.051415 1.097608 1.722680 1.579054 1.847697 1.748083 1.691633 1.821076 1.510495 1.358334 1.289659 1.279558 1.844573 1.601797 1.849731 1.591980 1.583711 1.507369 1.838491 1.824261 1.458989 1.822251 1.373847 1.716036 1.547398 1.439689 1.446894 1.687056 1.890748 1.494215 1.355377 1.425331 1.847087 1.645798 1.962133 1.894966 1.708579 1.946495 1.380343 1.802700 1.693101 1.770015 1.882037 1.787486 1.741278 1.918961 1.818911 1.911073 2.019918 1.797256 1.798460 2.262862 1.939094 1.084443 1.789269 1.797206 2.047453 1.783974 1.855775 2.563200 2.084742 1.892898 2.127722 2.131392 2.067503 2.090101 2.521932 2.214957 1.954256 1.882898 2.101739 2.406756 2.599521 2.480487 2.684809 2.470362 2.163740 2.198194 2.146109 2.290948 2.563398 2.266373 2.304972 2.180920 2.358851 2.992102 2.226326 2.220655 2.414524 2.777758 2.247552 2.771295 2.318270 2.465812 2.108016 2.244456 2.255774 2.286192 2.417701 2.313223 2.514618 2.425753 2.451623 2.432696 2.497520 2.438599 2.619708 2.727671 2.647230 2.656059 2.482005 2.595765 2.677937 2.609327 2.790663 2.744716 2.846248 2.800799 2.882664 2.901456 2.806181 2.945693 2.810552 2.925182 2.876927 2.996491 2.793345 2.936279 2.920111 3.027850 2.922709 2.993181 3.145152 3.068456 2.827647 2.957881 2.928009 2.918874 2.929692 2.758964 2.757013 2.787446 2.849867 2.823037 2.805514 2.765646 2.740742 2.719283 2.769381 2.927736 2.684410 2.693239 2.817823 2.881176 2.700136 2.686707 2.567878 2.865579 2.786128 2.872174 2.979784 2.880044 3.232604 2.735957 2.914981 2.760049 2.797689 2.841101 2.781319 3.430070 3.398277 4.060678 3.237310 3.015126 3.718193 5.054049 5.118992 5.141120 5.449994 5.154764 5.211920 13.840946 13.885574 13.862713 29.726555 57.409439 57.412167 57.402899 57.407368 57.401991 57.391574 57.403029 57.401727 57.406123 57.406204 57.396692 57.392207 57.390853 57.388137 57.402002 57.397918 57.398285 57.387301 57.396783 57.381945 57.396695 57.382440 80.073731 80.073496 80.073510 105.850544 105.846701 105.846324 105.844894 105.839378 105.840807 495.189868</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.858295237852D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT26032.200S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-09-23T07:31:11.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="382">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="382">1   S  1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|31  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|32  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S|38  H  1S|2S|39  H  1S|2S|40  H  1S|2S|41  H  1S|2S|42  H  1S|2S|43  H  1S|2S|44  H  1S|2S|45  H  1S|2S|46  H  1S|2S|47  H  1S|2S|48  H  1S|2S|49  H  1S|2S|50  H  1S|2S|51  H  1S|2S|52  H  1S|2S|53  H  1S|2S|54  H  1S|2S|55  H  1S|2S|56  H  1S|2S|57  H  1S|2S|58  H  1S|2S|59  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
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                        z3="-0.18761124"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-4.50842068"
                        y3="-1.35054751"
                        z3="-0.03493251"/>
                  <atom elementType="C"
                        id="a27"
                        x3="-3.62266309"
                        y3="-1.68709313"
                        z3="-2.38595607"/>
                  <atom elementType="C"
                        id="a28"
                        x3="-6.00753142"
                        y3="-2.34002418"
                        z3="-1.76472448"/>
                  <atom elementType="C"
                        id="a29"
                        x3="-4.03646709"
                        y3="-3.66948196"
                        z3="-0.84062267"/>
                  <atom elementType="C"
                        id="a30"
                        x3="4.33457205"
                        y3="-0.60187746"
                        z3="-2.81838561"/>
                  <atom elementType="C"
                        id="a31"
                        x3="5.89494908"
                        y3="0.26189813"
                        z3="-1.14344155"/>
                  <atom elementType="C"
                        id="a32"
                        x3="5.37488086"
                        y3="0.28548902"
                        z3="-2.46060734"/>
                  <atom elementType="H"
                        id="a33"
                        x3="0.66321974"
                        y3="1.68764712"
                        z3="2.7136168"/>
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                        id="a34"
                        x3="0.53683957"
                        y3="-0.7892565"
                        z3="2.34896823"/>
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                        id="a35"
                        x3="2.14474204"
                        y3="-0.50495146"
                        z3="-0.16397965"/>
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                        id="a36"
                        x3="1.37640435"
                        y3="4.5413911"
                        z3="-0.06201238"/>
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                        id="a37"
                        x3="1.02832401"
                        y3="4.39086929"
                        z3="1.67537494"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-0.73907338"
                        y3="5.88839199"
                        z3="0.51734497"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-1.07266537"
                        y3="5.22434294"
                        z3="-1.10347622"/>
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                        id="a40"
                        x3="-2.30084118"
                        y3="5.06326596"
                        z3="0.15926352"/>
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                        id="a41"
                        x3="3.17381315"
                        y3="-3.26781376"
                        z3="-0.04206056"/>
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                        id="a42"
                        x3="4.3543933"
                        y3="-3.23929625"
                        z3="2.35106453"/>
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                        id="a43"
                        x3="5.37659404"
                        y3="-3.67945004"
                        z3="1.03149408"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-5.03195179"
                        y3="0.56337383"
                        z3="1.61031672"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-5.21882036"
                        y3="1.86521865"
                        z3="0.30051056"/>
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                        id="a46"
                        x3="3.02007222"
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                        id="a47"
                        x3="5.77659359"
                        y3="-0.68918081"
                        z3="0.82956393"/>
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                        id="a48"
                        x3="-3.62987926"
                        y3="-2.37993215"
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                        x3="-2.5865556"
                        y3="-1.57048062"
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                        x3="-3.98442868"
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                        x3="-6.05578369"
                        y3="-3.00121042"
                        z3="-2.64917993"/>
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                        id="a52"
                        x3="-6.37941727"
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                        x3="-6.67442806"
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                        z3="-0.98765213"/>
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                        id="a54"
                        x3="-4.09046055"
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                        z3="-1.7048573"/>
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                        id="a55"
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                        z3="-0.49041634"/>
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                        id="a56"
                        x3="-4.65076951"
                        y3="-4.08146454"
                        z3="-0.02159884"/>
                  <atom elementType="H"
                        id="a57"
                        x3="3.93623617"
                        y3="-0.60002423"
                        z3="-3.8391507"/>
                  <atom elementType="H"
                        id="a58"
                        x3="6.70734043"
                        y3="0.9432582"
                        z3="-0.86586964"/>
                  <atom elementType="H"
                        id="a59"
                        x3="5.78340347"
                        y3="0.98144831"
                        z3="-3.20198391"/>
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               <bondArray>
                  <bond atomRefs2="a1 a16" order="S"/>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a3 a23" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a4 a17" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a6 a23" order="S"/>
                  <bond atomRefs2="a6 a26" order="S"/>
                  <bond atomRefs2="a7 a26" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a9 a35" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a10 a42" order="S"/>
                  <bond atomRefs2="a10 a43" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a33" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a34" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a16 a37" order="S"/>
                  <bond atomRefs2="a16 a36" order="S"/>
                  <bond atomRefs2="a17 a20" order="S"/>
                  <bond atomRefs2="a19 a39" order="S"/>
                  <bond atomRefs2="a19 a38" order="S"/>
                  <bond atomRefs2="a19 a40" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a41" order="S"/>
                  <bond atomRefs2="a21 a24" order="S"/>
                  <bond atomRefs2="a21 a25" order="S"/>
                  <bond atomRefs2="a22 a28" order="S"/>
                  <bond atomRefs2="a22 a27" order="S"/>
                  <bond atomRefs2="a22 a29" order="S"/>
                  <bond atomRefs2="a22 a26" order="S"/>
                  <bond atomRefs2="a23 a44" order="S"/>
                  <bond atomRefs2="a23 a45" order="S"/>
                  <bond atomRefs2="a24 a30" order="S"/>
                  <bond atomRefs2="a24 a46" order="S"/>
                  <bond atomRefs2="a25 a31" order="S"/>
                  <bond atomRefs2="a25 a47" order="S"/>
                  <bond atomRefs2="a27 a48" order="S"/>
                  <bond atomRefs2="a27 a50" order="S"/>
                  <bond atomRefs2="a27 a49" order="S"/>
                  <bond atomRefs2="a28 a53" order="S"/>
                  <bond atomRefs2="a28 a51" order="S"/>
                  <bond atomRefs2="a28 a52" order="S"/>
                  <bond atomRefs2="a29 a54" order="S"/>
                  <bond atomRefs2="a29 a55" order="S"/>
                  <bond atomRefs2="a29 a56" order="S"/>
                  <bond atomRefs2="a30 a32" order="S"/>
                  <bond atomRefs2="a30 a57" order="S"/>
                  <bond atomRefs2="a31 a32" order="S"/>
                  <bond atomRefs2="a31 a58" order="S"/>
                  <bond atomRefs2="a32 a59" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">434.3168999999997</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C22H27N3O6S/c1-12-10-32-19-15(24-17(26)14(23)13-8-6-5-7-9-13)18(27)25(19)16(12)20(28)30-11-31-21(29)22(2,3)4/h5-9,14-15,19,24H,10-11,23H2,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,27,28,29,32,30,31,24,25,16,23,15,21,20,12,14,17,13,11,18,26,22,10,9,8,4,2,5,7,3,6,1/E:(2,3,4)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,12.3,13.3,16.3,17.3,18.3,20.3,21.3,26.1,27.1,28.1,29.1/rA:59SO1OO1O1OO1NNNCCC3C3C3CC3C3CCC3CCC3C3C3CCCC3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s1s8;s9s11;s2s8s12;s8;s14;s1s15;s4s9;s3s5s14;s15;s10s17;s20;;s3s6;s21;s21;s6s7s22;s22;s22;s22;s24;s25;s30s31;s11;s12;s9;s16;s16;s19;s19;s19;s20;s10;s10;s23;s23;s24;s25;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s31;s32;/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-KIMIK2029</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000173972</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">23-Sep-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">171</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C22H27N3O6S)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="S"
                        id="a1"
                        x3="1.99853"
                        y3="2.33107"
                        z3="0.71626"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-1.23177"
                        y3="-0.65521"
                        z3="-0.23728"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-3.26256"
                        y3="1.34472"
                        z3="0.94521"/>
                  <atom elementType="O"
                        id="a4"
                        x3="2.4157"
                        y3="-2.17861"
                        z3="2.58089"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-3.39555"
                        y3="3.15819"
                        z3="-0.53309"/>
                  <atom elementType="O"
                        id="a6"
                        x3="-4.71864"
                        y3="0.01339"
                        z3="-0.40982"/>
                  <atom elementType="O"
                        id="a7"
                        x3="-4.38762"
                        y3="-1.68557"
                        z3="1.15846"/>
                  <atom elementType="N"
                        id="a8"
                        x3="-0.59456"
                        y3="1.37807"
                        z3="0.9628"/>
                  <atom elementType="N"
                        id="a9"
                        x3="1.87125"
                        y3="-0.82111"
                        z3="0.77128"/>
                  <atom elementType="N"
                        id="a10"
                        x3="4.7397"
                        y3="-2.99027"
                        z3="1.43397"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.69901"
                        y3="1.33629"
                        z3="1.67188"/>
                  <atom elementType="C"
                        id="a12"
                        x3="0.73461"
                        y3="-0.22097"
                        z3="1.42363"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-0.54817"
                        y3="0.01674"
                        z3="0.54893"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-1.25746"
                        y3="2.54332"
                        z3="0.50298"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-0.5723"
                        y3="3.73539"
                        z3="0.38281"/>
                  <atom elementType="C"
                        id="a16"
                        x3="0.91008"
                        y3="3.8875"
                        z3="0.69674"/>
                  <atom elementType="C"
                        id="a17"
                        x3="2.63017"
                        y3="-1.79906"
                        z3="1.39141"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-2.71684"
                        y3="2.41464"
                        z3="0.21216"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-1.21632"
                        y3="5.04674"
                        z3="-0.01948"/>
                  <atom elementType="C"
                        id="a20"
                        x3="3.73003"
                        y3="-2.46805"
                        z3="0.51338"/>
                  <atom elementType="C"
                        id="a21"
                        x3="4.32314"
                        y3="-1.52066"
                        z3="-0.53649"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-4.53064"
                        y3="-2.26545"
                        z3="-1.26515"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-4.66393"
                        y3="0.98852"
                        z3="0.66485"/>
                  <atom elementType="C"
                        id="a24"
                        x3="3.81339"
                        y3="-1.50241"
                        z3="-1.85946"/>
                  <atom elementType="C"
                        id="a25"
                        x3="5.37438"
                        y3="-0.6364"
                        z3="-0.18761"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-4.50842"
                        y3="-1.35055"
                        z3="-0.03493"/>
                  <atom elementType="C"
                        id="a27"
                        x3="-3.62266"
                        y3="-1.68709"
                        z3="-2.38596"/>
                  <atom elementType="C"
                        id="a28"
                        x3="-6.00753"
                        y3="-2.34002"
                        z3="-1.76472"/>
                  <atom elementType="C"
                        id="a29"
                        x3="-4.03647"
                        y3="-3.66948"
                        z3="-0.84062"/>
                  <atom elementType="C"
                        id="a30"
                        x3="4.33457"
                        y3="-0.60188"
                        z3="-2.81839"/>
                  <atom elementType="C"
                        id="a31"
                        x3="5.89495"
                        y3="0.2619"
                        z3="-1.14344"/>
                  <atom elementType="C"
                        id="a32"
                        x3="5.37488"
                        y3="0.28549"
                        z3="-2.46061"/>
                  <atom elementType="H"
                        id="a33"
                        x3="0.66322"
                        y3="1.68765"
                        z3="2.71362"/>
                  <atom elementType="H"
                        id="a34"
                        x3="0.53684"
                        y3="-0.78926"
                        z3="2.34897"/>
                  <atom elementType="H"
                        id="a35"
                        x3="2.14474"
                        y3="-0.50495"
                        z3="-0.16398"/>
                  <atom elementType="H"
                        id="a36"
                        x3="1.3764"
                        y3="4.54139"
                        z3="-0.06201"/>
                  <atom elementType="H"
                        id="a37"
                        x3="1.02832"
                        y3="4.39087"
                        z3="1.67538"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-0.73907"
                        y3="5.88839"
                        z3="0.51735"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-1.07266"
                        y3="5.22434"
                        z3="-1.10348"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-2.30084"
                        y3="5.06327"
                        z3="0.15926"/>
                  <atom elementType="H"
                        id="a41"
                        x3="3.17381"
                        y3="-3.26781"
                        z3="-0.04206"/>
                  <atom elementType="H"
                        id="a42"
                        x3="4.35439"
                        y3="-3.2393"
                        z3="2.35107"/>
                  <atom elementType="H"
                        id="a43"
                        x3="5.37659"
                        y3="-3.67945"
                        z3="1.03149"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-5.03195"
                        y3="0.56337"
                        z3="1.61032"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-5.21882"
                        y3="1.86522"
                        z3="0.30051"/>
                  <atom elementType="H"
                        id="a46"
                        x3="3.02007"
                        y3="-2.20568"
                        z3="-2.1465"/>
                  <atom elementType="H"
                        id="a47"
                        x3="5.77659"
                        y3="-0.68918"
                        z3="0.82956"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-3.62988"
                        y3="-2.37993"
                        z3="-3.24776"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-2.58656"
                        y3="-1.57048"
                        z3="-2.02785"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-3.98443"
                        y3="-0.70092"
                        z3="-2.72082"/>
                  <atom elementType="H"
                        id="a51"
                        x3="-6.05578"
                        y3="-3.00121"
                        z3="-2.64918"/>
                  <atom elementType="H"
                        id="a52"
                        x3="-6.37942"
                        y3="-1.34198"
                        z3="-2.05382"/>
                  <atom elementType="H"
                        id="a53"
                        x3="-6.67443"
                        y3="-2.75672"
                        z3="-0.98765"/>
                  <atom elementType="H"
                        id="a54"
                        x3="-4.09046"
                        y3="-4.3562"
                        z3="-1.70486"/>
                  <atom elementType="H"
                        id="a55"
                        x3="-2.99035"
                        y3="-3.62713"
                        z3="-0.49042"/>
                  <atom elementType="H"
                        id="a56"
                        x3="-4.65077"
                        y3="-4.08146"
                        z3="-0.0216"/>
                  <atom elementType="H"
                        id="a57"
                        x3="3.93624"
                        y3="-0.60002"
                        z3="-3.83915"/>
                  <atom elementType="H"
                        id="a58"
                        x3="6.70734"
                        y3="0.94326"
                        z3="-0.86587"/>
                  <atom elementType="H"
                        id="a59"
                        x3="5.7834"
                        y3="0.98145"
                        z3="-3.20198"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a16" order="S"/>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a3 a23" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a4 a17" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a6 a23" order="S"/>
                  <bond atomRefs2="a6 a26" order="S"/>
                  <bond atomRefs2="a7 a26" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a9 a35" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a10 a42" order="S"/>
                  <bond atomRefs2="a10 a43" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a33" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a34" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a16 a37" order="S"/>
                  <bond atomRefs2="a16 a36" order="S"/>
                  <bond atomRefs2="a17 a20" order="S"/>
                  <bond atomRefs2="a19 a39" order="S"/>
                  <bond atomRefs2="a19 a38" order="S"/>
                  <bond atomRefs2="a19 a40" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a41" order="S"/>
                  <bond atomRefs2="a21 a24" order="S"/>
                  <bond atomRefs2="a21 a25" order="S"/>
                  <bond atomRefs2="a22 a28" order="S"/>
                  <bond atomRefs2="a22 a27" order="S"/>
                  <bond atomRefs2="a22 a29" order="S"/>
                  <bond atomRefs2="a22 a26" order="S"/>
                  <bond atomRefs2="a23 a44" order="S"/>
                  <bond atomRefs2="a23 a45" order="S"/>
                  <bond atomRefs2="a24 a30" order="S"/>
                  <bond atomRefs2="a24 a46" order="S"/>
                  <bond atomRefs2="a25 a31" order="S"/>
                  <bond atomRefs2="a25 a47" order="S"/>
                  <bond atomRefs2="a27 a48" order="S"/>
                  <bond atomRefs2="a27 a50" order="S"/>
                  <bond atomRefs2="a27 a49" order="S"/>
                  <bond atomRefs2="a28 a53" order="S"/>
                  <bond atomRefs2="a28 a51" order="S"/>
                  <bond atomRefs2="a28 a52" order="S"/>
                  <bond atomRefs2="a29 a54" order="S"/>
                  <bond atomRefs2="a29 a55" order="S"/>
                  <bond atomRefs2="a29 a56" order="S"/>
                  <bond atomRefs2="a30 a32" order="S"/>
                  <bond atomRefs2="a30 a57" order="S"/>
                  <bond atomRefs2="a31 a32" order="S"/>
                  <bond atomRefs2="a31 a58" order="S"/>
                  <bond atomRefs2="a32 a59" order="S"/>
               </bondArray>
               <formula concise="C 22 H 27 N 3 O 6 S 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">434.3168999999997</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/C22H27N3O6S/c1-12-10-32-19-15(24-17(26)14(23)13-8-6-5-7-9-13)18(27)25(19)16(12)20(28)30-11-31-21(29)22(2,3)4/h5-9,14-15,19,24H,10-11,23H2,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,27,28,29,32,30,31,24,25,16,23,15,21,20,12,14,17,13,11,18,26,22,10,9,8,4,2,5,7,3,6,1/E:(2,3,4)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,12.3,13.3,16.3,17.3,18.3,20.3,21.3,26.1,27.1,28.1,29.1/rA:59SO1OO1O1OO1NNNCCC3C3C3CC3C3CCC3CCC3C3C3CCCC3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s1s8;s9s11;s2s8s12;s8;s14;s1s15;s4s9;s3s5s14;s15;s10s17;s20;;s3s6;s21;s21;s6s7s22;s22;s22;s22;s24;s25;s30s31;s11;s12;s9;s16;s16;s19;s19;s19;s20;s10;s10;s23;s23;s24;s25;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s31;s32;/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-21395.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=000173972-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">000173972</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="59">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="59">32 16 16 16 16 16 16 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="59">31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="59">0 0 0 0 0 0 0 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="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">0.000264 0.000060 0.073541 0.022418</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-2.869287e-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">3485.6647620139</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">382</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">888</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">382</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">122</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">122</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">C22H27N3O6S</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S"
                                 id="a1"
                                 x3="-2.046187"
                                 y3="2.415677"
                                 z3="-0.316104">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.089383"
                                 y3="-0.784505"
                                 z3="0.118544">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="3.16526"
                                 y3="1.288048"
                                 z3="-0.839251">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-2.68491"
                                 y3="-1.774922"
                                 z3="-2.769468">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="3.405938"
                                 y3="2.873498"
                                 z3="0.869595">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="4.602775"
                                 y3="-0.268028"
                                 z3="0.274693">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="4.166418"
                                 y3="-1.720789"
                                 z3="-1.501439">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="0.50096"
                                 y3="1.416352"
                                 z3="-0.770513">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="-2.042418"
                                 y3="-0.700987"
                                 z3="-0.807893">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a10"
                                 x3="-5.008597"
                                 y3="-2.656259"
                                 z3="-1.674526">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.810901"
                                 y3="1.518251"
                                 z3="-1.43871">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.900393"
                                 y3="-0.056185"
                                 z3="-1.405969">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.412496"
                                 y3="0.013263"
                                 z3="-0.546525">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.219955"
                                 y3="2.482881"
                                 z3="-0.175322">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="0.584716"
                                 y3="3.669925"
                                 z3="0.128513">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-0.898179"
                                 y3="3.915559"
                                 z3="-0.116052">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-2.854154"
                                 y3="-1.556587"
                                 z3="-1.533101">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="2.680198"
                                 y3="2.264431"
                                 z3="0.050283">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="1.289035"
                                 y3="4.889686"
                                 z3="0.687407">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-3.956356"
                                 y3="-2.302076"
                                 z3="-0.722181">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-4.485421"
                                 y3="-1.489194"
                                 z3="0.465623">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="4.348595"
                                 y3="-2.635456"
                                 z3="0.813898">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="4.558478"
                                 y3="0.847885"
                                 z3="-0.653516">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-3.941814"
                                 y3="-1.672154"
                                 z3="1.762321">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-5.510206"
                                 y3="-0.529087"
                                 z3="0.273944">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="4.330459"
                                 y3="-1.558731"
                                 z3="-0.277573">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="3.492524"
                                 y3="-2.186694"
                                 z3="2.030817">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="5.833741"
                                 y3="-2.829874"
                                 z3="1.253084">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="3.789809"
                                 y3="-3.949075"
                                 z3="0.215662">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="-4.403159"
                                 y3="-0.895559"
                                 z3="2.851445">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="-5.971109"
                                 y3="0.245706"
                                 z3="1.359678">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a32"
                                 x3="-5.41713"
                                 y3="0.068481"
                                 z3="2.651053">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-0.788091"
                                 y3="2.00908"
                                 z3="-2.422847">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-0.748398"
                                 y3="-0.497339"
                                 z3="-2.40627">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-2.279553"
                                 y3="-0.508117"
                                 z3="0.169877">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-1.319375"
                                 y3="4.473863"
                                 z3="0.739303">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-1.021754"
                                 y3="4.553458"
                                 z3="-1.012102">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="0.831192"
                                 y3="5.813683"
                                 z3="0.286253">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="1.180023"
                                 y3="4.920292"
                                 z3="1.789408">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="2.368478"
                                 y3="4.893053"
                                 z3="0.479558">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-3.417532"
                                 y3="-3.189942"
                                 z3="-0.299254">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-4.656708"
                                 y3="-2.789095"
                                 z3="-2.628503">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-5.661225"
                                 y3="-3.371964"
                                 z3="-1.351355">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="4.885571"
                                 y3="0.545268"
                                 z3="-1.659264">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="5.15598"
                                 y3="1.645806"
                                 z3="-0.189228">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-3.169245"
                                 y3="-2.435588"
                                 z3="1.925551">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-5.939946"
                                 y3="-0.42641"
                                 z3="-0.728048">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="3.494879"
                                 y3="-2.992069"
                                 z3="2.788542">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="2.452919"
                                 y3="-1.985606"
                                 z3="1.723997">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="3.900592"
                                 y3="-1.269613"
                                 z3="2.486877">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="5.87889"
                                 y3="-3.608487"
                                 z3="2.036334">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="6.251211"
                                 y3="-1.895056"
                                 z3="1.665158">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="6.464001"
                                 y3="-3.15786"
                                 z3="0.406073">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="3.83919"
                                 y3="-4.750352"
                                 z3="0.975206">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="2.737532"
                                 y3="-3.822232"
                                 z3="-0.093245">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="4.366645"
                                 y3="-4.264752"
                                 z3="-0.670626">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a57"
                                 x3="-3.979174"
                                 y3="-1.049001"
                                 z3="3.850109">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a58"
                                 x3="-6.763334"
                                 y3="0.986808"
                                 z3="1.203399">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a59"
                                 x3="-5.779397"
                                 y3="0.668816"
                                 z3="3.493223">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a16" order="S"/>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a6 a23" order="S"/>
                           <bond atomRefs2="a6 a26" order="S"/>
                           <bond atomRefs2="a7 a26" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a9 a35" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a10 a42" order="S"/>
                           <bond atomRefs2="a10 a43" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a33" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a34" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a16 a37" order="S"/>
                           <bond atomRefs2="a16 a36" order="S"/>
                           <bond atomRefs2="a17 a20" order="S"/>
                           <bond atomRefs2="a19 a39" order="S"/>
                           <bond atomRefs2="a19 a38" order="S"/>
                           <bond atomRefs2="a19 a40" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a41" order="S"/>
                           <bond atomRefs2="a21 a24" order="S"/>
                           <bond atomRefs2="a21 a25" order="S"/>
                           <bond atomRefs2="a22 a28" order="S"/>
                           <bond atomRefs2="a22 a27" order="S"/>
                           <bond atomRefs2="a22 a29" order="S"/>
                           <bond atomRefs2="a22 a26" order="S"/>
                           <bond atomRefs2="a23 a44" order="S"/>
                           <bond atomRefs2="a23 a45" order="S"/>
                           <bond atomRefs2="a24 a30" order="S"/>
                           <bond atomRefs2="a24 a46" order="S"/>
                           <bond atomRefs2="a25 a31" order="S"/>
                           <bond atomRefs2="a25 a47" order="S"/>
                           <bond atomRefs2="a27 a48" order="S"/>
                           <bond atomRefs2="a27 a50" order="S"/>
                           <bond atomRefs2="a27 a49" order="S"/>
                           <bond atomRefs2="a28 a53" order="S"/>
                           <bond atomRefs2="a28 a51" order="S"/>
                           <bond atomRefs2="a28 a52" order="S"/>
                           <bond atomRefs2="a29 a54" order="S"/>
                           <bond atomRefs2="a29 a55" order="S"/>
                           <bond atomRefs2="a29 a56" order="S"/>
                           <bond atomRefs2="a30 a32" order="S"/>
                           <bond atomRefs2="a30 a57" order="S"/>
                           <bond atomRefs2="a31 a32" order="S"/>
                           <bond atomRefs2="a31 a58" order="S"/>
                           <bond atomRefs2="a32 a59" order="S"/>
                        </bondArray>
                        <formula concise="C 22 H 27 N 3 O 6 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">434.3168999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C22H27N3O6S/c1-12-10-32-19-15(24-17(26)14(23)13-8-6-5-7-9-13)18(27)25(19)16(12)20(28)30-11-31-21(29)22(2,3)4/h5-9,14-15,19,24H,10-11,23H2,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,27,28,29,32,30,31,24,25,16,23,15,21,20,12,14,17,13,11,18,26,22,10,9,8,4,2,5,7,3,6,1/E:(2,3,4)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,12.3,13.3,16.3,17.3,18.3,20.3,21.3,26.1,27.1,28.1,29.1/rA:59SO1OO1O1OO1NNNCCC3C3C3CC3C3CCC3CCC3C3C3CCCC3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s1s8;s9s11;s2s8s12;s8;s14;s1s15;s4s9;s3s5s14;s15;s10s17;s20;;s3s6;s21;s21;s6s7s22;s22;s22;s22;s24;s25;s30s31;s11;s12;s9;s16;s16;s19;s19;s19;s20;s10;s10;s23;s23;s24;s25;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s31;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1668761 0.0772939 0.0626622</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= 31375 NPrTT= 158955 LenC2= 24648 LenP2D= 71623.</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= 382 RedAO= T EigKep= 9.96D-04 NBF= 382</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 382 1.00D-06 EigRej= -1.00D+00 NBFU= 382</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= 361 361 361 361 361 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">-1865.56826688095</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1865.15008761298</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.418179267968</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1865.95350935273</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.803421739747</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1866.09417667369</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.140667320957</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1866.25686796074</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.162691287051</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1866.26721493625</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.010346975512</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1866.27149582843</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004280892177</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1866.27182397083</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000328142402</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1866.27186635762</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000042386795</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1866.27187274854</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006390917</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1866.27217328031</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000300531771</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1866.27218227824</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000008997931</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1866.27217884788</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000003430361</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1866.27218281420</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003966316</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1866.27218295273</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000138530</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1866.27218295602</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003293</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1866.27218295693</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000909</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1866.27218295703</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000095</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1866.27218295703</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000005</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">-1866.27218296</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">19</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.858295531467e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.134588264185e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">4.135650165413e+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=      461656 IEndB=      461656 NGot=   939524096 MDV=   939225387</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939225387 LenY=   939079022</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= 939523120 using IRadAn= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Generate precomputed XC quadrature information.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">IRaf= 650000000 NMat= 180 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 180 NMatS0= 180 NMatT0= 0 NMatD0= 180 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Integrals replicated using symmetry in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 180 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">177 vectors produced by pass 0 Test12= 3.17D-14 1.00D-09 XBig12= 5.29D+02 7.00D+00.</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= 3.17D-14 1.00D-09 XBig12= 2.04D+02 1.98D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">177 vectors produced by pass 2 Test12= 3.17D-14 1.00D-09 XBig12= 6.76D-01 6.87D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">177 vectors produced by pass 3 Test12= 3.17D-14 1.00D-09 XBig12= 3.76D-04 1.14D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">125 vectors produced by pass 4 Test12= 3.17D-14 1.00D-09 XBig12= 7.15D-08 1.59D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">13 vectors produced by pass 5 Test12= 3.17D-14 1.00D-09 XBig12= 8.40D-12 3.24D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 3.17D-14 1.00D-09 XBig12= 3.32D-15 6.89D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 4.62D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 849 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 294.45 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">308.681 -18.950 320.083 6.981 28.899 254.574</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">486.414 -72.463 581.551 33.397 81.482 525.606</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">PT14583.500S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-09-23T08:32:21.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="122">-88.10068 -18.81726 -18.80521 -18.77674 -18.77134 -18.76190 -18.75070 -14.06463 -14.04471 -13.97265 -10.04885 -10.02425 -10.02393 -10.01396 -10.00985 -9.99072 -9.97906 -9.97421 -9.96135 -9.95847 -9.95329 -9.92541 -9.92039 -9.91386 -9.91323 -9.91221 -9.91197 -9.91122 -9.90555 -9.88598 -9.87486 -9.87126 -7.70148 -5.72443 -5.72103 -5.70995 -1.03097 -1.00314 -0.98381 -0.96511 -0.95146 -0.92723 -0.92215 -0.86415 -0.81434 -0.78876 -0.77686 -0.75277 -0.74264 -0.70360 -0.69404 -0.67918 -0.67780 -0.65288 -0.63889 -0.61709 -0.61414 -0.60807 -0.59790 -0.57469 -0.56314 -0.55487 -0.55062 -0.53688 -0.53230 -0.51417 -0.48386 -0.48024 -0.47054 -0.46310 -0.45523 -0.44322 -0.44119 -0.43630 -0.43061 -0.42578 -0.42207 -0.41884 -0.41338 -0.41056 -0.40237 -0.39763 -0.39330 -0.39277 -0.38775 -0.38254 -0.37804 -0.37726 -0.37604 -0.37347 -0.36791 -0.36475 -0.36192 -0.35568 -0.34868 -0.34583 -0.34507 -0.33209 -0.33082 -0.32859 -0.32368 -0.31406 -0.31344 -0.30978 -0.30660 -0.30373 -0.30329 -0.28687 -0.28246 -0.28136 -0.27452 -0.26354 -0.25326 -0.24416 -0.24149 -0.23357 -0.22742 -0.22494 -0.22120 -0.21645 -0.21149 -0.17900</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="260">-0.10231 -0.05767 -0.04907 -0.04689 -0.04598 -0.03714 -0.02181 -0.00618 0.01441 0.05376 0.06073 0.06333 0.06994 0.07473 0.08453 0.08777 0.08914 0.09037 0.09900 0.10237 0.10618 0.10806 0.11433 0.11669 0.12358 0.12532 0.12680 0.12783 0.13054 0.13355 0.13550 0.13862 0.14780 0.15151 0.15344 0.15828 0.16063 0.16170 0.16345 0.16778 0.17019 0.17685 0.17824 0.17987 0.18209 0.18727 0.19326 0.19591 0.19987 0.20228 0.20805 0.21386 0.21506 0.21834 0.21982 0.22559 0.22936 0.23324 0.24059 0.24676 0.24817 0.25202 0.25456 0.25711 0.26397 0.26759 0.27061 0.27239 0.27486 0.28314 0.28771 0.29375 0.29461 0.29765 0.30013 0.30637 0.31059 0.31595 0.31955 0.32387 0.32847 0.33563 0.33681 0.33945 0.34337 0.34694 0.35146 0.35551 0.35987 0.36505 0.37127 0.37431 0.37696 0.38369 0.38585 0.38733 0.38939 0.39474 0.40053 0.40269 0.40724 0.41090 0.41876 0.41986 0.42185 0.42789 0.43410 0.44085 0.44618 0.45174 0.45798 0.46656 0.46928 0.47800 0.49453 0.49637 0.50109 0.51453 0.51663 0.52311 0.52467 0.53214 0.53819 0.54212 0.54751 0.55086 0.56156 0.56576 0.56932 0.58185 0.59396 0.60024 0.61177 0.61628 0.62250 0.62743 0.63762 0.65484 0.65670 0.65876 0.67325 0.68515 0.69858 0.70314 0.71027 0.71651 0.72574 0.73857 0.74665 0.76799 0.78278 0.78992 0.79978 0.80746 0.82171 0.82642 0.83279 0.84460 0.85999 0.87053 0.87270 0.88429 0.89263 0.89273 0.89602 0.90226 0.91429 0.91954 0.92684 0.93570 0.94311 0.95685 0.95997 0.96584 0.97856 0.99032 0.99138 1.00433 1.01770 1.03422 1.03726 1.04456 1.05371 1.06328 1.06809 1.07560 1.07647 1.08699 1.09611 1.10203 1.10505 1.10986 1.11957 1.13300 1.14091 1.14572 1.15635 1.15811 1.16492 1.16961 1.17298 1.20650 1.21188 1.21839 1.24756 1.25266 1.27908 1.28724 1.29835 1.31067 1.34123 1.34619 1.36772 1.38107 1.44431 1.47656 1.49185 1.56056 1.63766 1.67705 1.68517 1.73655 1.75718 1.81158 5.13309 5.15444 5.25115 7.39318 22.30470 22.32091 22.41365 22.43873 22.45266 22.47674 22.50199 22.53920 22.54518 22.55215 22.58101 22.58526 22.60738 22.61751 22.63327 22.64354 22.65302 22.66067 22.68389 22.68727 22.70928 22.77314 31.49076 31.49257 31.50408 41.48515 41.51848 41.53631 41.54182 41.55119 41.56625 191.63372</array>
                     <module cmlx:templateRef="l601.state">
                        <scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
                     </module>
                     <module cmlx:templateRef="mulliken">
                        <module cmlx:templateRef="l601.mullik">
                           <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                           <list cmlx:templateRef="row">
                              <array dataType="xsd:integer" dictRef="cc:serial" size="59">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="59">S O O O O O O 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 H H H H H H H H H H H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="59">0.221524 -0.167633 -0.246082 -0.278021 -0.236829 -0.257424 -0.221112 -0.156818 -0.368881 -0.654686 -0.495014 -0.178091 0.117540 0.149054 0.339273 -0.804657 0.213009 0.210897 -0.774722 -0.310646 0.422909 0.145717 -0.230389 -0.460187 -0.366394 0.291360 -0.709150 -0.699363 -0.698202 -0.221852 -0.219258 -0.238968 0.325500 0.312693 0.354801 0.278639 0.284512 0.218704 0.252030 0.270901 0.239637 0.319288 0.273570 0.250434 0.250827 0.248682 0.282653 0.197767 0.264895 0.233134 0.218521 0.235518 0.218912 0.203340 0.235885 0.227202 0.229343 0.226562 0.229146</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="32">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="32">S O O O O O O 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</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="32">0.221524 -0.167633 -0.246082 -0.278021 -0.236829 -0.257424 -0.221112 -0.156818 -0.014081 -0.061828 -0.169514 0.134602 0.117540 0.149054 0.339273 -0.241506 0.213009 0.210897 -0.033087 -0.071010 0.422909 0.145717 0.270872 -0.211505 -0.083741 0.291360 -0.013354 -0.026412 -0.031776 0.007491 0.007305 -0.009821</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">-5.52896567e-01 1.31721223e+00 9.20304530e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">3.08680875e+02 -1.89497357e+01 3.20083076e+02 6.98139419e+00 2.88987451e+01 2.54574364e+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">-12.3657 -8.1890 -4.6580 -0.2154 -0.0007 -0.0004 0.0010 6.1952 17.7109</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="171">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="171">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="171">-11.6119 4.5741 16.9240 20.2113 24.6969 36.8874 46.5738 49.1670 58.7651 65.2325 69.9710 77.4446 87.4325 111.1751 117.6734 124.5909 140.7673 158.0305 177.1537 183.7881 190.7854 199.9731 212.1519 221.9360 237.1104 246.0163 250.0652 266.7968 272.1621 300.2355 306.9255 312.3768 314.3526 339.8935 352.7996 357.2206 364.0616 368.2900 382.8712 396.9551 407.9279 432.1018 437.8186 445.8588 481.4409 489.8797 516.8993 537.3974 540.3599 555.7290 573.6797 586.0866 611.6385 620.3184 631.8558 642.0390 676.1752 697.2081 707.6832 710.9398 720.3546 721.6931 733.0416 741.5053 748.0551 775.3988 792.7745 833.1414 834.3614 842.6404 862.4647 866.4719 877.5098 907.8371 920.2594 933.9089 934.5285 939.8198 955.9253 961.7875 973.9318 984.0861 989.0851 996.4056 1000.4512 1022.4351 1022.8091 1025.0460 1033.3582 1034.2461 1058.4782 1069.2502 1086.4202 1108.5479 1114.8814 1133.4660 1141.5388 1167.8239 1170.3876 1178.6423 1182.3034 1192.9216 1196.9063 1207.5115 1216.3023 1220.6703 1229.9305 1231.4193 1252.7984 1263.2568 1272.0741 1276.0657 1287.8476 1301.1339 1318.7259 1334.9347 1370.7555 1371.6513 1381.7514 1384.3402 1386.1496 1401.1692 1407.5271 1418.5512 1430.2388 1440.6459 1453.6662 1455.3148 1459.5402 1466.5579 1471.5209 1477.5183 1477.6906 1479.7031 1487.4108 1503.0380 1583.4916 1592.4419 1608.7633 1619.3005 1633.1488 1642.1862 1657.0645 1730.1898 2834.1055 2975.2211 2979.6864 2989.0219 2993.3890 2994.6413 3047.2496 3053.8768 3061.2940 3065.7194 3076.3208 3078.5199 3087.2391 3090.1642 3094.8577 3097.1901 3106.8052 3114.4820 3122.5096 3126.7040 3140.2578 3153.9865 3154.4683 3165.2633 3466.5236 3502.1476 3613.6507</array>
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                  <bond atomRefs2="a1 a16" order="S"/>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a3 a23" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a4 a17" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a6 a23" order="S"/>
                  <bond atomRefs2="a6 a26" order="S"/>
                  <bond atomRefs2="a7 a26" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a9 a35" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a10 a42" order="S"/>
                  <bond atomRefs2="a10 a43" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a33" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a34" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a16 a37" order="S"/>
                  <bond atomRefs2="a16 a36" order="S"/>
                  <bond atomRefs2="a17 a20" order="S"/>
                  <bond atomRefs2="a19 a39" order="S"/>
                  <bond atomRefs2="a19 a38" order="S"/>
                  <bond atomRefs2="a19 a40" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a41" order="S"/>
                  <bond atomRefs2="a21 a24" order="S"/>
                  <bond atomRefs2="a21 a25" order="S"/>
                  <bond atomRefs2="a22 a28" order="S"/>
                  <bond atomRefs2="a22 a27" order="S"/>
                  <bond atomRefs2="a22 a29" order="S"/>
                  <bond atomRefs2="a22 a26" order="S"/>
                  <bond atomRefs2="a23 a44" order="S"/>
                  <bond atomRefs2="a23 a45" order="S"/>
                  <bond atomRefs2="a24 a30" order="S"/>
                  <bond atomRefs2="a24 a46" order="S"/>
                  <bond atomRefs2="a25 a31" order="S"/>
                  <bond atomRefs2="a25 a47" order="S"/>
                  <bond atomRefs2="a27 a48" order="S"/>
                  <bond atomRefs2="a27 a50" order="S"/>
                  <bond atomRefs2="a27 a49" order="S"/>
                  <bond atomRefs2="a28 a53" order="S"/>
                  <bond atomRefs2="a28 a51" order="S"/>
                  <bond atomRefs2="a28 a52" order="S"/>
                  <bond atomRefs2="a29 a54" order="S"/>
                  <bond atomRefs2="a29 a55" order="S"/>
                  <bond atomRefs2="a29 a56" order="S"/>
                  <bond atomRefs2="a30 a32" order="S"/>
                  <bond atomRefs2="a30 a57" order="S"/>
                  <bond atomRefs2="a31 a32" order="S"/>
                  <bond atomRefs2="a31 a58" order="S"/>
                  <bond atomRefs2="a32 a59" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">434.3168999999997</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C22H27N3O6S/c1-12-10-32-19-15(24-17(26)14(23)13-8-6-5-7-9-13)18(27)25(19)16(12)20(28)30-11-31-21(29)22(2,3)4/h5-9,14-15,19,24H,10-11,23H2,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,27,28,29,32,30,31,24,25,16,23,15,21,20,12,14,17,13,11,18,26,22,10,9,8,4,2,5,7,3,6,1/E:(2,3,4)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,12.3,13.3,16.3,17.3,18.3,20.3,21.3,26.1,27.1,28.1,29.1/rA:59SO1OO1O1OO1NNNCCC3C3C3CC3C3CCC3CCC3C3C3CCCC3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s1s8;s9s11;s2s8s12;s8;s14;s1s15;s4s9;s3s5s14;s15;s10s17;s20;;s3s6;s21;s21;s6s7s22;s22;s22;s22;s24;s25;s30s31;s11;s12;s9;s16;s16;s19;s19;s19;s20;s10;s10;s23;s23;s24;s25;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s31;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
