<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:g="http://www.iochem-bd.org/dictionary/gaussian/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:compchem="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        convention="convention:compchem"
        id="gaussian.log">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2028</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000026551</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">28-Apr-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Cl"
                        id="a1"
                        x3="7.8349"
                        y3="-3.3944"
                        z3="0.1076"/>
                  <atom elementType="S" id="a2" x3="4.2941" y3="1.7499" z3="0.4865"/>
                  <atom elementType="O"
                        id="a3"
                        x3="4.8202"
                        y3="2.7220"
                        z3="-0.4614"/>
                  <atom elementType="O" id="a4" x3="4.2509" y3="2.0739" z3="1.9065"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-3.3537"
                        y3="-0.2409"
                        z3="-1.4643"/>
                  <atom elementType="O"
                        id="a6"
                        x3="-2.2831"
                        y3="-0.2808"
                        z3="0.5896"/>
                  <atom elementType="O"
                        id="a7"
                        x3="-8.4956"
                        y3="0.2264"
                        z3="1.4570"/>
                  <atom elementType="O"
                        id="a8"
                        x3="-7.2525"
                        y3="1.8961"
                        z3="0.7600"/>
                  <atom elementType="N"
                        id="a9"
                        x3="-1.1788"
                        y3="0.4058"
                        z3="-1.3628"/>
                  <atom elementType="N"
                        id="a10"
                        x3="-7.4731"
                        y3="0.6667"
                        z3="0.8783"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.6828"
                        y3="1.3542"
                        z3="-0.0581"/>
                  <atom elementType="C"
                        id="a12"
                        x3="5.2973"
                        y3="0.2924"
                        z3="0.3793"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.3482"
                        y3="1.4920"
                        z3="-1.4052"/>
                  <atom elementType="C"
                        id="a14"
                        x3="1.7303"
                        y3="0.9003"
                        z3="0.8542"/>
                  <atom elementType="C"
                        id="a15"
                        x3="0.1086"
                        y3="0.7216"
                        z3="-0.9277"/>
                  <atom elementType="C"
                        id="a16"
                        x3="1.0611"
                        y3="1.1757"
                        z3="-1.8400"/>
                  <atom elementType="C"
                        id="a17"
                        x3="0.4433"
                        y3="0.5839"
                        z3="0.4194"/>
                  <atom elementType="C"
                        id="a18"
                        x3="5.9862"
                        y3="0.0370"
                        z3="-0.7909"/>
                  <atom elementType="C"
                        id="a19"
                        x3="5.3680"
                        y3="-0.5550"
                        z3="1.4682"/>
                  <atom elementType="C"
                        id="a20"
                        x3="6.7756"
                        y3="-1.1098"
                        z3="-0.8754"/>
                  <atom elementType="C"
                        id="a21"
                        x3="6.1576"
                        y3="-1.7017"
                        z3="1.3838"/>
                  <atom elementType="C"
                        id="a22"
                        x3="6.8613"
                        y3="-1.9793"
                        z3="0.2120"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-2.2593"
                        y3="-0.0579"
                        z3="-0.6154"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-4.5019"
                        y3="-0.7076"
                        z3="-0.8160"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-5.3915"
                        y3="0.2106"
                        z3="-0.3063"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-6.5361"
                        y3="-0.2553"
                        z3="0.3407"/>
                  <atom elementType="C"
                        id="a27"
                        x3="-4.6951"
                        y3="-2.0666"
                        z3="-0.7137"/>
                  <atom elementType="C"
                        id="a28"
                        x3="-6.7602"
                        y3="-1.6268"
                        z3="0.4606"/>
                  <atom elementType="C"
                        id="a29"
                        x3="-5.8396"
                        y3="-2.5324"
                        z3="-0.0666"/>
                  <atom elementType="H"
                        id="a30"
                        x3="3.0750"
                        y3="1.8358"
                        z3="-2.1358"/>
                  <atom elementType="H"
                        id="a31"
                        x3="1.9725"
                        y3="0.7803"
                        z3="1.9066"/>
                  <atom elementType="H"
                        id="a32"
                        x3="0.8144"
                        y3="1.2860"
                        z3="-2.8930"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-0.2397"
                        y3="0.2374"
                        z3="1.1825"/>
                  <atom elementType="H"
                        id="a34"
                        x3="5.9257"
                        y3="0.6983"
                        z3="-1.6495"/>
                  <atom elementType="H"
                        id="a35"
                        x3="4.8208"
                        y3="-0.3627"
                        z3="2.3857"/>
                  <atom elementType="H"
                        id="a36"
                        x3="7.3172"
                        y3="-1.3142"
                        z3="-1.7954"/>
                  <atom elementType="H"
                        id="a37"
                        x3="6.2132"
                        y3="-2.3714"
                        z3="2.2383"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-1.3539"
                        y3="0.5298"
                        z3="-2.3571"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-5.1849"
                        y3="1.2712"
                        z3="-0.4187"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-3.9787"
                        y3="-2.7710"
                        z3="-1.1245"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-7.6404"
                        y3="-2.0260"
                        z3="0.9581"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-6.0135"
                        y3="-3.6005"
                        z3="0.0264"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a22" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a5 a24" order="S"/>
                  <bond atomRefs2="a5 a23" order="S"/>
                  <bond atomRefs2="a6 a23" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a9 a38" order="S"/>
                  <bond atomRefs2="a10 a26" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a12 a19" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a30" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a31" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a16 a32" order="S"/>
                  <bond atomRefs2="a17 a33" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a34" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a35" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a36" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a21 a37" order="S"/>
                  <bond atomRefs2="a24 a27" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a25 a39" order="S"/>
                  <bond atomRefs2="a26 a28" order="S"/>
                  <bond atomRefs2="a27 a29" order="S"/>
                  <bond atomRefs2="a27 a40" order="S"/>
                  <bond atomRefs2="a28 a29" order="S"/>
                  <bond atomRefs2="a28 a41" order="S"/>
                  <bond atomRefs2="a29 a42" order="S"/>
               </bondArray>
               <formula concise="C 19 H 13 Cl 1 N 2 O 6 S 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">419.73109999999974</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/C19H13ClN2O6S/c20-13-4-8-17(9-5-13)29(26,27)18-10-6-14(7-11-18)21-19(23)28-16-3-1-2-15(12-16)22(24)25/h1-12,21H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:29,28,27,20,21,16,17,18,19,13,14,25,22,15,26,24,12,11,23,1,9,10,6,7,8,3,4,5,2/E:(4,5)(6,7)(8,9)(10,11)(24,25)(26,27)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,23.1,24.1,25.1,26.1,27.1/rA:42ClSO1O1OO1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;s2;s2;;;;;;s7s8;s2;s2;s11;s11;s9;s13s15;s14s15;s12;s12;s18;s19;s1s20s21;s5s6s9;s5;s24;s10s25;s24;s26;s27s28;s13;s14;s16;s17;s18;s19;s20;s21;s9;s25;s27;s28;s29;/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-444.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=000026551.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000026551</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="42">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="42">35 32 16 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 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="42">34.9688527 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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="42">3 0 0 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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="42">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="44">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="44">1 2 2 2 2 5 5 6 7 8 9 9 9 10 11 11 12 12 13 13 14 14 15 15 16 17 18 18 19 19 20 20 21 21 24 24 25 25 26 27 27 28 28 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="44">22 3 4 11 12 23 24 23 10 10 15 23 38 26 13 14 18 19 16 30 17 31 16 17 32 33 20 34 21 35 22 36 22 37 25 27 26 39 28 29 40 29 41 42</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="44">1.7208 1.4561 1.4571 1.7463 1.7726 1.3971 1.3987 1.2257 1.2547 1.2546 1.3951 1.3932 1.0172 1.4202 1.3949 1.3948 1.3817 1.3816 1.3949 1.0864 1.3948 1.0866 1.3949 1.3949 1.0871 1.0811 1.3948 1.0854 1.3948 1.0855 1.3949 1.087 1.3948 1.0871 1.3763 1.3765 1.3949 1.0864 1.3949 1.3948 1.0854 1.3948 1.087 1.0862</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="44">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="70">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="70">3 3 3 4 4 11 23 15 15 23 7 7 8 2 2 13 2 2 18 11 11 16 11 11 17 9 9 16 13 13 15 14 14 15 12 12 20 12 12 21 18 18 22 19 19 22 1 1 20 5 5 6 5 5 25 24 24 26 10 10 25 24 24 29 26 26 29 27 27 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="70">2 2 2 2 2 2 5 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="70">4 11 12 11 12 12 24 23 38 38 8 26 26 13 14 14 18 19 19 16 30 30 17 31 31 16 17 17 15 32 32 15 33 33 20 34 34 21 35 35 22 36 36 22 37 37 20 21 21 6 9 9 25 27 27 26 39 39 25 28 28 29 40 40 29 41 41 28 42 42</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="70">119.7791 106.3579 107.7625 109.0835 104.9833 108.483 113.8983 128.5849 115.8555 115.5596 122.0491 118.9751 118.9758 120.0094 119.9905 120.0 119.0362 119.0525 121.9113 119.9986 121.3501 118.6493 120.0013 121.1457 118.8519 119.9885 120.0171 119.9943 120.0019 119.2296 120.7683 120.0038 115.8223 124.1739 119.0426 121.9728 118.9829 119.0468 122.123 118.8275 120.0032 119.2018 120.7949 120.0049 119.1996 120.7953 120.0033 120.0056 119.9911 123.9413 108.9746 127.0841 118.6615 118.6259 122.7126 118.6409 119.3457 122.0133 120.0069 119.9858 120.0073 118.6431 121.3292 120.0277 119.9905 122.0412 117.9683 120.0056 119.9661 120.0284</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="70">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="100">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="100">3 3 4 4 12 12 3 3 4 4 11 11 24 24 23 23 23 23 38 38 15 15 38 38 7 7 8 8 2 2 14 14 2 2 13 13 2 2 19 19 2 2 18 18 11 11 30 30 11 11 31 31 9 9 17 17 9 9 16 16 12 12 34 34 12 12 35 35 18 18 36 36 19 19 37 37 5 5 27 27 5 5 25 25 24 24 39 39 10 10 25 25 24 24 40 40 26 26 41 41</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="100">2 2 2 2 2 2 2 2 2 2 2 2 5 5 5 5 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 24 24 24 24 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="100">11 11 11 11 11 11 12 12 12 12 12 12 23 23 24 24 15 15 15 15 23 23 23 23 26 26 26 26 13 13 13 13 14 14 14 14 18 18 18 18 19 19 19 19 16 16 16 16 17 17 17 17 16 16 16 16 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 25 25 25 25 27 27 27 27 26 26 26 26 28 28 28 28 29 29 29 29 29 29 29 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="100">13 14 13 14 13 14 18 19 18 19 18 19 6 9 25 27 16 17 16 17 5 6 5 6 25 28 25 28 16 30 16 30 17 31 17 31 20 34 20 34 21 35 21 35 15 32 15 32 15 33 15 33 13 32 13 32 14 33 14 33 22 36 22 36 22 37 22 37 1 21 1 21 1 20 1 20 26 39 26 39 29 40 29 40 10 28 10 28 29 41 29 41 28 42 28 42 27 42 27 42</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="100">25.6784 -154.3205 156.1639 -23.8351 -90.0018 89.9993 -24.7537 155.2293 -153.4805 26.5025 90.0114 -90.0055 0.0281 -179.9998 89.9719 -90.0021 -179.9965 -0.0236 0.0045 179.9773 -179.997 -0.026 0.0021 179.9731 -179.9607 -0.0033 0.0251 179.9825 179.9921 0.507 -0.0089 -179.494 -179.9863 -0.3771 0.0148 179.624 -179.9995 -0.4692 0.0179 179.5483 -179.989 0.6171 -0.0065 -179.4004 0.0 -179.8885 179.4989 -0.3896 -0.0117 179.9094 -179.6298 0.2913 179.9759 -0.1373 0.0031 179.8898 -179.9701 0.1157 0.0027 -179.9114 -0.0116 179.8878 -179.5562 0.3432 -0.0112 -179.8594 179.4028 -0.4453 179.9837 -0.0057 0.0858 -179.9035 -179.9721 0.0172 -0.1264 179.8629 -179.97 0.0739 0.0029 -179.9532 179.9637 -0.0553 -0.0092 179.9718 179.9602 0.0027 -0.085 179.9576 -179.9592 0.0333 -0.0018 179.9907 0.01 -179.9958 -179.9713 0.0229 -0.0047 -179.9989 -179.9974 0.0083</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="100">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">224</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">252</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">42</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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= 21736 NPrTT= 111331 LenC2= 14947 LenP2D= 45226.</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= 332 RedAO= T EigKep= 5.19D-04 NBF= 332</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 332 1.00D-06 EigRej= -1.00D+00 NBFU= 332</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 35 out of a maximum of 224</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
                            size="120">0.00043 0.00613 0.00701 0.00798 0.01309 0.01421 0.01633 0.01729 0.01753 0.01777 0.01881 0.01961 0.02067 0.02100 0.02130 0.02150 0.02154 0.02157 0.02157 0.02157 0.02158 0.02158 0.02160 0.02173 0.02182 0.02185 0.02195 0.02217 0.02251 0.02278 0.02290 0.02310 0.02358 0.02518 0.02734 0.06431 0.09645 0.09761 0.10516 0.12198 0.13170 0.14560 0.15513 0.15814 0.15925 0.15959 0.15990 0.15997 0.15999 0.16004 0.16010 0.16031 0.16073 0.16528 0.18207 0.19386 0.21864 0.21988 0.22005 0.22213 0.22931 0.22980 0.23337 0.23628 0.23984 0.24210 0.24532 0.24654 0.24795 0.24969 0.25011 0.25088 0.25267 0.25874 0.27394 0.29361 0.32428 0.32574 0.35051 0.35144 0.35154 0.35162 0.35170 0.35205 0.35227 0.35262 0.35314 0.35344 0.35452 0.35651 0.37264 0.39466 0.41362 0.42392 0.42465 0.42596 0.42713 0.43045 0.43207 0.44021 0.44845 0.46024 0.46357 0.46453 0.46478 0.46486 0.46550 0.46753 0.46908 0.47978 0.48256 0.48534 0.49047 0.51453 0.59263 0.64751 0.79435 0.81671 0.88941 0.91563</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-3.28755576D-09.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00229467 0.00000248 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000129 0.00000000 0.00000000</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="214">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 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="214">3.43502 3.09599 3.09400 3.57310 3.58516 2.69146 2.68394 2.36179 2.43759 2.43906 2.68176 2.61341 1.93289 2.81090 2.65325 2.65099 2.65264 2.65286 2.65879 2.06875 2.66422 2.06920 2.68865 2.68677 2.07210 2.06225 2.67081 2.06903 2.67075 2.06901 2.66585 2.06621 2.66583 2.06619 2.66329 2.67766 2.65891 2.06392 2.66776 2.67253 2.06038 2.66225 2.06425 2.06813 2.16388 1.85700 1.85561 1.86304 1.85699 1.84576 2.16994 2.22645 2.05072 2.00600 2.16766 2.05625 2.05928 2.06238 2.07076 2.14841 2.06122 2.06159 2.15861 2.05948 2.10139 2.12189 2.07468 2.09836 2.10975 2.04055 2.14230 2.10028 2.09982 2.08729 2.09604 2.08315 2.10608 2.09393 2.06160 2.10277 2.11833 2.06156 2.10337 2.11780 2.07283 2.10713 2.10319 2.07285 2.10693 2.10336 2.07238 2.07234 2.13838 2.20272 1.84299 2.23746 1.97095 2.19439 2.11784 2.06080 2.11688 2.10551 2.06451 2.07933 2.13934 2.06995 2.10173 2.11150 2.05625 2.09116 2.13577 2.12220 2.07333 2.08766 0.35444 -2.72751 2.69637 -0.38558 -1.61410 1.58713 -0.36097 2.71921 -2.69772 0.38246 1.60854 -1.59446 -0.00177 3.13836 -3.11020 0.03541 3.13122 -0.02181 -0.00683 3.12333 -3.13805 0.00204 0.00008 3.14017 3.14121 0.00033 -0.00006 -3.14093 -3.11111 -0.00022 -0.03201 3.07889 3.11210 0.00040 0.03328 -3.07843 3.10939 0.00076 0.03289 -3.07574 -3.10930 -0.00011 -0.03282 3.07637 0.00715 3.14069 -3.10336 0.03018 -0.00935 3.13896 3.10215 -0.03273 -3.13749 0.01220 0.01525 -3.11825 3.13932 -0.00894 -0.01409 3.12084 -0.00818 -3.14036 3.10014 -0.03204 0.00804 3.14042 -3.10087 0.03151 3.14032 -0.01534 -0.01066 3.11687 -3.14025 0.01541 0.01054 -3.11699 -3.13845 0.00308 -0.00068 3.14085 3.13811 -0.00509 0.00085 3.14083 -3.14074 0.00012 0.00092 -3.14141 3.14109 -0.00078 0.00025 3.14155 -0.00047 3.14147 -3.14044 0.00150 -0.00006 3.14117 -3.14136 -0.00013</array>
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                     </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">0.000025 0.000003 0.011771 0.002295</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 NO YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-6.379014e-09</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed on the basis of negligible forces.</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="44">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="44">1 2 2 2 2 5 5 6 7 8 9 9 9 10 11 11 12 12 13 13 14 14 15 15 16 17 18 18 19 19 20 20 21 21 24 24 25 25 26 27 27 28 28 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="44">22 3 4 11 12 23 24 23 10 10 15 23 38 26 13 14 18 19 16 30 17 31 16 17 32 33 20 34 21 35 22 36 22 37 25 27 26 39 28 29 40 29 41 42</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="44">1.8177 1.6383 1.6373 1.8908 1.8972 1.4243 1.4203 1.2498 1.2899 1.2907 1.4191 1.383 1.0228 1.4875 1.404 1.4028 1.4037 1.4038 1.407 1.0947 1.4098 1.095 1.4228 1.4218 1.0965 1.0913 1.4133 1.0949 1.4133 1.0949 1.4107 1.0934 1.4107 1.0934 1.4094 1.417 1.407 1.0922 1.4117 1.4142 1.0903 1.4088 1.0924 1.0944</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="44">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="70">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="70">3 3 3 4 4 11 23 15 15 23 7 7 8 2 2 13 2 2 18 11 11 16 11 11 17 9 9 16 13 13 15 14 14 15 12 12 20 12 12 21 18 18 22 19 19 22 1 1 20 5 5 6 5 5 25 24 24 26 10 10 25 24 24 29 26 26 29 27 27 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="70">2 2 2 2 2 2 5 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="70">4 11 12 11 12 12 24 23 38 38 8 26 26 13 14 14 18 19 19 16 30 30 17 31 31 16 17 17 15 32 32 15 33 33 20 34 34 21 35 35 22 36 36 22 37 37 20 21 21 6 9 9 25 27 27 26 39 39 25 28 28 29 40 40 29 41 41 28 42 42</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="70">123.981 106.3981 106.3185 106.7443 106.3976 105.7542 124.3286 127.5663 117.4978 114.9356 124.1975 117.8147 117.9879 118.1655 118.6456 123.0948 118.0993 118.1206 123.6791 117.9997 120.4008 121.5755 118.8703 120.2272 120.8799 116.9147 122.7447 120.3373 120.3111 119.5929 120.0944 119.3559 120.6694 119.9736 118.1208 120.48 121.3715 118.1185 120.5139 121.3408 118.7642 120.7299 120.5037 118.7656 120.7184 120.5139 118.7387 118.7361 122.5204 126.2068 105.5958 128.1973 112.927 125.7294 121.3432 118.0749 121.2881 120.637 118.2879 119.1371 122.575 118.5992 120.4205 120.9802 117.8147 119.8148 122.3705 121.5929 118.793 119.6141</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="70">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="99">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="99">3 3 4 4 12 12 3 3 4 4 11 11 24 24 23 23 23 23 38 38 15 15 38 38 7 7 8 8 2 2 14 14 2 2 13 13 2 2 19 19 2 2 18 18 11 11 30 30 11 11 31 31 9 9 17 17 9 9 16 16 12 12 34 34 12 12 35 35 18 18 36 36 19 19 37 37 5 5 27 27 5 5 25 25 24 24 39 39 10 10 25 25 24 24 40 40 26 26 41</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="99">2 2 2 2 2 2 2 2 2 2 2 2 5 5 5 5 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 24 24 24 24 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="99">11 11 11 11 11 11 12 12 12 12 12 12 23 23 24 24 15 15 15 15 23 23 23 23 26 26 26 26 13 13 13 13 14 14 14 14 18 18 18 18 19 19 19 19 16 16 16 16 17 17 17 17 16 16 16 16 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 25 25 25 25 27 27 27 27 26 26 26 26 28 28 28 28 29 29 29 29 29 29 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="99">13 14 13 14 13 14 18 19 18 19 18 19 6 9 25 27 16 17 16 17 5 6 5 6 25 28 25 28 16 30 16 30 17 31 17 31 20 34 20 34 21 35 21 35 15 32 15 32 15 33 15 33 13 32 13 32 14 33 14 33 22 36 22 36 22 37 22 37 1 21 1 21 1 20 1 20 26 39 26 39 29 40 29 40 10 28 10 28 29 41 29 41 28 42 28 42 27 42 27</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="99">20.3078 -156.2749 154.4905 -22.0921 -92.4814 90.936 -20.6819 155.7992 -154.5679 21.9132 92.1628 -91.3561 -0.1015 179.8148 -178.2012 2.0289 179.4057 -1.2494 -0.3915 178.9534 -179.7971 0.1169 0.0045 179.9185 179.9781 0.019 -0.0032 -179.9623 -178.2537 -0.0126 -1.8338 176.4074 178.3104 0.0229 1.9068 -176.3808 178.1548 0.0433 1.8846 -176.227 -178.15 -0.0064 -1.8805 176.2631 0.4098 179.9485 -177.8095 1.7292 -0.5359 179.8489 177.7401 -1.8751 -179.7648 0.6989 0.8736 -178.6627 179.8697 -0.5124 -0.8072 178.8107 -0.4688 -179.9297 177.625 -1.8358 0.4607 179.9331 -177.6667 1.8056 179.927 -0.8788 -0.6109 178.5833 -179.9228 0.8829 0.6037 -178.5905 -179.82 0.1763 -0.0387 179.9576 179.8007 -0.2917 0.0488 179.9564 -179.951 0.0066 0.0528 -179.9897 179.9713 -0.045 0.0141 179.9978 -0.0272 179.9932 -179.9342 0.0862 -0.0035 179.976 -179.9867</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="99">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Cl"
                                 id="a1"
                                 x3="7.8349"
                                 y3="-3.3944"
                                 z3="0.1076">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S" id="a2" x3="4.2941" y3="1.7499" z3="0.4865">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="4.8202"
                                 y3="2.7220"
                                 z3="-0.4614">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a4" x3="4.2509" y3="2.0739" z3="1.9065">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-3.3537"
                                 y3="-0.2409"
                                 z3="-1.4643">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-2.2831"
                                 y3="-0.2808"
                                 z3="0.5896">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-8.4956"
                                 y3="0.2264"
                                 z3="1.4570">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-7.2525"
                                 y3="1.8961"
                                 z3="0.7600">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="-1.1788"
                                 y3="0.4058"
                                 z3="-1.3628">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a10"
                                 x3="-7.4731"
                                 y3="0.6667"
                                 z3="0.8783">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.6828"
                                 y3="1.3542"
                                 z3="-0.0581">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="5.2973"
                                 y3="0.2924"
                                 z3="0.3793">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.3482"
                                 y3="1.4920"
                                 z3="-1.4052">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.7303"
                                 y3="0.9003"
                                 z3="0.8542">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="0.1086"
                                 y3="0.7216"
                                 z3="-0.9277">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="1.0611"
                                 y3="1.1757"
                                 z3="-1.8400">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="0.4433"
                                 y3="0.5839"
                                 z3="0.4194">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="5.9862"
                                 y3="0.0370"
                                 z3="-0.7909">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="5.3680"
                                 y3="-0.5550"
                                 z3="1.4682">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="6.7756"
                                 y3="-1.1098"
                                 z3="-0.8754">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="6.1576"
                                 y3="-1.7017"
                                 z3="1.3838">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="6.8613"
                                 y3="-1.9793"
                                 z3="0.2120">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-2.2593"
                                 y3="-0.0579"
                                 z3="-0.6154">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-4.5019"
                                 y3="-0.7076"
                                 z3="-0.8160">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-5.3915"
                                 y3="0.2106"
                                 z3="-0.3063">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-6.5361"
                                 y3="-0.2553"
                                 z3="0.3407">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-4.6951"
                                 y3="-2.0666"
                                 z3="-0.7137">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-6.7602"
                                 y3="-1.6268"
                                 z3="0.4606">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-5.8396"
                                 y3="-2.5324"
                                 z3="-0.0666">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="3.0750"
                                 y3="1.8358"
                                 z3="-2.1358">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="1.9725"
                                 y3="0.7803"
                                 z3="1.9066">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="0.8144"
                                 y3="1.2860"
                                 z3="-2.8930">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-0.2397"
                                 y3="0.2374"
                                 z3="1.1825">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="5.9257"
                                 y3="0.6983"
                                 z3="-1.6495">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="4.8208"
                                 y3="-0.3627"
                                 z3="2.3857">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="7.3172"
                                 y3="-1.3142"
                                 z3="-1.7954">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="6.2132"
                                 y3="-2.3714"
                                 z3="2.2383">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-1.3539"
                                 y3="0.5298"
                                 z3="-2.3571">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-5.1849"
                                 y3="1.2712"
                                 z3="-0.4187">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-3.9787"
                                 y3="-2.7710"
                                 z3="-1.1245">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-7.6404"
                                 y3="-2.0260"
                                 z3="0.9581">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-6.0135"
                                 y3="-3.6005"
                                 z3="0.0264">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a22" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a5 a24" order="S"/>
                           <bond atomRefs2="a5 a23" order="S"/>
                           <bond atomRefs2="a6 a23" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a38" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a19" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a30" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a31" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a32" order="S"/>
                           <bond atomRefs2="a17 a33" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a34" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a35" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a36" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a21 a37" order="S"/>
                           <bond atomRefs2="a24 a27" order="S"/>
                           <bond atomRefs2="a24 a25" order="S"/>
                           <bond atomRefs2="a25 a26" order="S"/>
                           <bond atomRefs2="a25 a39" order="S"/>
                           <bond atomRefs2="a26 a28" order="S"/>
                           <bond atomRefs2="a27 a29" order="S"/>
                           <bond atomRefs2="a27 a40" order="S"/>
                           <bond atomRefs2="a28 a29" order="S"/>
                           <bond atomRefs2="a28 a41" order="S"/>
                           <bond atomRefs2="a29 a42" order="S"/>
                        </bondArray>
                        <formula concise="C 19 H 13 Cl 1 N 2 O 6 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">419.73109999999974</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C19H13ClN2O6S/c20-13-4-8-17(9-5-13)29(26,27)18-10-6-14(7-11-18)21-19(23)28-16-3-1-2-15(12-16)22(24)25/h1-12,21H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:29,28,27,20,21,16,17,18,19,13,14,25,22,15,26,24,12,11,23,1,9,10,6,7,8,3,4,5,2/E:(4,5)(6,7)(8,9)(10,11)(24,25)(26,27)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,23.1,24.1,25.1,26.1,27.1/rA:42ClSO1O1OO1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;s2;s2;;;;;;s7s8;s2;s2;s11;s11;s9;s13s15;s14s15;s12;s12;s18;s19;s1s20s21;s5s6s9;s5;s24;s10s25;s24;s26;s27s28;s13;s14;s16;s17;s18;s19;s20;s21;s9;s25;s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="903">0.000000 6.256569 0.000000 6.842699 1.456116 0.000000 6.781106 1.457135 2.520136 0.000000 11.730311 8.139886 8.751984 8.634265 0.000000 10.597205 6.884325 7.783205 7.069087 2.316524 0.000000 16.781427 12.916631 13.682792 12.887535 5.932242 6.293234 0.000000 16.001395 11.550764 12.162402 11.561760 4.971410 5.427971 2.195223 0.000000 9.891935 5.931201 6.493482 6.553817 2.271280 2.345797 7.843406 6.604325 0.000000 15.856272 11.823444 12.535720 11.852830 4.825036 5.283673 1.254697 1.254625 6.686465 0.000000 7.008623 1.746269 2.569437 2.614681 6.400084 5.268102 11.336846 9.983643 4.184932 10.222123 0.000000 4.483941 1.772628 2.614834 2.569248 8.861324 7.604949 13.835096 12.657577 6.707283 12.785625 2.855582 0.000000 7.501290 2.726090 2.917952 3.863448 5.959706 5.345183 11.286360 9.850118 3.690712 10.116987 1.394856 3.649749 0.000000 7.501200 2.725820 3.820586 2.972894 5.703055 4.191943 10.265795 9.038318 3.690865 9.206396 1.394838 3.649460 2.415947 0.000000 8.815272 4.536053 5.139865 5.198082 3.633437 3.004536 8.942275 7.642877 1.395149 7.794025 2.789784 5.367967 2.416057 2.415991 0.000000 8.400198 4.024251 4.292134 5.001785 4.651706 4.382696 10.153910 8.740419 2.416116 8.971109 2.415976 4.863219 1.394892 2.789693 1.394903 0.000000 8.399991 4.024018 4.950205 4.350791 4.318082 2.865298 9.006018 7.814296 2.416436 7.930122 2.415932 4.862910 2.789705 1.394822 1.394871 2.415945 0.000000 3.999937 2.725615 2.945734 3.799499 9.368267 8.389762 14.656448 13.458258 7.197243 13.577021 3.631042 1.381731 3.966035 4.643740 5.918917 5.162738 5.699795 0.000000 3.999878 2.725722 3.842157 2.889833 9.206860 7.706261 13.885608 12.875809 7.197103 12.912567 3.631107 1.381589 4.643902 3.965823 5.918727 5.699903 5.162339 2.415816 0.000000 2.703295 4.023742 4.321768 4.924330 10.183541 9.213768 15.505969 14.439445 8.112156 14.465714 4.846678 2.392866 5.162550 5.699743 6.914163 6.229725 6.681553 1.394791 2.789552 0.000000 2.703193 4.023844 4.976196 4.261910 10.035459 8.596227 14.779689 13.898348 8.112221 13.844162 4.846838 2.392817 5.699980 5.162544 6.914175 6.681813 6.229547 2.789583 1.394816 2.415834 0.000000 1.720844 4.535725 5.169311 5.110181 10.496582 9.308466 15.564367 14.646446 8.532989 14.591789 5.352106 2.763097 5.918896 5.918756 7.361571 6.914264 6.914024 2.416004 2.415908 1.394924 1.394765 0.000000 10.655883 6.886899 7.607291 7.299812 1.397080 1.225674 6.577774 5.535511 1.393235 5.471736 5.170006 7.629832 4.924940 4.358300 2.512390 3.747862 2.964248 8.247913 7.922386 9.099643 8.805855 9.357442 0.000000 12.659722 9.225260 9.939288 9.579157 1.398737 2.661004 4.689192 4.102296 3.547061 3.686107 7.513012 9.922352 7.218675 6.649453 4.828229 5.961742 5.258250 10.514528 10.131919 11.284826 10.929423 11.480258 2.343417 0.000000 13.715137 9.839148 10.517129 10.066988 2.386932 3.272042 3.570002 2.727861 4.347544 2.438106 8.158661 10.711078 7.921649 7.248619 5.558629 6.702216 5.891594 11.389338 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11.483728 12.720897 12.113073 12.715990 4.386671 2.383472 2.789677 2.415821 1.394843 1.394832 0.000000 7.419197 2.893102 2.575789 4.216589 6.789093 6.373150 12.221995 10.725975 4.553816 11.032407 2.168547 3.694107 1.086376 3.409322 3.391235 2.139865 3.875841 3.676890 4.895160 4.894855 5.865485 5.865426 5.861098 8.100628 8.813057 10.142928 8.810536 10.745327 10.140653 0.000000 7.418373 2.889054 4.181748 2.620021 6.385470 4.579362 10.492381 9.362709 4.556305 9.502087 2.166549 3.691204 3.408179 1.086557 3.392761 3.876081 2.142146 4.892728 3.674866 5.863597 4.893741 5.864079 4.997119 7.179433 7.710381 8.713253 7.708936 9.173064 8.711854 4.320947 0.000000 8.955287 4.872836 4.901144 5.955293 4.663225 4.917100 10.330603 8.876458 2.662538 9.126275 3.395913 5.638402 2.146748 3.876744 2.163124 1.087123 3.406267 5.720694 6.568456 6.733979 7.467741 7.541101 4.054770 6.045777 6.808869 8.176935 6.807633 8.780980 8.175844 2.446619 4.963173 0.000000 8.918775 4.829846 5.871817 4.905344 4.114768 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2.698794 7.876397 10.558000 7.600627 7.041153 5.346240 6.406382 5.731617 11.245233 10.874700 12.203741 11.863366 12.492977 3.219368 2.130724 1.086365 2.175461 3.386420 3.413670 3.875562 8.455362 7.541643 6.489528 5.299772 11.193235 10.518951 12.840643 12.257441 4.357021 0.000000 11.894026 9.564156 10.393911 10.019298 2.628211 3.466164 6.004243 6.004243 4.241260 5.295264 7.907595 9.883826 7.634240 7.070105 5.379870 6.441115 5.761342 10.358349 9.949550 10.884696 10.496645 10.950736 3.252142 2.150937 3.399323 3.875029 1.085433 3.399776 2.153841 8.485282 7.564131 6.523852 5.324739 10.507560 9.775102 11.409195 10.739783 4.393650 4.276968 0.000000 15.558945 12.526457 13.409886 12.613947 5.237404 5.646431 2.460401 3.946211 7.283715 2.699072 10.909944 13.156522 10.850513 9.817538 8.435197 9.684852 8.511638 13.892415 13.101241 14.560982 13.808374 14.520956 5.941848 3.838723 3.414475 2.176244 3.386939 1.087023 2.132916 11.802776 10.058967 9.863263 7.742331 14.080499 12.652514 15.225578 13.916912 7.552665 4.335503 4.277884 0.000000 13.850172 11.622611 12.553128 11.878194 4.536919 5.025285 4.780439 5.682068 6.430757 4.589680 10.009087 11.967180 9.894497 8.994937 7.554533 8.737591 7.704149 12.565516 11.869810 13.060548 12.392887 12.977797 5.201532 3.370971 3.875830 3.400332 2.153782 2.154433 1.086153 10.808760 9.300686 8.889376 7.028713 12.799719 11.551264 13.647479 12.485807 6.667257 4.961668 2.480535 2.448248 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3272743 0.0408710 0.0385989</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="106">-18.78912 -18.74240 -18.74215 -14.22655 -14.08114 -10.09056 -10.00619 -9.99160 -9.99100 -9.98657 -9.95354 -9.95177 -9.95112 -9.94955 -9.94866 -9.94768 -9.94538 -9.94252 -9.94211 -9.94208 -9.94022 -9.93965 -9.93937 -9.92813 -9.20888 -7.91884 -7.03426 -7.02086 -7.02002 -5.93877 -5.93549 -5.93401 -1.15617 -1.07942 -1.07568 -0.99219 -0.98534 -0.95781 -0.91830 -0.85625 -0.85034 -0.82549 -0.80978 -0.77912 -0.75410 -0.73338 -0.72182 -0.72097 -0.71667 -0.67962 -0.66658 -0.62826 -0.61027 -0.59837 -0.59546 -0.58662 -0.55991 -0.55053 -0.53538 -0.53226 -0.51868 -0.50411 -0.50167 -0.48868 -0.47984 -0.47429 -0.46289 -0.45186 -0.44988 -0.44758 -0.44181 -0.43659 -0.43170 -0.42934 -0.42896 -0.41484 -0.41240 -0.40076 -0.39216 -0.38976 -0.38504 -0.38202 -0.37682 -0.37289 -0.36916 -0.35827 -0.34842 -0.34466 -0.33099 -0.32027 -0.30259 -0.29157 -0.28250 -0.28053 -0.27541 -0.27213 -0.27098 -0.26809 -0.26702 -0.26632 -0.25532 -0.25410 -0.25150 -0.24741 -0.24495 -0.23180</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="221">-0.14599 -0.09147 -0.07868 -0.07576 -0.07126 -0.06552 -0.05661 -0.03073 0.00270 0.01857 0.03219 0.04176 0.04748 0.05237 0.05747 0.06265 0.07778 0.08487 0.09436 0.09959 0.10023 0.11306 0.11609 0.11986 0.12479 0.12569 0.13143 0.13364 0.14238 0.14795 0.15219 0.15781 0.16348 0.17010 0.18305 0.18667 0.18904 0.19338 0.20613 0.20869 0.21514 0.22427 0.23091 0.23508 0.23790 0.24611 0.24952 0.25670 0.25924 0.26232 0.27136 0.27850 0.28218 0.28500 0.29525 0.29657 0.30007 0.30513 0.30765 0.31242 0.31314 0.31500 0.31782 0.32802 0.33060 0.33528 0.34452 0.34660 0.35280 0.35644 0.36068 0.36337 0.36545 0.37027 0.37280 0.37729 0.38442 0.38503 0.38812 0.39085 0.39374 0.40044 0.40697 0.41079 0.42315 0.42688 0.42930 0.44356 0.45170 0.45675 0.46318 0.46966 0.47285 0.48505 0.48797 0.49458 0.50495 0.50738 0.51440 0.53531 0.53996 0.54835 0.55916 0.56469 0.57752 0.58442 0.58999 0.60001 0.60108 0.60569 0.61027 0.61588 0.62405 0.63038 0.63248 0.64348 0.64742 0.65543 0.66657 0.67481 0.68233 0.68559 0.68980 0.69451 0.70540 0.71506 0.72059 0.72517 0.74053 0.74596 0.76396 0.76754 0.78637 0.79704 0.80584 0.81760 0.82787 0.83648 0.84550 0.85299 0.85687 0.86263 0.87284 0.89218 0.90372 0.90958 0.91237 0.92461 0.93317 0.95922 0.96393 0.97337 0.97696 0.98326 0.99466 1.01839 1.02195 1.02788 1.03953 1.04771 1.09384 1.10562 1.11443 1.13363 1.15644 1.17467 1.19749 1.22279 1.23053 1.26474 1.29769 1.33389 1.35601 1.36361 1.41148 1.43693 1.44648 1.46824 1.48336 1.54837 1.63296 1.68798 1.72933 1.77576 5.08806 5.12476 5.25468 5.85113 5.88392 5.88456 7.49190 8.83511 22.22144 22.25452 22.29388 22.34965 22.49711 22.49781 22.52850 22.54275 22.54345 22.54574 22.60941 22.61183 22.63986 22.64410 22.67648 22.69891 22.75262 22.75918 22.78578 31.33745 31.46208 41.45351 41.50552 41.52014 41.52621 41.54558 41.57161 191.77916 217.74874</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="332">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
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                     </list>
                  </module>
                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="332">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</array>
                     <array dataType="xsd:string"
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                            size="332">1   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   S  1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   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  H  1S|2S|31  H  1S|2S|32  H  1S|2S|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</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
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                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-0.2435 -7.4636 -5.5498</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">9.3040</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-227.9429 -191.6133 -172.1575</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">3.6907 6.0615 -10.4936</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-30.7050 5.6246 25.0804 3.6907 6.0615 -10.4936</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-6.1338 -50.1924 -39.4790 -210.4743 -269.9819 -156.7978 -49.8226 -0.2995 -14.4990 -10.9845</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-33676.7953 -2976.7187 -1119.6473 1259.0521 486.2697 414.4888 -14.4388 -106.6385 -80.9312 -5755.6445 -5143.9705 -701.3962 -282.6122 2.1226 9.1467</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Cl"
                                 id="a1"
                                 x3="7.995339"
                                 y3="-3.436307"
                                 z3="-1.531948">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="4.664576"
                                 y3="1.588818"
                                 z3="0.811224">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="5.108714"
                                 y3="2.880628"
                                 z3="-0.093257">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="4.823932"
                                 y3="1.513149"
                                 z3="2.438968">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-3.396653"
                                 y3="0.148648"
                                 z3="-0.488356">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-2.088488"
                                 y3="-0.534692"
                                 z3="1.386546">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-9.191974"
                                 y3="-0.920155"
                                 z3="-1.552275">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-7.70369"
                                 y3="0.176456"
                                 z3="-2.887841">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="-1.23029"
                                 y3="0.700962"
                                 z3="-0.443446">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a10"
                                 x3="-8.014221"
                                 y3="-0.461209"
                                 z3="-1.809487">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.840912"
                                 y3="1.269814"
                                 z3="0.426999">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="5.606874"
                                 y3="0.098502"
                                 z3="0.110977">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.313727"
                                 y3="1.791386"
                                 z3="-0.765214">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.062855"
                                 y3="0.589314"
                                 z3="1.375427">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="0.136405"
                                 y3="0.872737"
                                 z3="-0.102038">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="0.947477"
                                 y3="1.584046"
                                 z3="-1.029664">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="0.694109"
                                 y3="0.380593"
                                 z3="1.109659">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="6.100706"
                                 y3="0.185141"
                                 z3="-1.200144">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="5.835563"
                                 y3="-0.997274"
                                 z3="0.958164">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="6.836931"
                                 y3="-0.90903"
                                 z3="-1.708342">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="6.571994"
                                 y3="-2.090728"
                                 z3="0.448806">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="7.050083"
                                 y3="-2.028607"
                                 z3="-0.87695">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-2.204636"
                                 y3="0.041923"
                                 z3="0.283802">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-4.650063"
                                 y3="-0.399397"
                                 z3="-0.106522">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-5.658233"
                                 y3="-0.186368"
                                 z3="-1.068025">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-6.94682"
                                 y3="-0.682421"
                                 z3="-0.797422">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-4.917369"
                                 y3="-1.091216"
                                 z3="1.100833">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-7.259574"
                                 y3="-1.377772"
                                 z3="0.390691">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-6.227491"
                                 y3="-1.572128"
                                 z3="1.329706">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="2.948853"
                                 y3="2.365856"
                                 z3="-1.447156">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="2.51016"
                                 y3="0.253428"
                                 z3="2.316738">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="0.50829"
                                 y3="1.98084"
                                 z3="-1.952702">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="0.06218"
                                 y3="-0.147297"
                                 z3="1.825846">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="5.94266"
                                 y3="1.09104"
                                 z3="-1.794394">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="5.477136"
                                 y3="-0.9845"
                                 z3="1.99263">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="7.242206"
                                 y3="-0.886476"
                                 z3="-2.723599">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="6.775841"
                                 y3="-2.965652"
                                 z3="1.072049">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-1.550019"
                                 y3="1.102052"
                                 z3="-1.328377">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-5.451362"
                                 y3="0.347605"
                                 z3="-1.998046">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-4.12583"
                                 y3="-1.248195"
                                 z3="1.834036">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-8.275767"
                                 y3="-1.743507"
                                 z3="0.554474">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-6.437444"
                                 y3="-2.107007"
                                 z3="2.261132">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a22" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a5 a23" order="S"/>
                           <bond atomRefs2="a5 a24" order="S"/>
                           <bond atomRefs2="a6 a23" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a38" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a12 a19" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a30" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a31" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a32" order="S"/>
                           <bond atomRefs2="a17 a33" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a34" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a35" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a36" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a21 a37" order="S"/>
                           <bond atomRefs2="a24 a27" order="S"/>
                           <bond atomRefs2="a24 a25" order="S"/>
                           <bond atomRefs2="a25 a26" order="S"/>
                           <bond atomRefs2="a25 a39" order="S"/>
                           <bond atomRefs2="a26 a28" order="S"/>
                           <bond atomRefs2="a27 a29" order="S"/>
                           <bond atomRefs2="a27 a40" order="S"/>
                           <bond atomRefs2="a28 a29" order="S"/>
                           <bond atomRefs2="a28 a41" order="S"/>
                           <bond atomRefs2="a29 a42" order="S"/>
                        </bondArray>
                        <formula concise="C 19 H 13 Cl 1 N 2 O 6 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">419.73109999999974</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C19H13ClN2O6S/c20-13-4-8-17(9-5-13)29(26,27)18-10-6-14(7-11-18)21-19(23)28-16-3-1-2-15(12-16)22(24)25/h1-12,21H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:29,28,27,20,21,16,17,18,19,13,14,25,22,15,26,24,12,11,23,1,9,10,6,7,8,3,4,5,2/E:(4,5)(6,7)(8,9)(10,11)(24,25)(26,27)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,23.1,24.1,25.1,26.1,27.1/rA:42ClSO1O1OO1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;s2;s2;;;;;;s7s8;s2;s2;s11;s11;s9;s13s15;s14s15;s12;s12;s18;s19;s1s20s21;s5s6s9;s5;s24;s10s25;s24;s26;s27s28;s13;s14;s16;s17;s18;s19;s20;s21;s9;s25;s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="903">0.000000 6.468100 0.000000 7.092680 1.638328 0.000000 7.093878 1.637275 2.891931 0.000000 11.988263 8.291345 8.942096 8.832276 0.000000 10.891306 7.102405 8.102712 7.285794 2.386106 0.000000 17.370525 14.278832 14.868906 14.774864 5.988323 7.697062 0.000000 16.166324 12.986603 13.389546 13.678558 4.930403 7.092715 2.280631 0.000000 10.169270 6.091956 6.712417 6.754373 2.236112 2.369011 8.200362 6.939387 0.000000 16.286014 13.108113 13.650082 13.666222 4.841410 6.733078 1.289919 1.290695 7.017010 0.000000 7.249356 1.890805 2.829897 2.835419 6.403288 5.336287 12.389666 11.107305 4.201898 11.217496 0.000000 4.571525 1.897186 2.833744 2.834390 9.023592 7.826022 14.926821 13.644417 6.886012 13.767196 3.020330 0.000000 7.758696 2.837724 3.074073 4.079868 5.948418 5.424040 11.847070 10.366398 3.721910 10.622203 1.404041 3.805048 0.000000 7.736460 2.843639 4.084655 3.099699 5.785681 4.300833 11.726940 10.664489 3.763717 10.620487 1.402843 3.794707 2.467845 0.000000 9.076086 4.674521 5.362421 5.370265 3.627126 3.024382 9.609178 8.349407 1.419127 8.433712 2.784225 5.529091 2.454476 2.444267 0.000000 8.667675 4.147978 4.458013 5.202244 4.607043 4.420883 10.457179 8.959733 2.422015 9.225140 2.409503 5.021742 1.406970 2.831612 1.422775 0.000000 8.651865 4.160946 5.214012 4.483880 4.397929 2.942323 10.320488 9.302941 2.493608 9.223072 2.421879 5.021175 2.851078 1.409845 1.421777 2.467630 0.000000 4.100563 2.842249 3.078132 4.078834 9.524065 8.618122 15.336615 13.907184 7.387975 14.142851 3.801364 1.403714 4.136472 4.806367 6.103402 5.342450 5.882574 0.000000 4.100509 2.842653 4.083127 3.085190 9.414848 7.949093 15.235981 14.123767 7.401000 14.133781 3.793384 1.403834 4.811443 4.113963 6.091089 5.874357 5.325036 2.475218 0.000000 2.785706 4.160118 4.467296 5.207618 10.360178 9.454182 16.029668 14.628710 8.322985 14.858246 5.027445 2.416211 5.351738 5.877623 7.117018 6.431306 6.880298 1.413330 2.849698 0.000000 2.785656 4.160366 5.210509 4.472627 10.259971 8.848986 15.933526 14.834706 8.334583 14.849676 5.021423 2.416259 5.888760 5.326686 7.106501 6.879319 6.410435 2.849689 1.413300 2.473841 0.000000 1.817732 4.650413 5.337011 5.338080 10.678284 9.532507 16.293838 15.052569 8.729436 15.174308 5.504270 2.753805 6.085878 6.066231 7.537721 7.093405 7.081615 2.430320 2.430299 1.410709 1.410694 0.000000 10.928610 7.060958 7.854012 7.497334 1.424262 1.249808 7.288324 6.349568 1.382958 6.195666 5.194783 7.813627 4.957485 4.438780 2.513881 3.746885 3.033061 8.438087 8.135078 9.307141 9.033530 9.554280 0.000000 13.082846 9.568582 10.295265 9.994695 1.420277 2.968034 4.794824 4.170369 3.608207 3.771136 7.693219 10.271319 7.329924 6.945286 4.952638 6.009883 5.536033 10.822049 10.556485 11.609332 11.362375 11.838130 2.515399 0.000000 14.042698 10.641581 11.237606 11.183163 2.358601 4.346185 3.641465 2.761750 4.558962 2.485152 8.751630 11.330218 8.219207 8.135561 5.969310 6.838950 6.739140 11.765549 11.699161 12.532413 12.470198 12.842573 3.715762 1.409353 0.000000 15.211559 11.940300 12.590753 12.403440 3.659219 5.328689 2.380554 2.383354 5.892178 1.487466 10.055353 12.610720 9.585327 9.354829 7.285201 8.216491 7.946745 13.082538 12.906220 13.815676 13.648983 14.061716 4.917522 2.415064 1.407036 0.000000 13.385403 9.953900 10.850057 10.171836 2.524948 2.897226 5.033934 5.027932 4.380782 4.296204 8.137532 10.637431 8.005016 7.184923 5.553795 6.789143 5.801292 11.327911 10.754289 12.086696 11.551174 12.165946 3.051305 1.416959 2.464057 2.808764 0.000000 15.512784 12.294830 13.089794 12.592218 4.245567 5.333164 2.778255 3.655357 6.431888 2.500073 10.441783 12.953884 10.150260 9.578456 7.746488 8.839992 8.177398 13.545130 13.112948 14.259632 13.850052 14.380431 5.251605 2.830898 2.472163 1.411715 2.464212 0.000000 14.627136 11.353304 12.262194 11.527503 3.778897 4.267417 4.185576 4.798376 5.769144 3.779032 9.546069 12.013680 9.415642 8.567599 6.966091 8.185855 7.195143 12.707186 12.082457 13.429391 12.840239 13.467430 4.458973 2.434405 2.827278 2.415302 1.414241 1.408800 0.000000 7.690208 2.940709 2.600582 4.398293 6.789754 6.466673 12.578100 10.970220 4.609180 11.327514 2.173802 3.825409 1.094736 3.450807 3.456677 2.188843 3.944926 3.840665 5.042748 5.090210 6.048385 6.037925 5.912303 8.196796 8.985518 10.374897 8.962201 11.027439 10.364554 0.000000 7.649426 2.948108 4.411659 2.637304 6.539875 4.757516 12.380893 11.463695 4.670104 11.326917 2.171071 3.805131 3.449975 1.094974 3.445103 3.925676 2.184319 5.026444 3.803719 6.022750 5.048042 6.001519 5.138761 7.587303 8.852835 10.000414 7.645566 10.090499 8.980725 4.338398 0.000000 9.250860 5.006763 5.042921 6.174971 4.555197 4.921558 10.132682 8.459723 2.634123 8.866640 3.407295 5.813565 2.169245 3.928035 2.188869 1.096508 3.460256 5.921655 6.761815 6.961519 7.688525 7.747772 4.015136 5.973485 6.595866 8.000393 6.942577 8.781314 8.292679 2.521937 5.021907 0.000000 9.221029 5.022509 6.190217 5.080086 4.172126 2.228999 9.881720 9.090237 2.745853 8.862418 3.418527 5.809030 3.942277 2.179031 2.182365 3.454741 1.091296 6.762464 5.899769 7.679060 6.931871 7.724974 2.748119 5.099298 6.410862 7.502931 5.119818 7.561866 6.468095 5.036006 2.528668 4.359519 0.000000 4.977875 2.944576 2.606139 4.398986 9.477163 8.789809 15.269600 13.720604 7.309476 14.042943 3.819344 2.174471 3.836516 5.035115 6.051804 5.077374 6.040327 1.094881 3.456748 2.192579 3.943559 3.435155 8.473369 10.829410 11.693593 13.049054 11.449228 13.607668 12.843872 3.272401 5.420799 5.509010 7.015673 0.000000 4.977485 2.945834 4.407480 2.619951 9.283504 7.603179 15.091497 14.103227 7.332449 14.026640 3.805629 2.174935 5.031739 3.809874 6.029956 6.020756 5.051778 3.456979 1.094875 3.943593 2.192224 3.434940 7.936199 10.359004 11.575883 12.736967 10.433237 12.843078 11.738103 5.426714 3.231170 7.003450 5.481831 4.343516 0.000000 2.913568 5.026552 5.065724 6.185333 10.920307 10.201906 16.475904 14.984546 8.916403 15.289703 5.826426 3.417500 5.941054 6.767986 7.775591 6.971120 7.692652 2.184559 3.942880 1.093391 3.458838 2.179791 9.957369 12.186567 13.025069 14.320623 12.748469 14.840545 14.083044 5.535327 7.006899 7.359443 8.532092 2.542206 5.036655 0.000000 2.913673 5.026795 6.190012 5.073271 10.752365 9.197000 16.310802 15.336571 8.935263 15.274862 5.817124 3.417481 6.776091 5.911181 7.758468 7.686793 6.941630 3.942863 2.184400 3.458901 1.093379 2.179876 9.503463 11.769707 12.919387 14.036363 11.842529 14.141375 13.080326 7.029737 5.487054 8.538097 7.320149 5.036610 2.541470 4.352862 0.000000 10.571282 6.590601 7.001970 7.415466 2.241577 3.215538 7.908155 6.415319 1.022840 6.667920 4.731782 7.368852 3.964955 4.541621 2.097741 2.561061 3.391258 7.706541 8.011384 8.633062 8.906140 9.163328 2.037527 3.654798 4.313378 5.708915 4.695799 6.457843 6.007943 4.674523 5.521964 2.323508 3.756219 7.507166 8.047589 9.121629 9.572263 0.000000 13.976730 10.571887 11.025408 11.252877 2.557455 4.852095 3.974683 2.427759 4.512105 2.694064 8.688677 11.260312 7.993809 8.240279 5.923997 6.588754 6.886634 11.580731 11.744895 12.355776 12.509742 12.774560 3.980138 2.185852 1.092181 2.176889 3.458092 3.457256 3.919398 8.656814 9.056051 6.179560 6.728018 11.420066 11.710340 12.774038 13.034863 4.029655 0.000000 12.768729 9.293332 10.297497 9.385585 2.806488 2.204563 6.102502 6.093180 4.167768 5.386482 7.540267 9.975373 7.580439 6.471985 5.139396 6.477717 5.139017 10.763027 10.002973 11.525867 10.819989 11.526471 2.785430 2.181982 3.449304 3.899058 1.090304 3.452591 2.185465 8.595274 6.820868 6.800083 4.330297 10.955001 9.607895 12.252964 11.062402 4.707369 4.357575 0.000000 16.491441 13.364983 14.175560 13.629352 5.336056 6.358930 2.440437 3.982846 7.523963 2.702037 11.518546 14.011332 11.241638 10.630293 8.834046 9.932287 9.234647 14.611001 14.136812 15.303931 14.852196 15.395192 6.334008 3.922916 3.450894 2.172470 3.464510 1.092353 2.196768 12.119632 11.109885 9.864905 8.584034 14.687257 13.848708 15.883569 15.110011 7.541751 4.343428 4.370880 0.000000 14.981980 11.790513 12.795836 11.830289 4.679110 4.706431 4.851611 5.773171 6.504913 4.665278 10.042652 12.431936 10.046852 8.961569 7.594665 8.887647 7.640229 13.207558 12.391769 13.906865 13.135078 13.848000 5.142412 3.422930 3.921646 3.412281 2.165353 2.169385 1.094409 11.039044 9.253884 9.094510 6.802577 13.414238 11.970352 14.610615 13.294439 6.860725 5.013788 2.502704 2.534609 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3013086 0.0365973 0.0351673</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= 298 298 298 298 298 MxSgAt= 42 MxSgA2= 42.</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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= 21736 NPrTT= 111331 LenC2= 14433 LenP2D= 43660.</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= 332 RedAO= T EigKep= 6.03D-04 NBF= 332</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 332 1.00D-06 EigRej= -1.00D+00 NBFU= 332</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= 285 287 288 289 289 MxSgAt= 42 MxSgA2= 42.</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">-2147.82239564740</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2147.07409385137</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.748301796027</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2146.18051978808</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.893574063291</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2147.12875378289</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.948233994814</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2148.50982215321</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.381068370314</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2148.60253334161</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.092711188398</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2148.69682969707</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.094296355470</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2148.70990536162</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.013075664543</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2148.71114046674</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001235105125</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2148.71303918193</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001898715187</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2148.71322939341</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000190211475</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2148.71324827938</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000018885977</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2148.71324931715</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001037764</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2148.71309598934</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000153327806</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2148.71310088389</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004894549</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2148.71309822044</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000002663452</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2148.71310186292</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003642485</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2148.71310199065</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000127723</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2148.71310200482</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000014174</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2148.71310200931</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004487</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2148.71310200927</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000034</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2148.71310200941</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000138</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">-2148.71310201</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">22</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">2.143512270907e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.057007999142e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.519217414325e+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=      353290 IEndB=      353290 NGot=   939524096 MDV=   939298003</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939298003 LenY=   939187338</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">-9.57842701e-02 -2.93639870e+00 -2.18347157e+00</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="42">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="42">17 16 8 8 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.024238611 -0.035377011 -0.002634090</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.025654267 -0.093375875 -0.030028311</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.066560690 0.118038830 -0.120515083</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012023813 0.038973076 0.174644506</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007330376 0.006956440 -0.020430319</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002104791 -0.007051759 0.034130549</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.038518296 -0.024783776 0.021760205</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.015600094 0.048119710 -0.008715022</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.018312990 -0.003327353 -0.014829879</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003803817 0.004093959 0.002182644</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.039510422 -0.018071419 -0.012360891</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004413179 -0.020796959 -0.007584268</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003226990 0.001640711 -0.010351857</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000892369 -0.001800925 0.004112869</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013394654 -0.005473267 0.011344159</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005268987 0.003778123 -0.010956245</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010387276 -0.000609454 0.023227948</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005617926 -0.001099400 -0.014624657</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002190956 -0.008403847 0.013899741</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006539855 -0.000343745 -0.012458532</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000510334 -0.006647804 0.012080222</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.015197560 0.022882343 0.001595196</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.025657857 0.011488049 -0.019193555</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002842047 0.002432192 -0.004361372</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002956757 0.020802600 0.000518244</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.017692981 -0.019036751 -0.011038253</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001113358 -0.023724683 -0.001995668</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012456135 -0.015266383 0.007191018</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001457503 -0.005794190 -0.000131293</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005625898 0.003950160 -0.001189989</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003357427 0.001877934 0.005457217</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002115933 0.000564665 -0.005872551</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010109987 -0.002507264 -0.001854072</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000934589 0.006760082 -0.002791484</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002779826 0.005035485 0.004479600</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003453260 -0.002588790 -0.003460940</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001565149 -0.004166879 0.002968864</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004454571 -0.000193247 -0.005048702</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002059240 0.005283752 0.001756395</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005589597 -0.001808843 -0.002720832</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005190925 0.004497732 0.003108749</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001236561 -0.004926218 0.000689737</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.174644506</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.027359296</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">-2148.80449444064</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2148.80453883087</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000044390224</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2148.80453742388</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001406988</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2148.80453905168</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001627805</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2148.80453914565</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000093971</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2148.80453916984</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000024190</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2148.80453917024</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000394</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2148.80453917056</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000318</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2148.80453917058</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000024</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2148.80453917059</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000009</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">-2148.80453917</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">10</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">2.140556646238e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.036982987865e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.421126198372e+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=      353290 IEndB=      353290 NGot=   939524096 MDV=   939298003</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939298003 LenY=   939187338</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="332">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="332">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="332">-100.725187 -88.301640 -18.855956 -18.812669 -18.812465 -18.798137 -18.768025 -18.767973 -14.223362 -14.089604 -10.099277 -10.017663 -10.001248 -9.998063 -9.993227 -9.973193 -9.969998 -9.954720 -9.954680 -9.954676 -9.953833 -9.952330 -9.952203 -9.952105 -9.951299 -9.950564 -9.950174 -9.949077 -9.942776 -9.204177 -7.893591 -7.030051 -7.016232 -7.015704 -5.913438 -5.911487 -5.910730 -1.122163 -1.060922 -0.987505 -0.972985 -0.966965 -0.918301 -0.882633 -0.840875 -0.835212 -0.820995 -0.794181 -0.760316 -0.744398 -0.725659 -0.724330 -0.722898 -0.710232 -0.664686 -0.661665 -0.632131 -0.611760 -0.597620 -0.588016 -0.584227 -0.562295 -0.555944 -0.531197 -0.520174 -0.511334 -0.492798 -0.480884 -0.476986 -0.472522 -0.468745 -0.460461 -0.460063 -0.450556 -0.445027 -0.443208 -0.434698 -0.432137 -0.429996 -0.425926 -0.421749 -0.416140 -0.397399 -0.397056 -0.392088 -0.383456 -0.378148 -0.374483 -0.370899 -0.366642 -0.354214 -0.351547 -0.348554 -0.336083 -0.321687 -0.316122 -0.290045 -0.281093 -0.274891 -0.274486 -0.271147 -0.269370 -0.268029 -0.258268 -0.257006 -0.253700 -0.250307 -0.245199 -0.244551 -0.243500 -0.233841 -0.150432 -0.102719 -0.087276 -0.084309 -0.075905 -0.075534 -0.074253 -0.061578 -0.038273 -0.035040 -0.013357 -0.004442 0.001112 0.014480 0.028850 0.051230 0.058986 0.065803 0.069631 0.076439 0.088297 0.090159 0.111949 0.112283 0.114010 0.118298 0.125441 0.127174 0.131196 0.134107 0.138821 0.146530 0.147153 0.155058 0.175602 0.178397 0.181497 0.185274 0.189596 0.192025 0.208853 0.215664 0.217319 0.227124 0.234909 0.237752 0.244561 0.246845 0.251946 0.257902 0.265182 0.269176 0.273716 0.279166 0.290007 0.293251 0.298467 0.298981 0.301433 0.305028 0.307458 0.308973 0.315252 0.316077 0.325047 0.330498 0.332429 0.336200 0.340389 0.344723 0.351308 0.357118 0.359977 0.363543 0.366428 0.370018 0.372498 0.373951 0.377551 0.381281 0.383617 0.391392 0.394198 0.403499 0.405890 0.409726 0.415726 0.417858 0.439271 0.443155 0.445924 0.448783 0.460552 0.464152 0.474441 0.477122 0.482511 0.493920 0.510135 0.517109 0.524613 0.532602 0.541079 0.557093 0.563651 0.568673 0.572476 0.576331 0.577741 0.586899 0.590627 0.598244 0.599272 0.604256 0.619859 0.628334 0.640869 0.653211 0.663871 0.665425 0.667954 0.670769 0.679986 0.694011 0.695998 0.712982 0.720048 0.722545 0.745214 0.758116 0.763628 0.770097 0.779960 0.784043 0.786025 0.796914 0.800746 0.811474 0.825746 0.838152 0.848265 0.860957 0.875867 0.882179 0.889383 0.907271 0.910690 0.916098 0.932694 0.950425 0.957358 0.962149 0.971280 0.989205 0.997215 1.007462 1.010878 1.016016 1.029205 1.053037 1.083137 1.096035 1.104890 1.140569 1.161856 1.167209 1.191873 1.210912 1.225051 1.288020 1.298033 1.316656 1.357593 1.372367 1.392504 1.417441 1.421542 1.429974 1.482716 1.515913 1.534592 1.675909 1.687897 1.739153 5.056562 5.105453 5.168859 5.853202 5.885318 5.888002 7.454987 8.781079 22.211048 22.232906 22.271115 22.350250 22.473654 22.497994 22.515533 22.518986 22.530413 22.535678 22.584623 22.597748 22.605759 22.648913 22.652091 22.678102 22.727007 22.730324 22.748303 31.328999 31.454110 41.433228 41.436050 41.440617 41.478724 41.495295 41.542722 191.715234 217.680581</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="332">137.016879 121.098005 29.115196 29.116725 29.116822 29.116886 29.119080 29.119094 22.046843 22.044210 15.959072 15.957260 15.957147 15.956785 15.954717 15.953499 15.953160 15.953846 15.955773 15.952807 15.954623 15.954592 15.954846 15.955124 15.954393 15.955167 15.954686 15.954293 15.954256 21.398105 18.406225 20.478935 20.497570 20.497810 17.468174 17.474540 17.475987 2.499674 2.444441 2.759342 2.570800 2.820078 2.048268 2.830528 1.805387 1.611359 1.601906 2.332096 1.869313 1.808841 1.942565 1.635187 1.647715 2.032037 2.134685 1.944708 2.222415 1.489596 1.497046 1.691437 1.710694 1.778641 1.654610 1.696777 1.739711 1.561155 1.555906 1.702263 1.883793 1.731989 1.969748 1.487872 1.469544 1.786214 1.880094 2.032609 1.553476 1.799645 1.668831 1.285198 1.196450 1.384057 1.348293 2.412930 1.555925 1.745841 1.346232 1.351001 1.673989 1.772210 1.409458 1.642874 1.629870 1.564401 1.706075 1.714446 2.393664 2.339208 2.014308 1.834910 1.146911 1.180398 2.397935 1.792369 1.996293 1.821666 2.590875 2.244704 2.334268 1.929462 1.865973 2.444478 1.896966 1.903551 1.361621 1.614545 2.311958 2.057696 1.901089 2.363210 2.704609 2.624022 2.588774 2.819354 2.806993 1.396797 2.743436 1.822181 1.895663 1.765028 1.598062 2.454477 1.408177 1.354270 1.575885 1.549202 1.443398 1.538864 1.506618 1.706307 1.560956 2.071331 1.525210 1.851985 1.687934 1.336686 2.175404 1.004012 1.614808 1.833224 1.312878 1.187625 1.923457 2.191539 1.553117 1.649858 1.567869 1.325193 1.395320 1.325001 1.545360 1.364569 1.789976 1.493173 1.454196 1.486921 1.609520 1.363856 1.866525 1.635531 1.576750 1.671985 1.514418 1.500172 1.649540 1.909226 1.832232 1.808741 1.720513 1.725375 1.691386 1.889529 1.579511 1.747619 1.788470 1.585058 2.238752 1.770265 2.368644 2.127437 1.936521 2.264482 2.035187 1.974888 2.342915 2.052379 1.563659 1.967226 1.906476 1.878849 1.547927 2.173703 1.757792 1.815498 1.836576 2.657242 2.355312 2.664776 2.491191 2.051740 2.337666 2.453273 2.123860 2.294715 2.106607 2.334267 2.552440 2.807116 3.412740 3.160722 2.539298 3.041396 2.299264 2.169844 2.450247 2.038429 2.137402 2.679940 2.666123 2.648234 2.986176 2.613692 2.528354 2.734060 2.648144 2.490184 2.555535 2.427084 2.542569 2.790495 2.620768 2.503715 2.564789 2.611997 2.644256 2.868047 2.704681 2.473750 2.698427 2.700374 2.683725 2.633467 2.661230 2.659823 2.697781 2.698909 2.827020 2.601820 2.909381 2.890075 2.987311 2.968910 3.012437 2.843815 2.974933 3.184494 3.078582 3.025319 3.082289 2.971424 2.959876 3.086223 3.588581 2.890406 2.556160 2.626931 2.629769 2.836528 3.004059 2.779510 2.879418 2.876659 2.801134 3.882746 3.493012 3.287529 3.606406 3.354028 3.983996 3.371425 4.639703 4.804373 4.996711 5.309300 5.356173 13.875713 13.812757 13.878454 16.518127 16.513934 16.579550 29.816100 34.853330 57.409689 57.407623 57.405888 57.394660 57.407112 57.406528 57.407481 57.407285 57.407369 57.407484 57.395626 57.395273 57.395295 57.398272 57.395123 57.397605 57.383594 57.383501 57.384076 80.066865 80.072391 105.855461 105.851770 105.853091 105.846899 105.843460 105.838421 495.496143 561.912984</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">2.140556646238D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT23714.300S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-04-28T20:45:26.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="42">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="42">Cl S O O O O O O N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="42">0.019714 1.023402 -0.565631 -0.563129 -0.327251 -0.211588 -0.193401 -0.192904 -0.458845 0.026387 -0.148871 -0.093404 -0.201809 -0.251758 0.512758 -0.435259 -0.320099 -0.238196 -0.222857 -0.173335 -0.174285 -0.171013 0.219455 0.475061 -0.497048 0.412485 -0.368232 -0.389868 -0.151652 0.276315 0.276242 0.243760 0.312567 0.281528 0.284211 0.264387 0.265209 0.335558 0.309514 0.266835 0.295157 0.249890</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="106">-18.79814 -18.76803 -18.76797 -14.22336 -14.08960 -10.09928 -10.01766 -10.00125 -9.99806 -9.99323 -9.97319 -9.97000 -9.95472 -9.95468 -9.95468 -9.95383 -9.95233 -9.95220 -9.95210 -9.95130 -9.95056 -9.95017 -9.94908 -9.94278 -9.20418 -7.89359 -7.03005 -7.01623 -7.01570 -5.91344 -5.91149 -5.91073 -1.12216 -1.06092 -0.98750 -0.97299 -0.96696 -0.91830 -0.88263 -0.84088 -0.83521 -0.82099 -0.79418 -0.76032 -0.74440 -0.72566 -0.72433 -0.72290 -0.71023 -0.66469 -0.66167 -0.63213 -0.61176 -0.59762 -0.58802 -0.58423 -0.56229 -0.55594 -0.53120 -0.52017 -0.51133 -0.49280 -0.48088 -0.47699 -0.47252 -0.46875 -0.46046 -0.46006 -0.45056 -0.44503 -0.44321 -0.43470 -0.43214 -0.43000 -0.42593 -0.42175 -0.41614 -0.39740 -0.39706 -0.39209 -0.38346 -0.37815 -0.37448 -0.37090 -0.36664 -0.35421 -0.35155 -0.34855 -0.33608 -0.32169 -0.31612 -0.29004 -0.28109 -0.27489 -0.27449 -0.27115 -0.26937 -0.26803 -0.25827 -0.25701 -0.25370 -0.25031 -0.24520 -0.24455 -0.24350 -0.23384</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="221">-0.15043 -0.10272 -0.08728 -0.08431 -0.07591 -0.07553 -0.07425 -0.06158 -0.03827 -0.03504 -0.01336 -0.00444 0.00111 0.01448 0.02885 0.05123 0.05899 0.06580 0.06963 0.07644 0.08830 0.09016 0.11195 0.11228 0.11401 0.11830 0.12544 0.12717 0.13120 0.13411 0.13882 0.14653 0.14715 0.15506 0.17560 0.17840 0.18150 0.18527 0.18960 0.19203 0.20885 0.21566 0.21732 0.22712 0.23491 0.23775 0.24456 0.24684 0.25195 0.25790 0.26518 0.26918 0.27372 0.27917 0.29001 0.29325 0.29847 0.29898 0.30143 0.30503 0.30746 0.30897 0.31525 0.31608 0.32505 0.33050 0.33243 0.33620 0.34039 0.34472 0.35131 0.35712 0.35998 0.36354 0.36643 0.37002 0.37250 0.37395 0.37755 0.38128 0.38362 0.39139 0.39420 0.40350 0.40589 0.40973 0.41573 0.41786 0.43927 0.44316 0.44592 0.44878 0.46055 0.46415 0.47444 0.47712 0.48251 0.49392 0.51013 0.51711 0.52461 0.53260 0.54108 0.55709 0.56365 0.56867 0.57248 0.57633 0.57774 0.58690 0.59063 0.59824 0.59927 0.60426 0.61986 0.62833 0.64087 0.65321 0.66387 0.66543 0.66795 0.67077 0.67999 0.69401 0.69600 0.71298 0.72005 0.72254 0.74521 0.75812 0.76363 0.77010 0.77996 0.78404 0.78603 0.79691 0.80075 0.81147 0.82575 0.83815 0.84827 0.86096 0.87587 0.88218 0.88938 0.90727 0.91069 0.91610 0.93269 0.95042 0.95736 0.96215 0.97128 0.98921 0.99722 1.00746 1.01088 1.01602 1.02920 1.05304 1.08314 1.09603 1.10489 1.14057 1.16186 1.16721 1.19187 1.21091 1.22505 1.28802 1.29803 1.31666 1.35759 1.37237 1.39250 1.41744 1.42154 1.42997 1.48272 1.51591 1.53459 1.67591 1.68790 1.73915 5.05656 5.10545 5.16886 5.85320 5.88532 5.88800 7.45499 8.78108 22.21105 22.23291 22.27111 22.35025 22.47365 22.49799 22.51553 22.51899 22.53041 22.53568 22.58462 22.59775 22.60576 22.64891 22.65209 22.67810 22.72701 22.73032 22.74830 31.32900 31.45411 41.43323 41.43605 41.44062 41.47872 41.49530 41.54272 191.71523 217.68058</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="332">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</array>
                        <array dataType="xsd:string"
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                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">25  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">26  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">27  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">28  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">29  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">34  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">35  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">36  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">37  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">38  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">39  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">40  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">41  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">42  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </list>
                     </module>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                     <module cmlx:templateRef="l601.grossorbpop">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="332">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="332">1   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   S  1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   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  H  1S|2S|31  H  1S|2S|32  H  1S|2S|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</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="332">0.74384 1.22401 0.97469 1.01030 1.09048 0.92824 1.79674 1.79011 1.80055 0.22808 0.22828 0.22740 0.84360 0.76266 0.89624 0.85792 0.71613 0.91072 0.74101 1.22740 0.97770 1.00501 1.12160 0.65766 1.79784 1.79719 1.79675 0.20936 0.20897 0.20802 0.70874 0.70346 0.70822 0.49857 0.44464 0.31693 1.13286 0.85891 0.97876 1.01515 1.22221 0.97699 1.06212 0.48748 0.36579 0.43255 1.13286 0.85891 0.97912 1.01562 1.24684 1.21443 0.79929 0.50035 0.50348 0.27828 1.13229 0.85941 0.94224 0.89346 0.98774 1.24521 1.21530 0.19050 0.45758 0.41459 1.13252 0.85917 0.97490 0.85722 1.27883 1.07141 1.03581 0.42599 0.35945 0.25241 1.13277 0.85881 0.99235 0.93066 0.94087 1.05606 1.28708 0.22272 0.35411 0.42375 1.13277 0.85882 0.99194 0.93012 1.32328 0.99955 0.96216 0.42989 0.32387 0.24893 1.15908 0.83118 0.82142 0.74197 0.97934 1.12355 1.03554 0.13856 0.38001 0.24745 1.15967 0.83046 0.89558 0.64612 0.97583 0.95668 0.97454 0.13074 0.24790 0.16025 1.17444 0.81389 0.74379 0.58174 0.78988 0.86699 0.91645 -0.01539 0.18333 0.04049 1.17446 0.81391 0.74648 0.56399 0.82554 0.82998 0.91104 0.19164 0.00498 0.00069 1.17439 0.81405 0.75551 0.54147 0.91722 0.80648 0.89003 0.01031 0.19924 0.10226 1.17439 0.81400 0.75444 0.56303 0.90867 0.78639 0.91690 -0.02886 0.16592 0.17470 1.17441 0.81410 0.76868 0.30513 0.80644 0.83927 0.92048 -0.08009 0.09286 -0.14433 1.17433 0.81410 0.74764 0.56219 0.90893 0.82353 0.89535 0.12966 0.20658 0.17068 1.17434 0.81407 0.75148 0.56026 0.92018 0.81795 0.88953 0.05342 0.21626 0.12492 1.17439 0.81406 0.75694 0.53970 0.79017 0.92283 0.89792 0.14014 0.14413 0.04775 1.17439 0.81407 0.75706 0.53968 0.79605 0.87017 0.94459 0.16678 -0.03863 0.20184 1.17439 0.81410 0.75567 0.52062 0.81372 0.87006 0.92897 0.18133 -0.03619 0.16360 1.17439 0.81410 0.75572 0.52098 0.80608 0.91388 0.89275 0.15273 0.15653 -0.00054 1.17453 0.81399 0.75554 0.63706 0.79830 0.81365 0.91467 0.16696 0.01372 0.01295 1.17450 0.81428 0.79901 0.15251 0.81021 0.81807 0.84095 0.12760 0.12990 0.08488 1.17446 0.81403 0.77574 0.30439 0.76170 0.83548 0.93316 -0.07688 0.12947 -0.08390 1.17431 0.81401 0.75006 0.59367 0.89514 0.81749 0.92428 0.15245 0.20862 0.20839 1.17441 0.81399 0.77060 0.35111 0.85177 0.86755 0.85147 -0.12254 0.10994 -0.08095 1.17437 0.81408 0.75595 0.55891 0.94438 0.78512 0.89049 0.06742 0.17787 0.14535 1.17437 0.81408 0.75540 0.56406 0.95733 0.79164 0.86897 0.16167 0.18605 0.10114 1.17441 0.81411 0.75593 0.54551 0.89896 0.79824 0.90916 -0.06227 0.20757 0.12573 0.50621 0.21003 0.50645 0.21385 0.51320 0.24665 0.50516 0.18844 0.50569 0.20818 0.50573 0.20846 0.50949 0.22221 0.50943 0.22194 0.48696 0.16730 0.50203 0.18734 0.50424 0.18281 0.50587 0.20315 0.51296 0.24198</matrix>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="42">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="42">Cl S O O O O O O N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="42">-0.029981 0.870918 -0.532819 -0.529180 -0.338310 -0.247704 -0.199181 -0.201322 -0.458101 0.022226 -0.095600 -0.062712 -0.210961 -0.229571 0.503049 -0.432982 -0.322416 -0.228045 -0.225984 -0.186245 -0.186614 -0.101372 0.248089 0.432364 -0.538437 0.412661 -0.313943 -0.374706 -0.167352 0.283754 0.279701 0.240158 0.306397 0.286131 0.285808 0.268298 0.268628 0.345742 0.310635 0.312954 0.290972 0.245056</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">1.69095956e-02 -1.25431828e+00 -3.04026166e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">0.0430 -3.1882 -0.7728</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.2808</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-241.6834 -191.5336 -183.1616</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-15.5568 -38.1947 -16.7044</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-36.2239 13.9259 22.2979 -15.5568 -38.1947 -16.7044</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">41.2123 47.6814 77.0788 -191.9528 -100.4777 211.3045 -43.9149 11.5301 28.8723 -36.9968</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-38849.8619 -2762.1828 -1895.2988 -211.0963 -2898.9819 -85.4888 -301.5356 -774.0857 -312.2722 -6248.9373 -6184.0459 -725.9400 -570.8225 -114.3725 10.8282</array>
                  </list>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:zmat">0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-2148.8045392</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">4.114E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">4.218E-6</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-26.931549,10.3535858,16.5779632,-11.5660894,-28.396842,-12.4193055</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C19H13Cl1N2O6S1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.0169096 -1.2543183 -0.3040262</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Cl"
                        id="a1"
                        x3="7.99533877"
                        y3="-3.43630701"
                        z3="-1.53194847">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000001049 -0.000001147 -0.000001737</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000000219 0.000004987 -0.000017441</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000000928 -0.000007836 0.000006071</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000001656 -0.000002121 0.000014364</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000012037 -0.000002857 0.000012930</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000004268 -0.000003874 0.000004512</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000005162 0.000005606 -0.000001732</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000000075 0.000000643 0.000007155</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000002605 0.000004972 0.000002866</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000005351 0.000003091 -0.000006804</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000002774 0.000000171 0.000001395</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000001306 -0.000001643 0.000001292</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000003062 -0.000002625 0.000000825</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000002398 -0.000002997 0.000001000</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000000163 -0.000002319 0.000000165</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000001357 0.000001539 0.000002060</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000000824 -0.000002521 -0.000001354</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000001613 0.000001277 0.000000544</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000004675 0.000000554 -0.000001153</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000000445 -0.000002316 0.000000084</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000000004 -0.000003399 -0.000000301</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000000630 -0.000001509 -0.000001970</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000017471 0.000001892 -0.000013493</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000001315 0.000002127 -0.000005403</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000004984 -0.000000815 0.000001204</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000000229 0.000003178 -0.000003144</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000007370 0.000008589 -0.000008408</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000001524 0.000001801 -0.000000133</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">-0.000002125 -0.000000797 0.000003335</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">0.000000764 0.000000232 0.000001541</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">0.000000175 -0.000001180 0.000000893</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">0.000000266 0.000001849 0.000001295</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">-0.000000547 -0.000000054 0.000000550</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">-0.000000999 0.000000471 0.000001561</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">0.000001297 -0.000003599 0.000000182</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.35" size="3">0.000000420 -0.000000236 -0.000000340</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.36" size="3">-0.000000828 -0.000002688 -0.000001333</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.37" size="3">0.000000530 0.000000713 -0.000000341</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.38" size="3">0.000001725 0.000003560 0.000000163</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.39" size="3">0.000000793 -0.000002132 0.000001277</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.40" size="3">-0.000000418 0.000001115 -0.000001012</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.41" size="3">-0.000000751 0.000000296 -0.000001167</array>
                     </property>
                  </atom>
                  <atom elementType="S"
                        id="a2"
                        x3="4.66457568"
                        y3="1.58881787"
                        z3="0.81122406"/>
                  <atom elementType="O"
                        id="a3"
                        x3="5.10871382"
                        y3="2.88062837"
                        z3="-0.09325736"/>
                  <atom elementType="O"
                        id="a4"
                        x3="4.82393177"
                        y3="1.51314872"
                        z3="2.43896772"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-3.39665283"
                        y3="0.14864802"
                        z3="-0.48835559"/>
                  <atom elementType="O"
                        id="a6"
                        x3="-2.08848828"
                        y3="-0.53469202"
                        z3="1.38654575"/>
                  <atom elementType="O"
                        id="a7"
                        x3="-9.19197395"
                        y3="-0.92015512"
                        z3="-1.55227529"/>
                  <atom elementType="O"
                        id="a8"
                        x3="-7.70369042"
                        y3="0.17645628"
                        z3="-2.88784078"/>
                  <atom elementType="N"
                        id="a9"
                        x3="-1.23028989"
                        y3="0.70096206"
                        z3="-0.44344587"/>
                  <atom elementType="N"
                        id="a10"
                        x3="-8.01422093"
                        y3="-0.46120937"
                        z3="-1.80948729"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.84091179"
                        y3="1.26981383"
                        z3="0.42699874"/>
                  <atom elementType="C"
                        id="a12"
                        x3="5.60687444"
                        y3="0.0985015"
                        z3="0.11097697"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.31372712"
                        y3="1.79138612"
                        z3="-0.76521396"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.06285537"
                        y3="0.58931394"
                        z3="1.37542669"/>
                  <atom elementType="C"
                        id="a15"
                        x3="0.13640508"
                        y3="0.87273652"
                        z3="-0.10203823"/>
                  <atom elementType="C"
                        id="a16"
                        x3="0.94747653"
                        y3="1.58404619"
                        z3="-1.02966432"/>
                  <atom elementType="C"
                        id="a17"
                        x3="0.69410935"
                        y3="0.38059267"
                        z3="1.10965874"/>
                  <atom elementType="C"
                        id="a18"
                        x3="6.1007063"
                        y3="0.18514133"
                        z3="-1.20014389"/>
                  <atom elementType="C"
                        id="a19"
                        x3="5.83556297"
                        y3="-0.99727418"
                        z3="0.95816432"/>
                  <atom elementType="C"
                        id="a20"
                        x3="6.83693067"
                        y3="-0.90902951"
                        z3="-1.70834161"/>
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                        id="a21"
                        x3="6.57199402"
                        y3="-2.09072792"
                        z3="0.44880608"/>
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                        id="a22"
                        x3="7.05008349"
                        y3="-2.02860714"
                        z3="-0.87694994"/>
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                        id="a23"
                        x3="-2.20463592"
                        y3="0.04192288"
                        z3="0.28380168"/>
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                        id="a24"
                        x3="-4.65006346"
                        y3="-0.39939698"
                        z3="-0.10652238"/>
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                        x3="-5.6582334"
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                        z3="-1.06802499"/>
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                        x3="-6.94681986"
                        y3="-0.68242062"
                        z3="-0.79742163"/>
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                        id="a27"
                        x3="-4.91736894"
                        y3="-1.09121575"
                        z3="1.10083333"/>
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                        id="a28"
                        x3="-7.25957372"
                        y3="-1.37777204"
                        z3="0.39069098"/>
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                        id="a29"
                        x3="-6.22749057"
                        y3="-1.57212836"
                        z3="1.32970572"/>
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                        id="a30"
                        x3="2.94885331"
                        y3="2.36585626"
                        z3="-1.44715579"/>
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                        id="a31"
                        x3="2.51016025"
                        y3="0.25342804"
                        z3="2.31673782"/>
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                        id="a32"
                        x3="0.50828996"
                        y3="1.98084027"
                        z3="-1.95270206"/>
                  <atom elementType="H"
                        id="a33"
                        x3="0.0621803"
                        y3="-0.14729726"
                        z3="1.8258458"/>
                  <atom elementType="H"
                        id="a34"
                        x3="5.94266042"
                        y3="1.09104034"
                        z3="-1.79439416"/>
                  <atom elementType="H"
                        id="a35"
                        x3="5.4771361"
                        y3="-0.98450003"
                        z3="1.99262964"/>
                  <atom elementType="H"
                        id="a36"
                        x3="7.24220606"
                        y3="-0.88647557"
                        z3="-2.72359871"/>
                  <atom elementType="H"
                        id="a37"
                        x3="6.7758412"
                        y3="-2.96565217"
                        z3="1.07204856"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-1.55001935"
                        y3="1.10205176"
                        z3="-1.32837678"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-5.45136183"
                        y3="0.34760458"
                        z3="-1.99804553"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-4.12583039"
                        y3="-1.24819486"
                        z3="1.83403645"/>
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                        id="a41"
                        x3="-8.27576699"
                        y3="-1.74350663"
                        z3="0.55447388"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-6.43744407"
                        y3="-2.10700744"
                        z3="2.26113169"/>
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               <bondArray>
                  <bond atomRefs2="a1 a22" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a5 a23" order="S"/>
                  <bond atomRefs2="a5 a24" order="S"/>
                  <bond atomRefs2="a6 a23" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a9 a38" order="S"/>
                  <bond atomRefs2="a10 a26" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a12 a19" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a30" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a31" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a16 a32" order="S"/>
                  <bond atomRefs2="a17 a33" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a34" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a35" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a36" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a21 a37" order="S"/>
                  <bond atomRefs2="a24 a27" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a25 a39" order="S"/>
                  <bond atomRefs2="a26 a28" order="S"/>
                  <bond atomRefs2="a27 a29" order="S"/>
                  <bond atomRefs2="a27 a40" order="S"/>
                  <bond atomRefs2="a28 a29" order="S"/>
                  <bond atomRefs2="a28 a41" order="S"/>
                  <bond atomRefs2="a29 a42" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">419.73109999999974</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C19H13ClN2O6S/c20-13-4-8-17(9-5-13)29(26,27)18-10-6-14(7-11-18)21-19(23)28-16-3-1-2-15(12-16)22(24)25/h1-12,21H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:29,28,27,20,21,16,17,18,19,13,14,25,22,15,26,24,12,11,23,1,9,10,6,7,8,3,4,5,2/E:(4,5)(6,7)(8,9)(10,11)(24,25)(26,27)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,23.1,24.1,25.1,26.1,27.1/rA:42ClSO1O1OO1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;s2;s2;;;;;;s7s8;s2;s2;s11;s11;s9;s13s15;s14s15;s12;s12;s18;s19;s1s20s21;s5s6s9;s5;s24;s10s25;s24;s26;s27s28;s13;s14;s16;s17;s18;s19;s20;s21;s9;s25;s27;s28;s29;/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-KIMIK2125</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000026551</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">28-Apr-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">120</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C19H13ClN2O6S)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Cl"
                        id="a1"
                        x3="7.99534"
                        y3="-3.43631"
                        z3="-1.53195"/>
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                        id="a2"
                        x3="4.66458"
                        y3="1.58882"
                        z3="0.81122"/>
                  <atom elementType="O"
                        id="a3"
                        x3="5.10871"
                        y3="2.88063"
                        z3="-0.09326"/>
                  <atom elementType="O"
                        id="a4"
                        x3="4.82393"
                        y3="1.51315"
                        z3="2.43897"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-3.39665"
                        y3="0.14865"
                        z3="-0.48836"/>
                  <atom elementType="O"
                        id="a6"
                        x3="-2.08849"
                        y3="-0.53469"
                        z3="1.38655"/>
                  <atom elementType="O"
                        id="a7"
                        x3="-9.19197"
                        y3="-0.92016"
                        z3="-1.55228"/>
                  <atom elementType="O"
                        id="a8"
                        x3="-7.70369"
                        y3="0.17646"
                        z3="-2.88784"/>
                  <atom elementType="N"
                        id="a9"
                        x3="-1.23029"
                        y3="0.70096"
                        z3="-0.44345"/>
                  <atom elementType="N"
                        id="a10"
                        x3="-8.01422"
                        y3="-0.46121"
                        z3="-1.80949"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.84091"
                        y3="1.26981"
                        z3="0.4270"/>
                  <atom elementType="C"
                        id="a12"
                        x3="5.60687"
                        y3="0.0985"
                        z3="0.11098"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.31373"
                        y3="1.79139"
                        z3="-0.76521"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.06285"
                        y3="0.58931"
                        z3="1.37543"/>
                  <atom elementType="C"
                        id="a15"
                        x3="0.13641"
                        y3="0.87274"
                        z3="-0.10204"/>
                  <atom elementType="C"
                        id="a16"
                        x3="0.94748"
                        y3="1.58405"
                        z3="-1.02966"/>
                  <atom elementType="C"
                        id="a17"
                        x3="0.69411"
                        y3="0.38059"
                        z3="1.10966"/>
                  <atom elementType="C"
                        id="a18"
                        x3="6.10071"
                        y3="0.18514"
                        z3="-1.20014"/>
                  <atom elementType="C"
                        id="a19"
                        x3="5.83556"
                        y3="-0.99727"
                        z3="0.95816"/>
                  <atom elementType="C"
                        id="a20"
                        x3="6.83693"
                        y3="-0.90903"
                        z3="-1.70834"/>
                  <atom elementType="C"
                        id="a21"
                        x3="6.57199"
                        y3="-2.09073"
                        z3="0.44881"/>
                  <atom elementType="C"
                        id="a22"
                        x3="7.05008"
                        y3="-2.02861"
                        z3="-0.87695"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-2.20464"
                        y3="0.04192"
                        z3="0.2838"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-4.65006"
                        y3="-0.3994"
                        z3="-0.10652"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-5.65823"
                        y3="-0.18637"
                        z3="-1.06803"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-6.94682"
                        y3="-0.68242"
                        z3="-0.79742"/>
                  <atom elementType="C"
                        id="a27"
                        x3="-4.91737"
                        y3="-1.09122"
                        z3="1.10083"/>
                  <atom elementType="C"
                        id="a28"
                        x3="-7.25957"
                        y3="-1.37777"
                        z3="0.39069"/>
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                        id="a29"
                        x3="-6.22749"
                        y3="-1.57213"
                        z3="1.32971"/>
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                        id="a30"
                        x3="2.94885"
                        y3="2.36586"
                        z3="-1.44716"/>
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                        id="a31"
                        x3="2.51016"
                        y3="0.25343"
                        z3="2.31674"/>
                  <atom elementType="H"
                        id="a32"
                        x3="0.50829"
                        y3="1.98084"
                        z3="-1.9527"/>
                  <atom elementType="H"
                        id="a33"
                        x3="0.06218"
                        y3="-0.1473"
                        z3="1.82585"/>
                  <atom elementType="H"
                        id="a34"
                        x3="5.94266"
                        y3="1.09104"
                        z3="-1.79439"/>
                  <atom elementType="H"
                        id="a35"
                        x3="5.47714"
                        y3="-0.9845"
                        z3="1.99263"/>
                  <atom elementType="H"
                        id="a36"
                        x3="7.24221"
                        y3="-0.88648"
                        z3="-2.7236"/>
                  <atom elementType="H"
                        id="a37"
                        x3="6.77584"
                        y3="-2.96565"
                        z3="1.07205"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-1.55002"
                        y3="1.10205"
                        z3="-1.32838"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-5.45136"
                        y3="0.34761"
                        z3="-1.99805"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-4.12583"
                        y3="-1.2482"
                        z3="1.83404"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-8.27577"
                        y3="-1.74351"
                        z3="0.55447"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-6.43744"
                        y3="-2.10701"
                        z3="2.26113"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a22" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a5 a23" order="S"/>
                  <bond atomRefs2="a5 a24" order="S"/>
                  <bond atomRefs2="a6 a23" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a9 a38" order="S"/>
                  <bond atomRefs2="a10 a26" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a12 a19" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a30" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a31" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a16 a32" order="S"/>
                  <bond atomRefs2="a17 a33" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a34" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a35" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a36" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a21 a37" order="S"/>
                  <bond atomRefs2="a24 a27" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a25 a39" order="S"/>
                  <bond atomRefs2="a26 a28" order="S"/>
                  <bond atomRefs2="a27 a29" order="S"/>
                  <bond atomRefs2="a27 a40" order="S"/>
                  <bond atomRefs2="a28 a29" order="S"/>
                  <bond atomRefs2="a28 a41" order="S"/>
                  <bond atomRefs2="a29 a42" order="S"/>
               </bondArray>
               <formula concise="C 19 H 13 Cl 1 N 2 O 6 S 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">419.73109999999974</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/C19H13ClN2O6S/c20-13-4-8-17(9-5-13)29(26,27)18-10-6-14(7-11-18)21-19(23)28-16-3-1-2-15(12-16)22(24)25/h1-12,21H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:29,28,27,20,21,16,17,18,19,13,14,25,22,15,26,24,12,11,23,1,9,10,6,7,8,3,4,5,2/E:(4,5)(6,7)(8,9)(10,11)(24,25)(26,27)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,23.1,24.1,25.1,26.1,27.1/rA:42ClSO1O1OO1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;s2;s2;;;;;;s7s8;s2;s2;s11;s11;s9;s13s15;s14s15;s12;s12;s18;s19;s1s20s21;s5s6s9;s5;s24;s10s25;s24;s26;s27s28;s13;s14;s16;s17;s18;s19;s20;s21;s9;s25;s27;s28;s29;/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-13245.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=000026551-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=8</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=31GB</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">000026551</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="42">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="42">35 32 16 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 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="42">34.9688527 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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="42">3 0 0 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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="42">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000144 0.000042 0.096264 0.026485</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.289855e-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">2659.3424739109</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">332</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">772</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">332</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">111</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">111</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Cl"
                                 id="a1"
                                 x3="7.995339"
                                 y3="-3.436307"
                                 z3="-1.531948">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="4.664576"
                                 y3="1.588818"
                                 z3="0.811224">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="5.108714"
                                 y3="2.880628"
                                 z3="-0.093257">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="4.823932"
                                 y3="1.513149"
                                 z3="2.438968">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-3.396653"
                                 y3="0.148648"
                                 z3="-0.488356">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-2.088488"
                                 y3="-0.534692"
                                 z3="1.386546">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-9.191974"
                                 y3="-0.920155"
                                 z3="-1.552275">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-7.70369"
                                 y3="0.176456"
                                 z3="-2.887841">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="-1.23029"
                                 y3="0.700962"
                                 z3="-0.443446">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a10"
                                 x3="-8.014221"
                                 y3="-0.461209"
                                 z3="-1.809487">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.840912"
                                 y3="1.269814"
                                 z3="0.426999">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="5.606874"
                                 y3="0.098502"
                                 z3="0.110977">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.313727"
                                 y3="1.791386"
                                 z3="-0.765214">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.062855"
                                 y3="0.589314"
                                 z3="1.375427">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="0.136405"
                                 y3="0.872737"
                                 z3="-0.102038">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="0.947477"
                                 y3="1.584046"
                                 z3="-1.029664">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="0.694109"
                                 y3="0.380593"
                                 z3="1.109659">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="6.100706"
                                 y3="0.185141"
                                 z3="-1.200144">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="5.835563"
                                 y3="-0.997274"
                                 z3="0.958164">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="6.836931"
                                 y3="-0.90903"
                                 z3="-1.708342">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="6.571994"
                                 y3="-2.090728"
                                 z3="0.448806">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="7.050083"
                                 y3="-2.028607"
                                 z3="-0.87695">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-2.204636"
                                 y3="0.041923"
                                 z3="0.283802">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-4.650063"
                                 y3="-0.399397"
                                 z3="-0.106522">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-5.658233"
                                 y3="-0.186368"
                                 z3="-1.068025">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-6.94682"
                                 y3="-0.682421"
                                 z3="-0.797422">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-4.917369"
                                 y3="-1.091216"
                                 z3="1.100833">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-7.259574"
                                 y3="-1.377772"
                                 z3="0.390691">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-6.227491"
                                 y3="-1.572128"
                                 z3="1.329706">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="2.948853"
                                 y3="2.365856"
                                 z3="-1.447156">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="2.51016"
                                 y3="0.253428"
                                 z3="2.316738">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="0.50829"
                                 y3="1.98084"
                                 z3="-1.952702">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="0.06218"
                                 y3="-0.147297"
                                 z3="1.825846">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="5.94266"
                                 y3="1.09104"
                                 z3="-1.794394">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="5.477136"
                                 y3="-0.9845"
                                 z3="1.99263">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="7.242206"
                                 y3="-0.886476"
                                 z3="-2.723599">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="6.775841"
                                 y3="-2.965652"
                                 z3="1.072049">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-1.550019"
                                 y3="1.102052"
                                 z3="-1.328377">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-5.451362"
                                 y3="0.347605"
                                 z3="-1.998046">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-4.12583"
                                 y3="-1.248195"
                                 z3="1.834036">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-8.275767"
                                 y3="-1.743507"
                                 z3="0.554474">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-6.437444"
                                 y3="-2.107007"
                                 z3="2.261132">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a22" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a5 a23" order="S"/>
                           <bond atomRefs2="a5 a24" order="S"/>
                           <bond atomRefs2="a6 a23" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a38" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a12 a19" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a30" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a31" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a32" order="S"/>
                           <bond atomRefs2="a17 a33" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a34" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a35" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a36" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a21 a37" order="S"/>
                           <bond atomRefs2="a24 a27" order="S"/>
                           <bond atomRefs2="a24 a25" order="S"/>
                           <bond atomRefs2="a25 a26" order="S"/>
                           <bond atomRefs2="a25 a39" order="S"/>
                           <bond atomRefs2="a26 a28" order="S"/>
                           <bond atomRefs2="a27 a29" order="S"/>
                           <bond atomRefs2="a27 a40" order="S"/>
                           <bond atomRefs2="a28 a29" order="S"/>
                           <bond atomRefs2="a28 a41" order="S"/>
                           <bond atomRefs2="a29 a42" order="S"/>
                        </bondArray>
                        <formula concise="C 19 H 13 Cl 1 N 2 O 6 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">419.73109999999974</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C19H13ClN2O6S/c20-13-4-8-17(9-5-13)29(26,27)18-10-6-14(7-11-18)21-19(23)28-16-3-1-2-15(12-16)22(24)25/h1-12,21H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:29,28,27,20,21,16,17,18,19,13,14,25,22,15,26,24,12,11,23,1,9,10,6,7,8,3,4,5,2/E:(4,5)(6,7)(8,9)(10,11)(24,25)(26,27)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,23.1,24.1,25.1,26.1,27.1/rA:42ClSO1O1OO1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;s2;s2;;;;;;s7s8;s2;s2;s11;s11;s9;s13s15;s14s15;s12;s12;s18;s19;s1s20s21;s5s6s9;s5;s24;s10s25;s24;s26;s27s28;s13;s14;s16;s17;s18;s19;s20;s21;s9;s25;s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="903">0.000000 6.468100 0.000000 7.092680 1.638328 0.000000 7.093878 1.637275 2.891931 0.000000 11.988264 8.291346 8.942096 8.832276 0.000000 10.891306 7.102405 8.102712 7.285794 2.386107 0.000000 17.370526 14.278832 14.868906 14.774864 5.988323 7.697062 0.000000 16.166323 12.986603 13.389546 13.678558 4.930403 7.092715 2.280632 0.000000 10.169270 6.091956 6.712417 6.754374 2.236112 2.369011 8.200362 6.939386 0.000000 16.286014 13.108113 13.650082 13.666222 4.841410 6.733078 1.289919 1.290695 7.017010 0.000000 7.249356 1.890805 2.829896 2.835419 6.403289 5.336287 12.389666 11.107305 4.201899 11.217496 0.000000 4.571525 1.897186 2.833743 2.834390 9.023592 7.826021 14.926821 13.644416 6.886012 13.767196 3.020329 0.000000 7.758696 2.837725 3.074073 4.079869 5.948418 5.424040 11.847070 10.366397 3.721910 10.622203 1.404042 3.805047 0.000000 7.736460 2.843639 4.084655 3.099699 5.785681 4.300833 11.726940 10.664488 3.763717 10.620487 1.402843 3.794707 2.467845 0.000000 9.076087 4.674522 5.362421 5.370265 3.627126 3.024382 9.609178 8.349407 1.419127 8.433712 2.784225 5.529091 2.454475 2.444267 0.000000 8.667675 4.147977 4.458013 5.202244 4.607043 4.420883 10.457180 8.959733 2.422015 9.225141 2.409503 5.021741 1.406969 2.831611 1.422775 0.000000 8.651865 4.160947 5.214012 4.483880 4.397930 2.942322 10.320488 9.302941 2.493608 9.223072 2.421880 5.021175 2.851078 1.409845 1.421777 2.467630 0.000000 4.100563 2.842249 3.078132 4.078835 9.524064 8.618122 15.336614 13.907183 7.387974 14.142851 3.801364 1.403715 4.136472 4.806367 6.103402 5.342450 5.882574 0.000000 4.100509 2.842653 4.083126 3.085191 9.414848 7.949093 15.235981 14.123766 7.401000 14.133781 3.793384 1.403834 4.811443 4.113963 6.091090 5.874356 5.325037 2.475217 0.000000 2.785705 4.160118 4.467297 5.207619 10.360178 9.454182 16.029669 14.628710 8.322986 14.858247 5.027446 2.416212 5.351739 5.877624 7.117019 6.431306 6.880299 1.413330 2.849698 0.000000 2.785656 4.160366 5.210509 4.472627 10.259971 8.848986 15.933526 14.834706 8.334584 14.849676 5.021423 2.416260 5.888760 5.326686 7.106501 6.879319 6.410436 2.849689 1.413300 2.473841 0.000000 1.817732 4.650413 5.337010 5.338080 10.678283 9.532506 16.293838 15.052568 8.729436 15.174308 5.504270 2.753805 6.085877 6.066231 7.537720 7.093404 7.081615 2.430319 2.430298 1.410709 1.410694 0.000000 10.928610 7.060958 7.854012 7.497334 1.424262 1.249808 7.288324 6.349568 1.382958 6.195666 5.194784 7.813626 4.957485 4.438779 2.513881 3.746886 3.033061 8.438087 8.135078 9.307142 9.033530 9.554280 0.000000 13.082846 9.568582 10.295264 9.994695 1.420277 2.968034 4.794825 4.170369 3.608207 3.771136 7.693219 10.271318 7.329923 6.945285 4.952638 6.009883 5.536032 10.822048 10.556485 11.609332 11.362374 11.838129 2.515398 0.000000 14.042698 10.641581 11.237606 11.183163 2.358600 4.346185 3.641465 2.761751 4.558962 2.485152 8.751630 11.330218 8.219206 8.135560 5.969310 6.838950 6.739140 11.765548 11.699161 12.532413 12.470197 12.842572 3.715762 1.409353 0.000000 15.211559 11.940301 12.590753 12.403441 3.659219 5.328689 2.380554 2.383353 5.892178 1.487466 10.055353 12.610720 9.585327 9.354829 7.285201 8.216492 7.946745 13.082537 12.906221 13.815677 13.648983 14.061715 4.917523 2.415065 1.407036 0.000000 13.385403 9.953900 10.850057 10.171837 2.524948 2.897226 5.033934 5.027932 4.380782 4.296203 8.137533 10.637431 8.005016 7.184922 5.553795 6.789143 5.801292 11.327911 10.754289 12.086696 11.551174 12.165946 3.051305 1.416959 2.464056 2.808764 0.000000 15.512784 12.294831 13.089795 12.592219 4.245567 5.333164 2.778255 3.655357 6.431888 2.500073 10.441784 12.953884 10.150260 9.578456 7.746488 8.839992 8.177398 13.545130 13.112948 14.259632 13.850053 14.380431 5.251605 2.830898 2.472163 1.411715 2.464212 0.000000 14.627136 11.353305 12.262194 11.527504 3.778897 4.267417 4.185576 4.798376 5.769144 3.779031 9.546070 12.013680 9.415642 8.567599 6.966091 8.185855 7.195143 12.707186 12.082457 13.429392 12.840239 13.467430 4.458973 2.434405 2.827278 2.415303 1.414241 1.408800 0.000000 7.690208 2.940710 2.600583 4.398294 6.789754 6.466672 12.578100 10.970220 4.609180 11.327514 2.173802 3.825408 1.094735 3.450807 3.456676 2.188843 3.944926 3.840665 5.042747 5.090211 6.048385 6.037924 5.912303 8.196795 8.985517 10.374897 8.962201 11.027439 10.364554 0.000000 7.649426 2.948109 4.411659 2.637305 6.539875 4.757515 12.380892 11.463695 4.670104 11.326916 2.171071 3.805131 3.449975 1.094974 3.445103 3.925676 2.184320 5.026444 3.803720 6.022751 5.048042 6.001519 5.138761 7.587303 8.852835 10.000414 7.645566 10.090499 8.980726 4.338399 0.000000 9.250860 5.006764 5.042921 6.174971 4.555197 4.921558 10.132682 8.459722 2.634123 8.866640 3.407295 5.813564 2.169245 3.928035 2.188869 1.096508 3.460256 5.921655 6.761815 6.961520 7.688525 7.747772 4.015136 5.973484 6.595866 8.000393 6.942577 8.781314 8.292679 2.521936 5.021907 0.000000 9.221029 5.022510 6.190217 5.080087 4.172127 2.228998 9.881719 9.090236 2.745853 8.862417 3.418527 5.809030 3.942277 2.179030 2.182365 3.454741 1.091296 6.762465 5.899770 7.679061 6.931871 7.724974 2.748119 5.099297 6.410861 7.502931 5.119818 7.561866 6.468096 5.036006 2.528668 4.359519 0.000000 4.977875 2.944576 2.606139 4.398986 9.477162 8.789808 15.269600 13.720603 7.309476 14.042942 3.819344 2.174471 3.836515 5.035115 6.051803 5.077373 6.040327 1.094881 3.456747 2.192580 3.943559 3.435155 8.473369 10.829409 11.693592 13.049054 11.449228 13.607667 12.843872 3.272401 5.420799 5.509009 7.015673 0.000000 4.977485 2.945834 4.407479 2.619951 9.283504 7.603179 15.091497 14.103226 7.332449 14.026640 3.805629 2.174935 5.031740 3.809875 6.029956 6.020756 5.051778 3.456979 1.094876 3.943594 2.192224 3.434940 7.936199 10.359003 11.575883 12.736967 10.433237 12.843078 11.738103 5.426714 3.231170 7.003450 5.481831 4.343516 0.000000 2.913568 5.026553 5.065724 6.185333 10.920307 10.201906 16.475904 14.984546 8.916403 15.289703 5.826426 3.417501 5.941054 6.767987 7.775591 6.971120 7.692653 2.184560 3.942880 1.093391 3.458838 2.179791 9.957370 12.186566 13.025068 14.320623 12.748469 14.840546 14.083044 5.535327 7.006899 7.359443 8.532093 2.542206 5.036655 0.000000 2.913673 5.026795 6.190011 5.073271 10.752365 9.197000 16.310802 15.336570 8.935263 15.274862 5.817124 3.417482 6.776091 5.911181 7.758468 7.686792 6.941631 3.942863 2.184400 3.458902 1.093379 2.179876 9.503463 11.769706 12.919386 14.036363 11.842529 14.141375 13.080326 7.029737 5.487054 8.538097 7.320149 5.036610 2.541470 4.352863 0.000000 10.571282 6.590601 7.001970 7.415466 2.241578 3.215538 7.908156 6.415319 1.022841 6.667920 4.731782 7.368851 3.964955 4.541620 2.097741 2.561061 3.391258 7.706540 8.011383 8.633062 8.906139 9.163327 2.037527 3.654798 4.313378 5.708916 4.695799 6.457843 6.007944 4.674522 5.521963 2.323507 3.756219 7.507165 8.047589 9.121629 9.572262 0.000000 13.976731 10.571888 11.025408 11.252878 2.557455 4.852096 3.974683 2.427758 4.512105 2.694064 8.688678 11.260311 7.993809 8.240279 5.923998 6.588755 6.886634 11.580730 11.744895 12.355776 12.509742 12.774559 3.980138 2.185853 1.092182 2.176889 3.458093 3.457256 3.919398 8.656814 9.056051 6.179560 6.728018 11.420066 11.710340 12.774038 13.034863 4.029656 0.000000 12.768728 9.293332 10.297497 9.385585 2.806488 2.204563 6.102502 6.093179 4.167768 5.386482 7.540266 9.975372 7.580438 6.471985 5.139395 6.477716 5.139016 10.763026 10.002973 11.525867 10.819989 11.526470 2.785429 2.181982 3.449303 3.899058 1.090304 3.452591 2.185466 8.595273 6.820868 6.800082 4.330297 10.955000 9.607895 12.252964 11.062401 4.707369 4.357576 0.000000 16.491441 13.364984 14.175560 13.629352 5.336056 6.358931 2.440437 3.982846 7.523963 2.702037 11.518546 14.011331 11.241638 10.630293 8.834047 9.932287 9.234647 14.611001 14.136812 15.303932 14.852196 15.395192 6.334008 3.922917 3.450894 2.172470 3.464510 1.092353 2.196768 12.119632 11.109885 9.864905 8.584034 14.687257 13.848708 15.883569 15.110011 7.541752 4.343429 4.370880 0.000000 14.981980 11.790513 12.795836 11.830289 4.679110 4.706431 4.851611 5.773171 6.504912 4.665278 10.042652 12.431936 10.046852 8.961568 7.594665 8.887647 7.640229 13.207558 12.391769 13.906865 13.135078 13.847999 5.142412 3.422930 3.921646 3.412281 2.165353 2.169385 1.094409 11.039043 9.253884 9.094510 6.802577 13.414238 11.970352 14.610615 13.294438 6.860726 5.013788 2.502704 2.534609 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C19H13ClN2O6S</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Cl"
                                 id="a1"
                                 x3="-7.480612"
                                 y3="3.618209"
                                 z3="-0.088106">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="-4.206287"
                                 y3="-1.958717"
                                 z3="0.025921">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-4.615134"
                                 y3="-2.74564"
                                 z3="-1.351654">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-4.418919"
                                 y3="-2.573385"
                                 z3="1.528466">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="3.886709"
                                 y3="-0.184471"
                                 z3="-0.293274">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="2.51521"
                                 y3="-0.340644"
                                 z3="1.653032">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="9.708947"
                                 y3="1.17594"
                                 z3="-0.626197">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a8"
                                 x3="8.26972"
                                 y3="0.757693"
                                 z3="-2.345202">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="1.722439"
                                 y3="-0.683164"
                                 z3="-0.552962">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a10"
                                 x3="8.542193"
                                 y3="0.879377"
                                 z3="-1.089477">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.372467"
                                 y3="-1.525542"
                                 z3="-0.130949">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-5.131698"
                                 y3="-0.302957"
                                 z3="-0.011296">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.804468"
                                 y3="-1.502216"
                                 z3="-1.414758">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.628672"
                                 y3="-1.314915"
                                 z3="1.039681">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="0.346101"
                                 y3="-0.969245"
                                 z3="-0.358613">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-0.431236"
                                 y3="-1.216249"
                                 z3="-1.524385">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-0.252908"
                                 y3="-1.027165"
                                 z3="0.929519">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-5.582169"
                                 y3="0.17494"
                                 z3="-1.251903">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-5.392601"
                                 y3="0.336837"
                                 z3="1.210728">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-6.306165"
                                 y3="1.388525"
                                 z3="-1.275259">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-6.116761"
                                 y3="1.550261"
                                 z3="1.186013">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-6.551127"
                                 y3="2.056402"
                                 z3="-0.05705">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="2.669716"
                                 y3="-0.400866"
                                 z3="0.414274">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="5.124633"
                                 y3="0.13974"
                                 z3="0.322858">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="6.164507"
                                 y3="0.341172"
                                 z3="-0.606854">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="7.441438"
                                 y3="0.664675"
                                 z3="-0.112341">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="5.349467"
                                 y3="0.256696"
                                 z3="1.716968">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="7.712307"
                                 y3="0.792485"
                                 z3="1.267237">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="6.649347"
                                 y3="0.583811"
                                 z3="2.167953">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-2.41455"
                                 y3="-1.730184"
                                 z3="-2.294688">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-2.107857"
                                 y3="-1.401898"
                                 z3="2.020387">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="0.039503"
                                 y3="-1.192126"
                                 z3="-2.514412">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="0.353064"
                                 y3="-0.855827"
                                 z3="1.820792">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-5.400933"
                                 y3="-0.398342"
                                 z3="-2.166925">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-5.068017"
                                 y3="-0.113512"
                                 z3="2.154437">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-6.678044"
                                 y3="1.799203"
                                 z3="-2.217889">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-6.344585"
                                 y3="2.083694"
                                 z3="2.112847">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="2.072561"
                                 y3="-0.677801"
                                 z3="-1.513997">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="5.990357"
                                 y3="0.250122"
                                 z3="-1.681212">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="4.533788"
                                 y3="0.098355"
                                 z3="2.422913">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="8.721035"
                                 y3="1.045387"
                                 z3="1.601519">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="6.826528"
                                 y3="0.675061"
                                 z3="3.244062">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a22" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a5 a23" order="S"/>
                           <bond atomRefs2="a5 a24" order="S"/>
                           <bond atomRefs2="a6 a23" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a38" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a12 a19" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a30" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a31" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a32" order="S"/>
                           <bond atomRefs2="a17 a33" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a34" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a35" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a36" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a21 a37" order="S"/>
                           <bond atomRefs2="a24 a27" order="S"/>
                           <bond atomRefs2="a24 a25" order="S"/>
                           <bond atomRefs2="a25 a26" order="S"/>
                           <bond atomRefs2="a25 a39" order="S"/>
                           <bond atomRefs2="a26 a28" order="S"/>
                           <bond atomRefs2="a27 a29" order="S"/>
                           <bond atomRefs2="a27 a40" order="S"/>
                           <bond atomRefs2="a28 a29" order="S"/>
                           <bond atomRefs2="a28 a41" order="S"/>
                           <bond atomRefs2="a29 a42" order="S"/>
                        </bondArray>
                        <formula concise="C 19 H 13 Cl 1 N 2 O 6 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">419.73109999999974</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C19H13ClN2O6S/c20-13-4-8-17(9-5-13)29(26,27)18-10-6-14(7-11-18)21-19(23)28-16-3-1-2-15(12-16)22(24)25/h1-12,21H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:29,28,27,20,21,16,17,18,19,13,14,25,22,15,26,24,12,11,23,1,9,10,6,7,8,3,4,5,2/E:(4,5)(6,7)(8,9)(10,11)(24,25)(26,27)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,23.1,24.1,25.1,26.1,27.1/rA:42ClSO1O1OO1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;s2;s2;;;;;;s7s8;s2;s2;s11;s11;s9;s13s15;s14s15;s12;s12;s18;s19;s1s20s21;s5s6s9;s5;s24;s10s25;s24;s26;s27s28;s13;s14;s16;s17;s18;s19;s20;s21;s9;s25;s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3013086 0.0365973 0.0351673</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= 21736 NPrTT= 111331 LenC2= 14433 LenP2D= 43660.</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= 332 RedAO= T EigKep= 6.03D-04 NBF= 332</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 332 1.00D-06 EigRej= -1.00D+00 NBFU= 332</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= 287 288 289 289 290 MxSgAt= 42 MxSgA2= 42.</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">-2147.87198173728</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2146.53096115917</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.341020578108</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2139.79526342789</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">6.735697731278</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2148.22002043269</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-8.424757004797</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2148.72964699857</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.509626565880</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2148.75964531187</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.029998313304</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2148.79767023445</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.038024922576</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2148.80211743021</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004447195766</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2148.80374403016</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001626599949</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2148.80396639641</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000222366250</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2148.80430699544</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000340599028</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2148.80429056159</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000016433849</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2148.80455112152</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000260559930</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2148.80458658048</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000035458955</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2148.80460285879</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000016278316</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2148.80460081834</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000002040459</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2148.80460383020</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003011868</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2148.80460343505</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000395157</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2148.80460388307</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000448027</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2148.80460398024</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000097168</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2148.80460399387</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000013625</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2148.80460399428</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000417</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2148.80460399440</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000118</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2148.80460399431</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000095</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">-2148.80460399</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">24</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">2.140556336808e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.036982949684e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.421126082129e+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">Keep J ints in memory in canonical form, NReq=1546673627.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      354494 IEndB=      354494 NGot=  4160749568 MDV=  2632538794</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  2632538794 LenY=  2632428129</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">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  55278 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</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=    42.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     43 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=111111111111111111111111111111111111111111</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= 4160748812 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="9">Keep J ints in memory in canonical form, NReq=1546332063.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 0 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= 600 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 1 NMatS0= 55278 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Symmetry not used in FoFCou.</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="14">There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">126 vectors produced by pass 0 Test12= 2.45D-14 1.00D-09 XBig12= 8.43D+02 1.47D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 126 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">126 vectors produced by pass 1 Test12= 2.45D-14 1.00D-09 XBig12= 6.02D+02 9.63D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">126 vectors produced by pass 2 Test12= 2.45D-14 1.00D-09 XBig12= 2.07D+00 1.69D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">126 vectors produced by pass 3 Test12= 2.45D-14 1.00D-09 XBig12= 3.21D-03 5.16D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">120 vectors produced by pass 4 Test12= 2.45D-14 1.00D-09 XBig12= 8.27D-07 7.85D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">34 vectors produced by pass 5 Test12= 2.45D-14 1.00D-09 XBig12= 1.35D-10 9.85D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 2.45D-14 1.00D-09 XBig12= 2.90D-14 2.42D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 2.49D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 661 with 129 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 302.18 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">446.815 -1.715 194.749 4.365 7.518 264.978</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">668.322 22.948 348.690 35.459 31.710 711.450</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">PT4044.700S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-04-28T20:54:04.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="111">-100.72517 -88.30164 -18.85595 -18.81267 -18.81247 -18.79814 -18.76803 -18.76797 -14.22337 -14.08960 -10.09927 -10.01767 -10.00125 -9.99806 -9.99323 -9.97320 -9.97000 -9.95472 -9.95468 -9.95468 -9.95384 -9.95233 -9.95221 -9.95211 -9.95129 -9.95058 -9.95018 -9.94909 -9.94278 -9.20416 -7.89359 -7.03004 -7.01622 -7.01569 -5.91344 -5.91149 -5.91073 -1.12217 -1.06092 -0.98750 -0.97299 -0.96697 -0.91830 -0.88263 -0.84088 -0.83522 -0.82100 -0.79418 -0.76032 -0.74440 -0.72566 -0.72433 -0.72290 -0.71023 -0.66469 -0.66167 -0.63213 -0.61176 -0.59762 -0.58802 -0.58423 -0.56229 -0.55594 -0.53120 -0.52018 -0.51134 -0.49280 -0.48089 -0.47699 -0.47253 -0.46875 -0.46045 -0.46006 -0.45055 -0.44503 -0.44321 -0.43470 -0.43214 -0.42999 -0.42593 -0.42175 -0.41614 -0.39740 -0.39706 -0.39209 -0.38346 -0.37815 -0.37449 -0.37090 -0.36664 -0.35421 -0.35155 -0.34855 -0.33609 -0.32168 -0.31612 -0.29004 -0.28110 -0.27489 -0.27449 -0.27115 -0.26937 -0.26803 -0.25827 -0.25701 -0.25370 -0.25031 -0.24520 -0.24455 -0.24350 -0.23384</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="221">-0.15044 -0.10272 -0.08728 -0.08430 -0.07591 -0.07554 -0.07426 -0.06158 -0.03827 -0.03504 -0.01336 -0.00445 0.00111 0.01448 0.02885 0.05123 0.05899 0.06580 0.06963 0.07643 0.08828 0.09015 0.11196 0.11227 0.11400 0.11829 0.12544 0.12717 0.13119 0.13410 0.13882 0.14653 0.14715 0.15506 0.17561 0.17839 0.18148 0.18524 0.18959 0.19202 0.20887 0.21564 0.21730 0.22711 0.23488 0.23776 0.24448 0.24687 0.25200 0.25787 0.26517 0.26917 0.27372 0.27915 0.29005 0.29324 0.29845 0.29897 0.30143 0.30502 0.30740 0.30894 0.31527 0.31607 0.32507 0.33049 0.33240 0.33617 0.34038 0.34470 0.35130 0.35712 0.35992 0.36348 0.36640 0.37001 0.37249 0.37395 0.37754 0.38128 0.38362 0.39137 0.39416 0.40349 0.40589 0.40971 0.41572 0.41786 0.43927 0.44315 0.44592 0.44878 0.46052 0.46418 0.47445 0.47713 0.48253 0.49394 0.51012 0.51711 0.52460 0.53260 0.54110 0.55709 0.56363 0.56866 0.57247 0.57633 0.57774 0.58691 0.59063 0.59825 0.59929 0.60425 0.61992 0.62837 0.64087 0.65321 0.66387 0.66545 0.66796 0.67079 0.67999 0.69401 0.69600 0.71298 0.72004 0.72255 0.74524 0.75812 0.76357 0.77009 0.77996 0.78405 0.78604 0.79691 0.80077 0.81147 0.82571 0.83815 0.84828 0.86095 0.87589 0.88218 0.88941 0.90726 0.91068 0.91608 0.93267 0.95044 0.95737 0.96215 0.97126 0.98920 0.99720 1.00746 1.01086 1.01602 1.02917 1.05300 1.08308 1.09603 1.10486 1.14056 1.16181 1.16722 1.19185 1.21088 1.22503 1.28800 1.29803 1.31664 1.35759 1.37236 1.39250 1.41744 1.42156 1.42996 1.48274 1.51591 1.53459 1.67597 1.68790 1.73916 5.05658 5.10544 5.16886 5.85319 5.88530 5.88801 7.45498 8.78109 22.21104 22.23290 22.27111 22.35026 22.47365 22.49798 22.51553 22.51898 22.53041 22.53568 22.58462 22.59774 22.60576 22.64890 22.65209 22.67810 22.72700 22.73032 22.74830 31.32899 31.45411 41.43323 41.43604 41.44062 41.47873 41.49530 41.54272 191.71523 217.68059</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="42">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="42">Cl S O O O O O O N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="42">-0.029983 0.870824 -0.532818 -0.529129 -0.338417 -0.247779 -0.199170 -0.201318 -0.457980 0.022229 -0.095548 -0.062820 -0.211005 -0.229558 0.502818 -0.433133 -0.322133 -0.227959 -0.225935 -0.186309 -0.186570 -0.101325 0.248212 0.432503 -0.538481 0.412722 -0.314255 -0.374638 -0.167443 0.283802 0.279698 0.240201 0.306397 0.286108 0.285815 0.268322 0.268611 0.345733 0.310653 0.313032 0.290935 0.245091</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="29">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="29">Cl S O O O O O O N N C C C C C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="29">-0.029983 0.870824 -0.532818 -0.529129 -0.338417 -0.247779 -0.199170 -0.201318 -0.112246 0.022229 -0.095548 -0.062820 0.072797 0.050140 0.502818 -0.192932 -0.015737 0.058149 0.059880 0.082013 0.082041 -0.101325 0.248212 0.432503 -0.227828 0.412722 -0.001223 -0.083703 0.077648</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-1.23102435e-02 1.26599615e+00 2.51752968e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">4.46814888e+02 -1.71467468e+00 1.94748688e+02 4.36452274e+00 7.51779088e+00 2.64978322e+02</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-0.0018 -0.0015 -0.0010 2.1485 2.3921 5.1176 9.2620 12.1929 26.7111</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="120">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="120">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="120">6.6147 11.6988 26.7088 31.6947 35.8713 46.8498 53.4213 71.6046 73.2267 94.8292 103.4871 123.1754 144.7492 161.0877 166.5375 181.8210 207.0646 229.7180 243.4349 248.9422 262.8832 288.5136 307.5896 322.3332 333.4710 360.8262 396.1725 399.8594 406.4075 411.2058 413.7829 426.6505 431.1816 489.6121 504.8781 517.4863 524.1972 536.1658 554.9012 612.3241 617.9877 641.0718 650.5079 670.0433 672.7119 699.3518 700.6606 706.0900 706.9400 709.1958 730.0560 750.1962 784.3262 814.8588 833.9399 835.3096 838.6452 841.5665 866.8007 873.4662 926.0417 926.1089 947.8471 959.1905 964.7821 973.0319 975.0431 984.5127 989.3043 991.2181 991.9850 1001.9465 1049.0287 1058.7554 1066.3615 1074.5212 1086.3123 1104.7030 1123.3326 1145.4526 1173.9598 1175.8885 1187.1737 1191.9975 1218.3591 1263.4932 1277.9778 1280.8112 1299.6345 1376.8195 1377.5745 1380.4069 1383.3241 1394.1301 1406.8930 1440.8690 1451.2271 1465.6140 1478.3036 1514.6099 1568.8704 1590.9410 1596.6315 1602.2351 1603.6570 1612.8163 1684.0991 3129.9152 3155.0253 3155.4513 3156.9568 3158.8069 3162.8553 3177.4228 3180.1215 3191.7263 3193.3281 3195.5279 3210.2317 3539.5678</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="120">8.1944 9.8729 10.3211 4.8729 6.0866 6.3460 11.3994 8.2838 5.9363 9.8588 9.4885 10.4143 8.7715 6.6336 6.7241 8.7105 14.1736 10.0890 5.4272 9.3027 8.4121 7.6975 6.3897 7.7596 8.0497 6.0634 8.8992 9.1345 6.2914 2.9153 3.0029 9.3355 3.3641 5.3759 4.7878 5.6668 5.2583 3.2904 7.7779 7.1205 7.1413 7.4031 1.8762 8.2976 2.8776 5.4806 2.5529 6.0445 6.3314 4.5466 3.4297 10.1568 14.6868 1.3848 1.3295 3.6897 1.4278 1.4834 1.6532 4.6993 13.5875 1.5407 1.3667 1.3508 1.3947 1.3781 5.4955 6.2394 6.0812 1.4394 4.3076 1.3352 2.7058 2.4697 3.0682 1.8065 1.5342 1.3183 1.3652 3.4799 1.1301 1.3312 1.1317 3.0919 9.1576 2.0764 1.3604 1.2337 1.3583 7.2628 3.3510 6.9935 6.9023 8.2142 4.3287 3.0444 2.1427 2.5455 2.2313 2.2797 6.1418 7.6768 7.9320 6.2236 5.9488 6.7430 9.3803 1.0901 1.0899 1.0898 1.0906 1.0900 1.0954 1.0961 1.0971 1.0937 1.0940 1.0948 1.0954 1.0764</array>
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                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a12 a19" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a30" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a31" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a16 a32" order="S"/>
                  <bond atomRefs2="a17 a33" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a34" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a35" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a36" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a21 a37" order="S"/>
                  <bond atomRefs2="a24 a27" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a25 a39" order="S"/>
                  <bond atomRefs2="a26 a28" order="S"/>
                  <bond atomRefs2="a27 a29" order="S"/>
                  <bond atomRefs2="a27 a40" order="S"/>
                  <bond atomRefs2="a28 a29" order="S"/>
                  <bond atomRefs2="a28 a41" order="S"/>
                  <bond atomRefs2="a29 a42" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">419.73109999999974</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C19H13ClN2O6S/c20-13-4-8-17(9-5-13)29(26,27)18-10-6-14(7-11-18)21-19(23)28-16-3-1-2-15(12-16)22(24)25/h1-12,21H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:29,28,27,20,21,16,17,18,19,13,14,25,22,15,26,24,12,11,23,1,9,10,6,7,8,3,4,5,2/E:(4,5)(6,7)(8,9)(10,11)(24,25)(26,27)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,23.1,24.1,25.1,26.1,27.1/rA:42ClSO1O1OO1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;s2;s2;;;;;;s7s8;s2;s2;s11;s11;s9;s13s15;s14s15;s12;s12;s18;s19;s1s20s21;s5s6s9;s5;s24;s10s25;s24;s26;s27s28;s13;s14;s16;s17;s18;s19;s20;s21;s9;s25;s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
