<?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-KIMIK2073</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000177861</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">14-Sep-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Cl"
                        id="a1"
                        x3="5.3421"
                        y3="3.3232"
                        z3="-0.1724"/>
                  <atom elementType="S"
                        id="a2"
                        x3="1.3309"
                        y3="-1.9133"
                        z3="1.8181"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-1.3070"
                        y3="-0.8069"
                        z3="-2.1748"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-1.1349"
                        y3="-1.0828"
                        z3="2.0784"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-2.4610"
                        y3="-0.3672"
                        z3="-0.2294"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-0.2937"
                        y3="-1.3009"
                        z3="-0.1265"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-3.6421"
                        y3="0.1601"
                        z3="-0.8762"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-4.9018"
                        y3="-0.1513"
                        z3="-0.0611"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-3.5045"
                        y3="1.6646"
                        z3="-1.1330"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-4.9871"
                        y3="0.6749"
                        z3="1.2224"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-3.5920"
                        y3="2.4877"
                        z3="0.1522"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-4.8589"
                        y3="2.1687"
                        z3="0.9401"/>
                  <atom elementType="C"
                        id="a13"
                        x3="0.8994"
                        y3="-1.8527"
                        z3="-0.7861"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.0938"
                        y3="-1.7409"
                        z3="0.1753"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-1.3565"
                        y3="-0.8217"
                        z3="-0.9419"/>
                  <atom elementType="C"
                        id="a16"
                        x3="0.6488"
                        y3="-3.3112"
                        z3="-1.2034"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-0.2528"
                        y3="-1.3594"
                        z3="1.2787"/>
                  <atom elementType="C"
                        id="a18"
                        x3="2.9118"
                        y3="-0.4663"
                        z3="0.0868"/>
                  <atom elementType="C"
                        id="a19"
                        x3="4.2714"
                        y3="-0.4891"
                        z3="0.3940"/>
                  <atom elementType="C"
                        id="a20"
                        x3="2.3023"
                        y3="0.7263"
                        z3="-0.3004"/>
                  <atom elementType="C"
                        id="a21"
                        x3="5.0232"
                        y3="0.6830"
                        z3="0.3138"/>
                  <atom elementType="C"
                        id="a22"
                        x3="3.0541"
                        y3="1.8985"
                        z3="-0.3808"/>
                  <atom elementType="C"
                        id="a23"
                        x3="4.4146"
                        y3="1.8769"
                        z3="-0.0738"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-3.7355"
                        y3="-0.3429"
                        z3="-1.8467"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-4.9382"
                        y3="-1.2181"
                        z3="0.1908"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-5.7859"
                        y3="0.0609"
                        z3="-0.6758"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-4.3069"
                        y3="1.9843"
                        z3="-1.8101"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-2.5573"
                        y3="1.8842"
                        z3="-1.6399"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-4.2027"
                        y3="0.3648"
                        z3="1.9228"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-5.9445"
                        y3="0.4784"
                        z3="1.7185"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-3.5726"
                        y3="3.5553"
                        z3="-0.0947"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-2.7126"
                        y3="2.2915"
                        z3="0.7776"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-5.7348"
                        y3="2.5085"
                        z3="0.3738"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-4.8555"
                        y3="2.7238"
                        z3="1.8849"/>
                  <atom elementType="H"
                        id="a35"
                        x3="1.0895"
                        y3="-1.2981"
                        z3="-1.7139"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-2.4100"
                        y3="-0.3248"
                        z3="0.7819"/>
                  <atom elementType="H"
                        id="a37"
                        x3="2.7749"
                        y3="-2.5855"
                        z3="0.0135"/>
                  <atom elementType="H"
                        id="a38"
                        x3="0.4120"
                        y3="-3.9475"
                        z3="-0.3440"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-0.1947"
                        y3="-3.3784"
                        z3="-1.8988"/>
                  <atom elementType="H"
                        id="a40"
                        x3="1.5290"
                        y3="-3.7268"
                        z3="-1.7050"/>
                  <atom elementType="H"
                        id="a41"
                        x3="4.7577"
                        y3="-1.4120"
                        z3="0.6986"/>
                  <atom elementType="H"
                        id="a42"
                        x3="1.2465"
                        y3="0.7908"
                        z3="-0.5383"/>
                  <atom elementType="H"
                        id="a43"
                        x3="6.0823"
                        y3="0.6514"
                        z3="0.5565"/>
                  <atom elementType="H"
                        id="a44"
                        x3="2.5663"
                        y3="2.8222"
                        z3="-0.6818"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a23" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a2 a17" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a4 a17" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a5 a36" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a24" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a26" order="S"/>
                  <bond atomRefs2="a8 a25" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a27" order="S"/>
                  <bond atomRefs2="a9 a28" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a29" order="S"/>
                  <bond atomRefs2="a10 a30" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a32" order="S"/>
                  <bond atomRefs2="a11 a31" order="S"/>
                  <bond atomRefs2="a12 a33" order="S"/>
                  <bond atomRefs2="a12 a34" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a35" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a37" order="S"/>
                  <bond atomRefs2="a16 a39" order="S"/>
                  <bond atomRefs2="a16 a38" order="S"/>
                  <bond atomRefs2="a16 a40" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a41" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a42" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a43" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a22 a44" order="S"/>
               </bondArray>
               <formula concise="C 17 H 21 Cl 1 N 2 O 2 S 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">331.71209999999974</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/C17H21ClN2O2S/c1-11-15(12-7-9-13(18)10-8-12)23-17(22)20(11)16(21)19-14-5-3-2-4-6-14/h7-11,14-15,19H,2-6H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,12,10,11,8,9,19,20,21,22,13,18,23,7,14,15,17,1,5,6,3,4,2/E:(3,4)(5,6)(7,8)(9,10)/CRV:7.3,8.3,9.3,10.3,12.3,13.3,16.3,17.3,21.1,22.1/rA:44ClSO1O1NNCCCCCCCCC3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s7;s7;s8;s9;s10s11;s6;s2s13;s3s5s6;s13;s2s4s6;s14;s18;s18;s19;s20;s1s21s22;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s5;s14;s16;s16;s16;s19;s20;s21;s22;/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-4882.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=000177861.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</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">000177861</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="44">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="44">35 32 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="44">34.9688527 31.9720718 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="44">3 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="44">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="46">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="46">1 2 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 13 14 14 16 16 16 18 18 19 19 20 20 21 21 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="46">23 14 17 15 17 7 15 36 13 15 17 8 9 24 10 25 26 11 27 28 12 29 30 12 31 32 33 34 14 16 35 18 37 38 39 40 19 20 21 41 22 42 23 43 23 44</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="46">1.721 1.8195 1.7623 1.234 1.2223 1.4462 1.3907 1.0135 1.4707 1.4227 1.407 1.5324 1.5324 1.0971 1.5288 1.0967 1.0975 1.5287 1.0975 1.0965 1.5256 1.0964 1.0961 1.5256 1.0959 1.0968 1.097 1.0958 1.5373 1.5376 1.0975 1.5171 1.097 1.0952 1.0953 1.095 1.3941 1.3942 1.3948 1.0867 1.3949 1.0842 1.395 1.087 1.3949 1.0871</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="46">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="85">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="85">14 7 7 15 13 13 15 5 5 5 8 8 9 7 7 7 10 10 25 7 7 7 11 11 27 8 8 8 12 12 29 9 9 9 12 12 31 10 10 10 11 11 33 6 6 6 14 14 16 2 2 2 13 13 18 3 3 5 13 13 13 38 38 39 2 2 4 14 14 19 18 18 21 18 18 22 19 19 23 20 20 23 1 1 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="85">2 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="85">17 15 36 36 15 17 17 8 9 24 9 24 24 10 25 26 25 26 26 11 27 28 27 28 28 12 29 30 29 30 30 12 31 32 31 32 32 11 33 34 33 34 34 14 16 35 16 35 35 13 18 37 18 37 37 5 6 6 38 39 40 39 40 40 4 6 6 19 20 20 21 41 41 22 42 42 23 43 43 23 44 44 21 22 22</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="85">94.0521 122.5913 118.1731 119.0077 118.3819 114.1249 127.4537 111.0624 111.0747 107.3377 111.251 107.9017 108.0309 112.4956 110.3112 108.9654 109.3288 108.7103 106.8565 112.4943 108.8881 110.5881 108.6621 109.2846 106.739 111.6606 110.0939 109.3809 109.5745 109.4321 106.564 111.6619 109.5174 109.7047 109.556 109.5075 106.7695 111.7199 109.3734 109.6771 109.3706 109.6805 106.8975 108.8152 110.2058 109.2722 111.4282 110.9373 106.1488 103.4142 110.9993 108.696 116.3295 109.5206 107.6667 122.6706 123.1415 114.1878 111.9237 110.857 110.6909 107.2204 108.224 107.7537 121.2902 110.1736 128.536 119.9514 119.9451 120.1034 119.9514 120.8022 119.2463 119.9496 122.5177 117.5299 120.0014 119.2024 120.7962 119.9991 119.2197 120.7811 120.0027 120.0022 119.9951</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="85">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="131">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="131">17 17 17 14 14 15 15 15 36 36 36 7 7 36 36 15 15 15 17 17 17 13 13 17 17 13 13 15 15 5 5 5 9 9 9 24 24 24 5 5 5 8 8 8 24 24 24 7 7 7 25 25 25 26 26 26 7 7 7 27 27 27 28 28 28 8 8 8 29 29 29 30 30 30 9 9 9 31 31 31 32 32 32 6 6 6 16 16 16 35 35 35 6 6 6 14 14 14 35 35 35 2 2 13 13 37 37 14 14 20 20 14 14 19 19 18 18 41 41 18 18 42 42 19 19 43 43 20 20 44 44</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="131">2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="131">14 14 14 17 17 7 7 7 7 7 7 15 15 15 15 13 13 13 13 13 13 15 15 15 15 17 17 17 17 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="131">13 18 37 4 6 8 9 24 8 9 24 3 6 3 6 14 16 35 14 16 35 3 5 3 5 2 4 2 4 10 25 26 10 25 26 10 25 26 11 27 28 11 27 28 11 27 28 12 29 30 12 29 30 12 29 30 12 31 32 12 31 32 12 31 32 11 33 34 11 33 34 11 33 34 10 33 34 10 33 34 10 33 34 2 18 37 2 18 37 2 18 37 38 39 40 38 39 40 38 39 40 19 20 19 20 19 20 21 41 21 41 22 42 22 42 23 43 23 43 23 44 23 44 1 22 1 22 1 21 1 21</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="131">-24.4722 100.9752 -140.7908 -168.4476 11.3949 147.809 -87.8127 30.0795 -37.734 86.6442 -155.4635 -0.0011 179.9139 -174.4138 5.5013 156.0387 -81.504 34.7692 -26.0771 96.3802 -147.3466 -2.4358 177.6496 179.9969 0.0823 6.8198 -173.3522 -175.5252 4.3028 71.724 -50.639 -167.649 -52.5542 -174.9173 68.0727 -170.8898 66.7472 -50.2628 -71.7128 167.7746 50.7937 52.5585 -67.9541 175.065 170.8163 50.3037 -66.6773 53.7533 -68.1942 175.0306 176.6691 54.7217 -62.0535 -67.0203 171.0323 54.2571 -53.7607 -175.288 67.8335 66.882 -54.6453 -171.5238 -176.9988 61.4739 -55.4046 -54.3269 66.9066 -176.1598 67.9192 -170.8472 -53.9136 -175.5745 -54.341 62.5926 54.3326 -66.9025 176.1635 175.8376 54.6024 -62.3316 -67.3756 171.3893 54.4553 31.5847 -90.3583 147.3181 -90.1313 147.9257 25.6022 151.83 29.887 -92.4366 -59.7715 59.8884 179.4069 61.1344 -179.2057 -59.6872 -177.9823 -58.3224 61.1961 92.09 -87.8481 -150.0566 30.0054 -26.7654 153.2965 -179.9422 -0.0382 -0.0042 179.8998 179.9503 0.569 0.0123 -179.369 -0.0106 179.9725 -179.916 0.067 -0.0056 -179.8619 179.4061 -0.4502 179.9853 0.0172 0.0025 -179.9656 -179.9772 -0.0091 -0.1231 179.8449</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="131">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">264</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">264</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">44</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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= 17766 NPrTT= 88115 LenC2= 14895 LenP2D= 45697.</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= 288 RedAO= T EigKep= 6.75D-04 NBF= 288</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288</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 11 out of a maximum of 264</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="126">0.00165 0.00271 0.00536 0.00552 0.00565 0.00667 0.01032 0.01138 0.01195 0.01363 0.01538 0.01660 0.01910 0.02047 0.02149 0.02155 0.02156 0.02156 0.02158 0.02159 0.02162 0.02179 0.02796 0.03625 0.03833 0.03893 0.04115 0.04187 0.04365 0.04596 0.04787 0.04865 0.04886 0.04923 0.05291 0.05468 0.05514 0.05587 0.05644 0.05665 0.05720 0.06261 0.06425 0.06718 0.07941 0.08135 0.08138 0.08175 0.08226 0.08263 0.08356 0.08798 0.12068 0.12101 0.12808 0.13464 0.14326 0.15472 0.15620 0.15983 0.16000 0.16004 0.16007 0.16025 0.16045 0.16178 0.17009 0.17496 0.17769 0.21195 0.21871 0.22155 0.22505 0.23431 0.23696 0.24769 0.24866 0.25000 0.25207 0.25415 0.26557 0.27243 0.28042 0.28197 0.28303 0.29067 0.29652 0.29693 0.30259 0.31111 0.31663 0.33948 0.33968 0.33983 0.34014 0.34025 0.34042 0.34051 0.34066 0.34105 0.34128 0.34134 0.34169 0.34198 0.34234 0.34259 0.34850 0.34904 0.35155 0.35187 0.35434 0.35911 0.38477 0.39177 0.41437 0.42255 0.42570 0.45339 0.46049 0.46529 0.46540 0.46808 0.49321 0.66432 0.79601 0.95156</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.37978208D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00080046 0.00000033</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000016 0.00000003</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="262">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131</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">0.000190 0.000017 0.003844 0.000801</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.895065e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="46">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="46">1 2 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 13 14 14 16 16 16 18 18 19 19 20 20 21 21 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="46">23 14 17 15 17 7 15 36 13 15 17 8 9 24 10 25 26 11 27 28 12 29 30 12 31 32 33 34 14 16 35 18 37 38 39 40 19 20 21 41 22 42 23 43 23 44</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="46">1.8223 1.9329 1.8534 1.2674 1.2598 1.4826 1.366 1.0307 1.4937 1.461 1.3964 1.5485 1.5544 1.1053 1.5502 1.1067 1.1081 1.5471 1.1092 1.106 1.5482 1.1101 1.1067 1.5483 1.1068 1.1093 1.11 1.1069 1.5562 1.5417 1.1028 1.514 1.1017 1.105 1.1027 1.1051 1.4182 1.4198 1.4121 1.0967 1.4104 1.095 1.4075 1.0936 1.409 1.0937</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="46">-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0002|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="85">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="85">14 7 7 15 13 13 15 5 5 5 8 8 9 7 7 7 10 10 25 7 7 7 11 11 27 8 8 8 12 12 29 9 9 9 12 12 31 10 10 10 11 11 33 6 6 6 14 14 16 2 2 2 13 13 18 3 3 5 13 13 13 38 38 39 2 2 4 14 14 19 18 18 21 18 18 22 19 19 23 20 20 23 1 1 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="85">2 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="85">17 15 36 36 15 17 17 8 9 24 9 24 24 10 25 26 25 26 26 11 27 28 27 28 28 12 29 30 29 30 30 12 31 32 31 32 32 11 33 34 33 34 34 14 16 35 16 35 35 13 18 37 18 37 37 5 6 6 38 39 40 39 40 40 4 6 6 19 20 20 21 41 41 22 42 42 23 43 43 23 44 44 21 22 22</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="85">90.8073 121.1607 120.7139 118.09 117.1913 117.0878 125.5562 109.6494 111.2346 106.3798 110.9143 109.9115 108.6407 112.7296 109.7323 107.5635 110.7725 108.7699 107.056 112.1569 107.8953 109.0877 109.4066 111.1678 106.9382 111.2541 110.4167 109.4189 109.3236 110.2898 106.0059 111.2363 109.8056 109.5036 110.2529 109.3075 106.6216 111.2797 109.1234 110.0951 109.1261 110.232 106.8712 107.6753 110.4908 106.9874 112.4659 109.9834 109.0873 104.1817 111.6582 104.5266 116.4158 109.0416 110.2254 125.7147 118.8415 115.4432 111.1954 109.8874 110.0747 109.1103 108.6476 107.8499 122.9389 110.3744 126.6823 119.4319 121.9394 118.6286 121.244 119.7791 118.9769 120.9252 120.2059 118.8689 118.57 120.9223 120.5074 118.8888 120.7446 120.3666 119.1267 119.1299 121.7431</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="85">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="130">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="130">17 17 17 14 14 15 15 15 36 36 36 7 7 36 36 15 15 15 17 17 17 13 13 17 17 13 13 15 15 5 5 5 9 9 9 24 24 24 5 5 5 8 8 8 24 24 24 7 7 7 25 25 25 26 26 26 7 7 7 27 27 27 28 28 28 8 8 8 29 29 29 30 30 30 9 9 9 31 31 31 32 32 32 6 6 6 16 16 16 35 35 35 6 6 6 14 14 14 35 35 35 2 2 13 13 37 37 14 14 20 20 14 14 19 19 18 18 41 41 18 18 42 42 19 19 43 43 20 20 44</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="130">2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="130">14 14 14 17 17 7 7 7 7 7 7 15 15 15 15 13 13 13 13 13 13 15 15 15 15 17 17 17 17 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="130">13 18 37 4 6 8 9 24 8 9 24 3 6 3 6 14 16 35 14 16 35 3 5 3 5 2 4 2 4 10 25 26 10 25 26 10 25 26 11 27 28 11 27 28 11 27 28 12 29 30 12 29 30 12 29 30 12 31 32 12 31 32 12 31 32 11 33 34 11 33 34 11 33 34 10 33 34 10 33 34 10 33 34 2 18 37 2 18 37 2 18 37 38 39 40 38 39 40 38 39 40 19 20 19 20 19 20 21 41 21 41 22 42 22 42 23 43 23 43 23 44 23 44 1 22 1 22 1 21 1</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="130">-24.0434 102.403 -138.4432 -169.4862 9.8 149.2749 -87.6735 30.467 -32.9338 90.1178 -151.7417 -2.0909 178.1741 -179.9385 0.3265 155.9931 -80.8288 37.8033 -28.4085 94.7696 -146.5983 -8.0405 171.7139 176.7773 -3.4683 9.0243 -171.7227 -175.7891 3.4639 70.3593 -53.6114 -169.7389 -52.8813 -176.852 67.0205 -173.0372 62.9921 -53.1355 -68.9337 170.5028 54.673 53.3894 -67.1741 176.9961 174.2989 53.7354 -62.0944 54.0357 -67.5407 176.152 177.4305 55.8541 -60.4532 -65.1678 173.2558 56.9485 -55.2333 -177.5557 65.6945 64.451 -57.8714 -174.6212 -177.6669 60.0107 -56.7391 -54.9238 65.5541 -177.4492 67.2875 -172.2347 -55.238 -176.5341 -56.0562 60.9405 55.7353 -64.741 178.1818 177.7987 57.3224 -59.7548 -65.3075 174.2162 57.139 32.1357 -91.2711 143.2916 -89.8257 146.7675 21.3302 148.3776 24.9708 -100.4665 -64.3261 56.5838 175.2201 56.024 176.9338 -64.4298 178.3286 -60.7616 57.8747 98.3377 -81.749 -142.2164 37.6969 -17.3792 162.5341 -179.9697 -0.0049 0.1141 -179.9211 -179.8903 0.1318 0.0237 -179.9543 -0.109 -179.8974 179.9259 0.1375 -0.1616 179.829 179.8166 -0.1927 -179.8435 -0.0346 -0.0542 179.7547 179.9772 0.1683 -0.0135</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="130">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Cl"
                                 id="a1"
                                 x3="5.3421"
                                 y3="3.3232"
                                 z3="-0.1724">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="1.3309"
                                 y3="-1.9133"
                                 z3="1.8181">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-1.3070"
                                 y3="-0.8069"
                                 z3="-2.1748">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-1.1349"
                                 y3="-1.0828"
                                 z3="2.0784">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-2.4610"
                                 y3="-0.3672"
                                 z3="-0.2294">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-0.2937"
                                 y3="-1.3009"
                                 z3="-0.1265">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-3.6421"
                                 y3="0.1601"
                                 z3="-0.8762">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-4.9018"
                                 y3="-0.1513"
                                 z3="-0.0611">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-3.5045"
                                 y3="1.6646"
                                 z3="-1.1330">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-4.9871"
                                 y3="0.6749"
                                 z3="1.2224">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.5920"
                                 y3="2.4877"
                                 z3="0.1522">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-4.8589"
                                 y3="2.1687"
                                 z3="0.9401">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.8994"
                                 y3="-1.8527"
                                 z3="-0.7861">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.0938"
                                 y3="-1.7409"
                                 z3="0.1753">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-1.3565"
                                 y3="-0.8217"
                                 z3="-0.9419">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="0.6488"
                                 y3="-3.3112"
                                 z3="-1.2034">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-0.2528"
                                 y3="-1.3594"
                                 z3="1.2787">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="2.9118"
                                 y3="-0.4663"
                                 z3="0.0868">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="4.2714"
                                 y3="-0.4891"
                                 z3="0.3940">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="2.3023"
                                 y3="0.7263"
                                 z3="-0.3004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="5.0232"
                                 y3="0.6830"
                                 z3="0.3138">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="3.0541"
                                 y3="1.8985"
                                 z3="-0.3808">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="4.4146"
                                 y3="1.8769"
                                 z3="-0.0738">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.7355"
                                 y3="-0.3429"
                                 z3="-1.8467">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-4.9382"
                                 y3="-1.2181"
                                 z3="0.1908">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-5.7859"
                                 y3="0.0609"
                                 z3="-0.6758">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-4.3069"
                                 y3="1.9843"
                                 z3="-1.8101">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-2.5573"
                                 y3="1.8842"
                                 z3="-1.6399">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-4.2027"
                                 y3="0.3648"
                                 z3="1.9228">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-5.9445"
                                 y3="0.4784"
                                 z3="1.7185">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-3.5726"
                                 y3="3.5553"
                                 z3="-0.0947">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-2.7126"
                                 y3="2.2915"
                                 z3="0.7776">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-5.7348"
                                 y3="2.5085"
                                 z3="0.3738">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-4.8555"
                                 y3="2.7238"
                                 z3="1.8849">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="1.0895"
                                 y3="-1.2981"
                                 z3="-1.7139">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-2.4100"
                                 y3="-0.3248"
                                 z3="0.7819">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="2.7749"
                                 y3="-2.5855"
                                 z3="0.0135">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="0.4120"
                                 y3="-3.9475"
                                 z3="-0.3440">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-0.1947"
                                 y3="-3.3784"
                                 z3="-1.8988">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="1.5290"
                                 y3="-3.7268"
                                 z3="-1.7050">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="4.7577"
                                 y3="-1.4120"
                                 z3="0.6986">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="1.2465"
                                 y3="0.7908"
                                 z3="-0.5383">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="6.0823"
                                 y3="0.6514"
                                 z3="0.5565">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="2.5663"
                                 y3="2.8222"
                                 z3="-0.6818">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a23" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a17" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a5 a36" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a24" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a9 a28" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a29" order="S"/>
                           <bond atomRefs2="a10 a30" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a32" order="S"/>
                           <bond atomRefs2="a11 a31" order="S"/>
                           <bond atomRefs2="a12 a33" order="S"/>
                           <bond atomRefs2="a12 a34" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a35" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a37" order="S"/>
                           <bond atomRefs2="a16 a39" order="S"/>
                           <bond atomRefs2="a16 a38" order="S"/>
                           <bond atomRefs2="a16 a40" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a41" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a42" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a43" order="S"/>
                           <bond atomRefs2="a22 a23" order="S"/>
                           <bond atomRefs2="a22 a44" order="S"/>
                        </bondArray>
                        <formula concise="C 17 H 21 Cl 1 N 2 O 2 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">331.71209999999974</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C17H21ClN2O2S/c1-11-15(12-7-9-13(18)10-8-12)23-17(22)20(11)16(21)19-14-5-3-2-4-6-14/h7-11,14-15,19H,2-6H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,12,10,11,8,9,19,20,21,22,13,18,23,7,14,15,17,1,5,6,3,4,2/E:(3,4)(5,6)(7,8)(9,10)/CRV:7.3,8.3,9.3,10.3,12.3,13.3,16.3,17.3,21.1,22.1/rA:44ClSO1O1NNCCCCCCCCC3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s7;s7;s8;s9;s10s11;s6;s2s13;s3s5s6;s13;s2s4s6;s14;s18;s18;s19;s20;s1s21s22;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s5;s14;s16;s16;s16;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="990">0.000000 6.890047 0.000000 8.079472 4.911811 0.000000 8.150489 2.614891 4.265612 0.000000 8.631956 4.578339 2.304264 2.756187 0.000000 7.290175 2.606881 2.338022 2.369972 2.362112 0.000000 9.550727 6.024033 2.841504 4.069461 1.446165 3.729391 0.000000 10.817672 6.744078 4.221389 4.431105 2.456103 4.749783 1.532384 0.000000 9.051853 6.700108 3.467372 4.845235 2.456338 4.485139 1.532449 2.529607 0.000000 10.754131 6.853522 5.223010 4.319918 3.094330 5.267952 2.545224 1.528808 2.953899 0.000000 8.978951 6.810211 4.635789 4.743001 3.094387 5.030899 2.545160 2.953878 1.528689 2.525446 0.000000 10.326225 7.466407 5.583260 5.073081 3.680821 5.832393 2.968842 2.527181 2.527105 1.525637 1.525642 0.000000 6.848661 2.640402 2.808983 3.596732 3.716035 1.470729 4.968370 6.088868 5.646776 6.713696 6.316024 7.232527 0.000000 6.026397 1.819486 4.238014 3.805179 4.774624 2.446393 6.133515 7.177822 6.682069 7.554578 7.085895 8.013110 1.537329 0.000000 7.914769 4.003912 1.233982 3.039653 1.390736 1.422692 2.488416 3.714081 3.291217 4.483889 4.140851 4.975060 2.485220 3.741341 0.000000 8.191782 3.398359 3.322693 4.349433 4.391659 2.467656 5.528906 6.488372 6.481778 7.316889 7.310901 8.059693 1.537583 2.540606 3.207370 0.000000 7.438773 1.762346 3.652842 1.222345 2.852188 1.407012 4.294162 4.986760 5.053160 5.153168 5.217225 5.811910 2.415431 2.620986 2.537388 3.283782 0.000000 4.509307 2.755078 4.798866 4.552178 5.383009 3.319229 6.653822 7.821345 6.870047 8.061299 7.143515 8.249553 2.594959 1.517090 4.404874 3.857362 3.497563 0.000000 4.000105 3.564119 6.149657 5.693660 6.762300 4.665842 8.041042 9.190692 8.211868 9.368082 8.411472 9.524941 3.823928 2.521265 5.793834 4.862013 4.691322 1.394060 0.000000 4.000082 3.521242 4.346392 4.554764 4.887720 3.298332 5.999002 7.261302 5.940754 7.446940 6.168480 7.409598 2.975781 2.521277 4.024257 4.455432 3.656807 1.394170 2.415935 0.000000 2.703469 4.757812 6.963071 6.644852 7.577020 5.692025 8.762246 9.967057 8.705081 10.051454 8.803677 10.012765 4.964401 3.804715 6.673940 6.114810 5.739216 2.414628 1.394795 2.789698 0.000000 2.703358 4.725928 5.436618 5.699433 5.964281 4.637736 6.935889 8.221936 6.605736 8.290256 6.693421 8.027039 4.344940 3.804820 5.212266 5.796819 4.929852 2.414783 2.789761 1.394891 2.416043 0.000000 1.720977 5.239667 6.659857 6.647461 7.234229 5.680606 8.276573 9.534625 7.992441 9.566447 8.033044 9.333324 5.174352 4.305420 6.429746 6.509503 5.838452 2.788330 2.416050 2.415997 1.395000 1.394875 0.000000 9.932089 6.447118 2.494105 4.766234 2.059272 3.965204 1.097088 2.141339 2.143078 3.467246 3.468211 3.916174 4.988654 6.326423 2.589894 5.333547 4.788590 6.923890 8.315802 6.323706 9.079375 7.298726 8.631038 0.000000 11.244549 6.514063 4.353247 4.248109 2.652757 4.656062 2.172050 1.096741 3.481078 2.156395 3.942930 3.469604 5.952699 7.051424 3.777396 6.126943 4.812117 7.886604 9.240642 7.513109 10.141933 8.597487 9.855146 2.522671 0.000000 11.607256 7.795245 4.802148 5.524986 3.381938 5.685111 2.155430 1.097505 2.825893 2.149009 3.374632 2.813056 6.954658 8.127763 4.524309 7.283872 6.037592 8.746970 10.128981 8.124202 10.872118 9.033792 10.378365 2.395454 1.762224 0.000000 9.878153 7.754993 4.113782 5.881251 3.381643 5.452781 2.154492 2.823773 1.097505 3.372426 2.148282 2.811104 6.548031 7.667326 4.163204 7.278006 6.095633 7.855781 9.195814 6.895164 9.656868 7.498972 8.893303 2.396601 3.828512 2.678347 0.000000 8.162401 6.441806 3.015193 4.965085 2.658493 4.190361 2.175442 3.483181 1.096522 3.944502 2.155560 3.469107 5.161605 6.170011 3.041549 6.120604 4.934560 6.198177 7.510023 5.172108 7.919836 5.750943 7.145636 2.528022 4.317918 3.831158 1.760707 0.000000 10.210054 5.985101 5.152503 3.395755 2.863793 4.717464 2.861918 2.165862 3.393358 1.096360 2.831022 2.156468 6.187638 6.865394 4.208936 6.842745 4.357688 7.394439 8.653135 6.883918 9.370558 7.766592 8.973891 3.863709 2.458934 3.058038 4.070403 4.208176 0.000000 11.792189 7.659086 6.190007 5.069431 4.079721 6.204956 3.483508 2.156553 3.935953 1.096058 3.467685 2.154425 7.651537 8.480626 5.460562 8.146789 5.997198 9.054775 10.346737 8.493946 11.059181 9.348719 10.605616 4.273741 2.494919 2.435597 4.171389 4.972751 1.757416 0.000000 8.918059 7.590040 5.337466 5.672452 4.079192 5.859597 3.484674 3.937866 2.158113 3.468756 1.095950 2.155931 7.051474 7.760846 4.978652 8.136231 6.087822 7.632408 8.838797 6.523803 9.072197 6.836665 8.161668 4.276915 4.973100 4.176985 2.439228 2.492198 3.827091 4.287297 0.000000 8.175885 5.925612 4.504715 3.945519 2.854126 4.424230 2.853400 3.385748 2.161134 2.825702 1.096797 2.155943 5.715426 6.302737 3.806271 6.827417 4.430665 6.302106 7.526961 5.362943 7.914858 5.895012 7.189837 3.856597 4.197013 4.066094 3.054890 2.456485 2.691478 3.823323 1.760028 0.000000 11.120242 8.459458 6.090374 6.079653 4.399008 6.660886 3.384801 2.820915 2.820789 2.154360 2.154328 1.096978 8.023593 8.909758 5.656042 8.781049 6.769920 9.148524 10.445576 8.259889 10.911948 8.842301 10.178879 4.130170 3.815181 2.663647 2.661410 3.813298 3.056498 2.444074 2.447528 3.056769 0.000000 10.420308 7.731669 6.445065 5.326397 4.445017 6.407336 3.958355 3.472069 3.472006 2.157363 2.157412 1.095808 7.822881 8.434990 5.727510 8.732476 6.182625 8.587249 9.790087 7.745944 10.208914 8.268996 9.512544 4.958214 4.291316 3.809707 3.807998 4.290789 2.447951 2.501086 2.501208 2.450514 1.761518 0.000000 6.466625 3.593295 2.489361 4.401801 3.959339 2.105490 5.021566 6.320014 5.497260 7.031334 6.303257 7.378745 1.097512 2.184895 2.608804 2.123063 3.280424 2.693546 3.901565 2.750829 4.848744 3.981841 4.881275 4.920434 6.321981 7.084889 6.317004 4.840626 6.633114 8.025863 6.921884 5.792130 8.088249 8.029325 0.000000 8.620536 4.194207 3.192351 1.970116 1.013472 2.501337 2.121908 2.636251 2.970267 2.799086 3.115093 3.498526 3.968026 4.759991 2.080447 4.713413 2.443506 5.368868 6.694667 4.947924 7.515799 6.012597 7.221833 2.943946 2.745757 3.697344 3.955836 3.281234 2.234049 3.743667 4.144302 2.633745 4.387303 4.060916 4.407134 0.000000 6.444983 2.406984 4.961248 4.669952 5.691617 3.329580 7.036176 8.053733 7.668682 8.505310 8.142113 9.040791 2.166531 1.097008 4.592629 2.554953 3.503002 2.124882 2.603687 3.360045 3.978458 4.509954 4.754919 7.132665 7.835377 8.986983 8.623252 7.151525 7.812592 9.398002 8.832434 7.381168 9.924397 9.482289 2.735303 5.708274 0.000000 8.786263 3.107575 4.021213 4.058008 4.591929 2.747692 5.795804 6.536638 6.888916 7.278082 7.595395 8.175525 2.195723 2.822624 3.640838 1.095226 3.126240 4.307359 5.234515 5.041780 6.567907 6.415432 7.072302 5.696754 6.029948 7.388594 7.720344 6.671194 6.710422 8.015459 8.498894 7.067265 8.943060 8.787536 3.058587 4.728138 2.750663 0.000000 8.862734 4.276601 2.815315 4.687417 4.121934 2.732555 5.044924 5.995674 6.080549 7.009866 7.082329 7.783600 2.182411 3.495787 2.966842 1.095258 3.765135 4.698221 5.792326 5.063443 6.972593 6.380023 7.224573 4.664144 5.615525 6.677277 6.758447 5.774415 6.684328 7.811528 7.920933 6.756530 8.397203 8.560157 2.451735 4.627978 3.619959 1.763339 0.000000 8.160337 3.967400 4.097490 5.329279 5.420739 3.420364 6.521900 7.539350 7.398007 8.390721 8.264009 9.086184 2.180143 2.792548 4.165098 1.095024 4.204980 3.969073 4.733842 4.732969 5.977568 5.976909 6.510680 6.259858 7.191127 8.301427 8.166115 6.941571 7.921774 9.233486 9.035949 7.770097 9.796079 9.760095 2.468162 5.768362 2.409995 1.774463 1.769204 0.000000 4.849978 3.639717 6.738187 6.060937 7.352715 5.119548 8.689542 9.771000 9.004675 9.979511 9.231668 10.264440 4.157527 2.734663 6.357919 4.909952 5.044244 2.162405 1.086744 3.405777 2.146529 3.876437 3.395759 8.930620 9.711124 10.734333 9.999770 8.357197 9.216531 10.915626 9.731253 8.338317 11.205729 10.532130 4.391904 7.250163 2.403739 5.138179 5.927856 4.643285 0.000000 4.829169 3.587743 3.427994 4.003569 3.896401 2.630020 4.940685 6.238338 4.867155 6.478523 5.173716 6.431188 2.677681 2.763448 3.088472 4.198334 3.189475 2.178136 3.414286 1.084191 3.873133 2.125846 3.381158 5.274231 6.543530 7.071514 5.820839 4.108277 5.994353 7.543290 5.573416 4.433753 7.247135 6.844179 2.402121 4.044439 3.746984 4.815146 4.616302 4.674367 4.325595 0.000000 2.866654 5.544828 8.011766 7.577045 8.639627 6.703084 9.841644 11.030694 9.787120 11.089436 9.855330 11.052566 5.910630 4.666535 7.729875 6.951429 6.685685 3.394399 2.146277 3.876634 1.087012 3.406433 2.163412 10.156436 11.183925 11.946607 10.738384 8.999259 10.379313 12.084043 10.103157 8.949250 11.963530 11.211376 5.820938 8.551195 4.659535 7.356160 7.852930 6.709363 2.456090 4.960139 0.000000 2.866279 5.495514 5.513789 6.047033 5.970819 5.048555 6.757869 8.062226 6.196631 8.080268 6.223512 7.628317 4.964285 4.666879 5.360412 6.447284 5.410791 3.394753 3.876780 2.146616 3.406428 1.087093 2.163208 7.147554 8.567554 8.796821 7.015413 5.296138 7.657814 9.148145 6.210331 5.502570 8.373826 7.853709 4.497004 6.067091 5.456205 7.112240 6.895770 6.709123 4.963485 2.426737 4.313701 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3287334 0.1162093 0.0990233</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  </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="288">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</array>
                     <array dataType="xsd:string"
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                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">0.3949 -1.0529 -0.5548</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.2539</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-136.8023 -146.3620 -166.1228</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-14.1563 0.1473 1.8144</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">12.9601 3.4003 -16.3604 -14.1563 0.1473 1.8144</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-121.0074 -47.5397 -29.9816 -36.8803 -50.6788 0.8967 -27.0847 2.4682 -23.1324 2.4604</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-9844.6905 -3104.3004 -1251.8491 -483.6406 128.7994 -286.0158 76.7460 -32.1073 75.9628 -2302.6305 -1953.4769 -725.7559 11.1099 -11.4518 -95.2942</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="5.652167"
                                 y3="3.302281"
                                 z3="-0.357544">
                              <property dictRef="g:atomicType">
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                        <bondArray>
                           <bond atomRefs2="a1 a23" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a17" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
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                           <bond atomRefs2="a5 a36" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
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                           <bond atomRefs2="a6 a17" order="S"/>
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                           <bond atomRefs2="a7 a8" order="S"/>
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                           <bond atomRefs2="a10 a29" order="S"/>
                           <bond atomRefs2="a10 a30" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a32" order="S"/>
                           <bond atomRefs2="a11 a31" order="S"/>
                           <bond atomRefs2="a12 a33" order="S"/>
                           <bond atomRefs2="a12 a34" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a35" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a37" order="S"/>
                           <bond atomRefs2="a16 a40" order="S"/>
                           <bond atomRefs2="a16 a38" order="S"/>
                           <bond atomRefs2="a16 a39" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a41" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a42" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a43" order="S"/>
                           <bond atomRefs2="a22 a23" order="S"/>
                           <bond atomRefs2="a22 a44" order="S"/>
                        </bondArray>
                        <formula concise="C 17 H 21 Cl 1 N 2 O 2 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">331.71209999999974</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C17H21ClN2O2S/c1-11-15(12-7-9-13(18)10-8-12)23-17(22)20(11)16(21)19-14-5-3-2-4-6-14/h7-11,14-15,19H,2-6H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,12,10,11,8,9,19,20,21,22,13,18,23,7,14,15,17,1,5,6,3,4,2/E:(3,4)(5,6)(7,8)(9,10)/CRV:7.3,8.3,9.3,10.3,12.3,13.3,16.3,17.3,21.1,22.1/rA:44ClSO1O1NNCCCCCCCCC3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s7;s7;s8;s9;s10s11;s6;s2s13;s3s5s6;s13;s2s4s6;s14;s18;s18;s19;s20;s1s21s22;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s5;s14;s16;s16;s16;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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6.902935 6.926035 7.765538 5.774919 8.938744 10.204935 8.904585 10.380601 9.087463 10.357051 5.001681 3.841722 6.773275 6.134228 5.928949 2.466286 1.412063 2.831156 0.000000 2.793866 4.824971 5.455089 5.846926 6.156785 4.728390 7.120615 8.448890 6.798091 8.568998 6.929906 8.309209 4.450302 3.860128 5.336506 5.908941 5.041769 2.462430 2.824393 1.410426 2.460300 0.000000 1.822261 5.361609 6.624561 6.862688 7.427666 5.757495 8.460900 9.776638 8.197924 9.892154 8.318459 9.674554 5.230194 4.334638 6.533491 6.559260 5.983744 2.820860 2.424025 2.427917 1.407493 1.409008 0.000000 10.105736 6.568804 2.506591 4.771370 2.084262 3.998126 1.105313 2.187590 2.176295 3.527704 3.513180 3.982047 4.971540 6.342341 2.570982 5.290556 4.824121 6.936515 8.331145 6.398475 9.137853 7.400052 8.706922 0.000000 11.605741 6.703474 4.390713 4.345345 2.677494 4.731756 2.186328 1.106712 3.514261 2.201118 3.990783 3.522149 5.979143 7.150505 3.778372 6.070335 4.922597 8.020619 9.417625 7.693374 10.380499 8.830382 10.097249 2.542767 0.000000 11.926101 7.957879 4.861040 5.552020 3.411789 5.754079 2.159069 1.108131 2.823055 2.176379 3.389927 2.828825 6.991400 8.214667 4.529682 7.267180 6.110794 8.856366 10.274520 8.274469 11.075792 9.232388 10.586618 2.446131 1.781061 0.000000 10.179209 7.889776 4.201841 5.839046 3.437606 5.523343 2.169358 2.831041 1.109196 3.396511 2.182699 2.829793 6.622056 7.758634 4.193175 7.325749 6.131360 7.965302 9.330615 7.044373 9.848225 7.695079 9.095941 2.441140 3.836003 2.646050 0.000000 8.433917 6.556787 3.051236 4.912879 2.710966 4.237653 2.182601 3.507082 1.105970 3.996816 2.202809 3.522372 5.224639 6.242359 3.051871 6.166378 4.949910 6.287154 7.621994 5.299898 8.085675 5.924448 7.321794 2.512914 4.343213 3.822322 1.779966 0.000000 10.693945 6.083177 5.192001 3.344201 2.861856 4.739759 2.901250 2.199115 3.435327 1.110087 2.854719 2.183251 6.224121 6.964091 4.183286 6.795515 4.373072 7.572505 8.922006 7.081053 9.726164 8.054744 9.319441 3.916421 2.524546 3.100593 4.104661 4.266965 0.000000 12.278409 7.778420 6.252931 5.051738 4.096015 6.249228 3.526625 2.183767 3.987825 1.106726 3.516851 2.193185 7.692631 8.584964 5.453809 8.100404 6.037020 9.231479 10.606280 8.697992 11.406974 9.641554 10.950402 4.348344 2.536573 2.483977 4.209190 5.037226 1.770496 0.000000 9.297443 7.620418 5.389270 5.519465 4.106190 5.861595 3.527619 3.991209 2.186046 3.517042 1.106779 2.192844 7.100472 7.815798 4.963915 8.157714 6.031431 7.739068 9.014350 6.638703 9.329196 7.037764 8.420265 4.340567 5.039106 4.217904 2.503434 2.542362 3.858804 4.359718 0.000000 8.634515 5.944340 4.515043 3.759860 2.833348 4.394087 2.862698 3.396962 2.183997 2.837338 1.109256 2.182516 5.743767 6.358440 3.750500 6.805803 4.348764 6.439832 7.751063 5.518623 8.234103 6.157974 7.512819 3.870709 4.224730 4.071392 3.097040 2.518261 2.687240 3.851056 1.777013 0.000000 11.562738 8.570639 6.153204 6.016716 4.426924 6.705403 3.406705 2.837766 2.828664 2.180621 2.180746 1.110045 8.082268 9.009913 5.651763 8.781999 6.788884 9.306081 10.675073 8.437784 11.225324 9.103784 10.492607 4.186647 3.849527 2.658014 2.651418 3.842778 3.093400 2.496315 2.503952 3.094070 0.000000 10.980957 7.837518 6.526299 5.252384 4.489957 6.461916 4.015981 3.517233 3.515574 2.190800 2.192645 1.106871 7.915475 8.573510 5.741191 8.756262 6.203008 8.810824 10.116729 7.973286 10.635428 8.603007 9.929631 5.037870 4.365148 3.837845 3.838745 4.368250 2.491376 2.540954 2.534947 2.504943 1.780600 0.000000 6.575202 3.699398 2.390670 4.424020 3.948569 2.099983 5.003930 6.308347 5.518138 7.041189 6.325526 7.411224 1.102794 2.193393 2.608325 2.169052 3.295215 2.675735 3.852376 2.832762 4.834061 4.056925 4.893387 4.845366 6.297467 7.068474 6.350137 4.861359 6.639987 8.034168 6.945806 5.801005 8.108770 8.093487 0.000000 9.049878 4.277352 3.235987 1.885682 1.030713 2.512732 2.195801 2.672558 3.083049 2.830993 3.204028 3.575033 3.991216 4.835567 2.062618 4.647116 2.432394 5.523839 6.909562 5.156858 7.809517 6.296220 7.523361 2.991845 2.768808 3.744962 4.061855 3.410105 2.240372 3.761440 4.237935 2.687296 4.463634 4.154690 4.416582 0.000000 6.602939 2.453163 4.934776 4.757216 5.719837 3.331583 7.082350 8.099789 7.745576 8.558540 8.205151 9.117108 2.180412 1.101676 4.632205 2.573713 3.539274 2.158544 2.621930 3.449366 4.025781 4.608632 4.813950 7.129965 7.875894 9.037339 8.712234 7.233495 7.854805 9.443950 8.888177 7.421111 9.997256 9.586862 2.793995 5.727877 0.000000 8.903289 3.176114 4.091055 4.150404 4.629204 2.800332 5.869186 6.594162 6.983941 7.306571 7.642992 8.227032 2.197660 2.811450 3.726209 1.105043 3.182953 4.291115 5.190994 5.115115 6.555520 6.491944 7.088563 5.760648 6.079308 7.473852 7.834267 6.766719 6.709370 8.031708 8.547924 7.063458 9.003664 8.845086 3.097173 4.692680 2.669738 0.000000 9.023451 4.360663 2.807542 4.643092 4.009628 2.717888 4.947114 5.854812 6.053027 6.865847 7.020147 7.692960 2.179273 3.525475 2.941132 1.102697 3.737193 4.721906 5.786429 5.181402 7.001504 6.502573 7.286182 4.552193 5.429655 6.561855 6.748189 5.773265 6.521743 7.647217 7.885989 6.659613 8.306251 8.484455 2.508419 4.458909 3.653614 1.798588 0.000000 8.282604 4.145544 4.024619 5.426147 5.385053 3.449939 6.476699 7.480625 7.404893 8.354407 8.269796 9.086681 2.183445 2.861026 4.171984 1.105071 4.283733 4.003631 4.713621 4.851906 5.976888 6.083547 6.544858 6.158704 7.105118 8.244109 8.175468 6.955289 7.885798 9.182582 9.052241 7.760141 9.781755 9.792852 2.493722 5.716467 2.502485 1.795332 1.784421 0.000000 4.959806 3.832118 6.616599 6.335824 7.459154 5.148915 8.787262 9.921902 9.127446 10.210466 9.421365 10.509322 4.118748 2.731576 6.394014 4.844415 5.214837 2.181470 1.096668 3.437710 2.167262 3.921036 3.415557 8.916981 9.864228 10.858672 10.113614 8.450443 9.473887 11.159713 9.898223 8.548584 11.422087 10.852725 4.308522 7.436083 2.373985 5.042566 5.869539 4.564678 0.000000 4.957095 3.592591 3.501775 3.980757 4.017144 2.678392 5.069249 6.375113 4.990147 6.606179 5.263568 6.550939 2.803171 2.792293 3.197877 4.337800 3.172931 2.186157 3.438701 1.094980 3.926060 2.163230 3.416241 5.368961 6.692302 7.200320 5.965054 4.235871 6.106162 7.676625 5.629332 4.503789 7.366827 6.977236 2.540118 4.200281 3.825337 4.910174 4.764414 4.823327 4.351495 0.000000 2.922744 5.752072 7.939062 7.904530 8.839598 6.796347 10.025733 11.285535 9.995865 11.451818 10.165450 11.431614 5.945719 4.717503 7.832036 6.961177 6.906677 3.459412 2.185642 3.924745 1.093617 3.448619 2.177118 10.210231 11.439335 12.162555 10.934145 9.168089 10.775116 12.469544 10.386993 9.301299 12.307169 11.685141 5.797589 8.865994 4.714011 7.337759 7.870210 6.692197 2.505425 5.019614 0.000000 2.921761 5.590560 5.607828 6.176886 6.212756 5.176455 6.997432 8.338453 6.442403 8.398074 6.504008 7.948227 5.115532 4.745822 5.534469 6.610431 5.525355 3.455814 3.918058 2.182352 3.447491 1.093701 2.177055 7.315148 8.848212 9.046029 7.269774 5.530044 7.976723 9.480338 6.453428 5.808814 8.677481 8.214934 4.629001 6.397014 5.579650 7.239637 7.076357 6.862289 5.014679 2.498277 4.346217 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3323210 0.1094116 0.0946169</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= 276 276 276 276 276 MxSgAt= 44 MxSgA2= 44.</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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= 17766 NPrTT= 88115 LenC2= 14783 LenP2D= 45181.</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= 288 RedAO= T EigKep= 7.47D-04 NBF= 288</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288</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= 276 276 276 276 276 MxSgAt= 44 MxSgA2= 44.</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">-1776.58193596598</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1776.28775056444</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.294185401547</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1776.93401825392</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.646267689481</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1777.01257235844</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.078554104525</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1777.10696186092</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.094389502472</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1777.14863466674</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.041672805825</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1777.15195959834</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003324931600</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1777.15212396892</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000164370574</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1777.15216189627</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000037927351</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1777.15216527750</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003381237</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1777.15197039866</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000194878846</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1777.15197662402</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006225364</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1777.15197423586</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000002388158</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1777.15197710034</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002864482</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1777.15197720206</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000101718</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1777.15197720343</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001371</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1777.15197720368</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000247</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1777.15197720361</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000072</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">-1777.15197720</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.771749172777e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-8.657713436603e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.869807417084e+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=      270926 IEndB=      270926 NGot=   402653184 MDV=   402482131</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402482131 LenY=   402398746</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">1.55346542e-01 -4.14235222e-01 -2.18279070e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="44">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="44">17 16 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.024624344 0.038062058 -0.002645687</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.021890763 -0.017891984 0.044316064</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011278681 -0.004748562 -0.043835812</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.043470023 0.014779349 0.028236206</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.019868000 -0.009383209 0.001021434</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010073650 0.001396312 0.006635849</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007222444 -0.000827363 -0.015660726</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001383409 -0.002571783 0.003549312</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000372103 0.008045016 -0.002321264</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003416776 -0.000541073 0.002393539</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000772954 0.003122565 0.000236984</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000775744 0.003321844 0.003772272</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002710230 -0.012608753 -0.019794534</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.015811821 0.007399491 -0.019276559</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.035015837 0.014250326 0.042173909</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003195690 -0.002639983 0.000245117</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009596812 -0.002660070 -0.033016330</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.017105710 -0.019158696 -0.002610541</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005569217 -0.002005271 0.001079676</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002458402 0.011095704 -0.001799405</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013379811 -0.003154284 0.004101703</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007654030 0.009262783 -0.003482844</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.015415544 -0.024239020 0.001811256</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001945911 -0.002781989 -0.005522014</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000597992 -0.006976277 -0.000952441</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003948588 0.001860708 -0.005209312</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005642261 0.001116989 -0.005158776</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004934931 -0.002090181 -0.004842197</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005560938 -0.002307524 0.006304108</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005212988 -0.002566914 0.004440133</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001719745 0.006989158 -0.001344728</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006492380 -0.001268371 0.004720805</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006568386 0.002472264 -0.004316373</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001199788 0.004347851 0.006155911</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000276966 0.006008495 -0.000785788</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001838548 -0.004365606 0.011896876</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001532925 -0.005102237 0.000792237</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000249215 -0.003161334 0.006636811</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003635594 0.002073642 -0.003999623</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005371233 -0.001692224 -0.003337462</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002269244 -0.005693817 0.001552583</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006611853 -0.002804056 -0.001431747</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005407869 0.002080320 0.000654078</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000403161 0.005555708 -0.001382699</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.044316064</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.012215693</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">-1777.17686661874</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1777.17687799822</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000011379485</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1777.17687737654</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000621678</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1777.17687812743</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000750884</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1777.17687816516</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000037728</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1777.17687816921</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004057</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1777.17687816972</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000507</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1777.17687816969</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000026</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1777.17687816974</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000041</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">-1777.17687817</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">9</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.770215685758e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-8.581917040337e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.832938464671e+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=      270926 IEndB=      270926 NGot=   402653184 MDV=   402482131</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402482131 LenY=   402398746</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="288">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="288">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="288">-100.710170 -88.111999 -18.779002 -18.744566 -14.068900 -14.025357 -10.045896 -10.039805 -9.978913 -9.973060 -9.969266 -9.941170 -9.940290 -9.933097 -9.932270 -9.932224 -9.930131 -9.903208 -9.898979 -9.895115 -9.893104 -9.891771 -9.891335 -9.189186 -7.713116 -7.014945 -7.001260 -7.000833 -5.735753 -5.731774 -5.722803 -0.996037 -0.967588 -0.887965 -0.854850 -0.822005 -0.784595 -0.756578 -0.742968 -0.711428 -0.703127 -0.689983 -0.672622 -0.671062 -0.623910 -0.599860 -0.587104 -0.573674 -0.552774 -0.551380 -0.542654 -0.529468 -0.497457 -0.483017 -0.472763 -0.449409 -0.434615 -0.433684 -0.432115 -0.427924 -0.414379 -0.408869 -0.400663 -0.397463 -0.392883 -0.389145 -0.378093 -0.369322 -0.365850 -0.364105 -0.362546 -0.355880 -0.346162 -0.337434 -0.335449 -0.334859 -0.333415 -0.331974 -0.327158 -0.317527 -0.303393 -0.292702 -0.279364 -0.275677 -0.269510 -0.264913 -0.254144 -0.251991 -0.243897 -0.233041 -0.228558 -0.224885 -0.217911 -0.077480 -0.063577 -0.060460 -0.028274 -0.021653 0.002396 0.014783 0.071730 0.073254 0.079069 0.081596 0.086483 0.094480 0.098839 0.103980 0.105655 0.108900 0.113629 0.116148 0.124271 0.129731 0.133325 0.137242 0.141631 0.148371 0.151464 0.158520 0.167386 0.172603 0.173266 0.180986 0.182327 0.184193 0.185771 0.193411 0.199833 0.201355 0.205544 0.208134 0.210935 0.220393 0.226689 0.231685 0.234653 0.239215 0.251984 0.260484 0.261192 0.269438 0.278406 0.284562 0.287631 0.290009 0.295762 0.301281 0.302641 0.313304 0.315138 0.322303 0.324845 0.328178 0.337847 0.339226 0.343711 0.351243 0.359245 0.361373 0.365815 0.370740 0.373187 0.384383 0.390952 0.393026 0.401476 0.407517 0.417076 0.420342 0.429674 0.436060 0.438906 0.443635 0.449409 0.451210 0.458754 0.465513 0.471906 0.481644 0.486510 0.496885 0.500570 0.509653 0.522536 0.536310 0.546079 0.558126 0.575232 0.586496 0.590390 0.598005 0.613051 0.619155 0.642623 0.654850 0.663855 0.675895 0.681526 0.692153 0.700645 0.706698 0.715643 0.729394 0.736823 0.751457 0.769408 0.788404 0.795081 0.807781 0.835605 0.844499 0.860401 0.873271 0.886040 0.904856 0.918823 0.930597 0.951369 0.955260 0.956396 0.973332 0.973902 0.992987 0.994908 1.009065 1.022410 1.032137 1.043780 1.058800 1.071500 1.081969 1.097554 1.106087 1.113189 1.119429 1.129132 1.133244 1.149134 1.163423 1.177608 1.184825 1.218161 1.253314 1.261055 1.266347 1.301730 1.311692 1.335230 1.366337 1.386918 1.427224 1.453595 1.489455 1.538341 1.633793 1.744862 5.118849 5.133747 5.206118 5.868113 5.899366 5.903204 7.425018 8.798804 22.284954 22.364387 22.401293 22.469938 22.489434 22.539323 22.552732 22.592919 22.603013 22.605170 22.628598 22.656980 22.664464 22.669766 22.677191 22.685623 22.760421 31.481906 31.529030 41.509103 41.567180 191.674528 217.700140</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="288">137.016888 121.095885 29.117055 29.117490 22.044790 22.044310 15.957521 15.959157 15.956593 15.959108 15.956686 15.955145 15.959684 15.954619 15.954476 15.954868 15.954379 15.955890 15.957448 15.958383 15.957565 15.958692 15.958256 21.398084 18.392528 20.479058 20.497501 20.497629 17.453985 17.459353 17.472353 2.380501 2.518899 2.168565 2.001539 1.813462 2.061887 1.762288 1.650975 1.832453 1.616712 1.888321 1.490769 1.520894 1.719110 1.757426 1.709155 1.554841 1.378117 1.518480 1.458530 1.553215 1.323108 1.281789 1.476686 1.391992 1.628477 1.141717 1.364912 1.395494 1.340535 1.413133 1.188935 1.265260 1.199182 1.783342 1.397174 1.753825 1.595550 1.826357 1.306664 1.446505 1.279486 1.372143 1.258744 1.191569 1.489016 1.356596 1.498597 1.543218 1.148666 1.827495 1.118450 2.382124 1.383281 1.364646 2.116531 1.288975 2.198792 1.905759 2.377222 1.847380 1.926997 1.814192 1.592766 1.990022 1.983171 2.636886 2.300591 2.545531 1.450612 1.573924 1.312344 1.460249 1.382601 1.386541 1.318579 1.118036 1.281614 1.396193 1.428775 1.217500 1.383368 1.331583 1.147943 1.310633 1.412296 1.492326 1.310809 1.318480 1.343714 1.330601 1.338446 1.370739 1.386505 1.542829 1.464445 1.539505 1.431063 1.267759 1.351505 1.435011 1.214637 1.327834 1.434908 1.287381 1.596114 1.427848 1.564702 1.850816 1.329492 1.319618 1.392282 1.514346 1.522310 1.385731 1.425562 1.591301 1.666478 1.733521 1.530379 1.399178 1.524456 1.661637 1.805595 1.578919 1.746299 1.683180 2.016818 1.834548 2.035390 1.881981 2.088283 1.762214 2.178120 2.132781 2.025070 1.769538 2.074782 2.196030 2.133647 2.504904 2.107220 2.080115 1.966224 2.294844 2.335519 2.550173 2.797140 2.569621 2.379228 2.668567 2.342146 2.606856 2.318684 2.116644 2.227029 2.258397 2.315906 2.502165 2.479458 2.679368 2.473001 2.705357 2.450315 2.451276 2.114906 2.218443 2.844786 2.383152 2.413243 2.613612 1.993410 2.023628 2.373484 2.540287 2.438433 2.821267 2.533973 2.610094 2.558997 2.715591 2.853643 2.826786 2.726924 2.892504 2.856483 2.975351 3.034430 2.963567 3.009189 2.994782 3.052966 3.050298 3.033488 2.999101 2.978567 3.122800 3.043486 3.003489 3.106882 3.325643 2.624412 2.612433 2.625806 2.779069 2.893608 2.808388 2.721576 2.793831 2.669143 2.839245 2.695262 2.832449 2.876211 2.783963 3.057886 2.848261 2.880688 2.922798 3.090786 2.895779 3.008378 3.737384 3.904121 5.063780 5.179241 13.837033 13.891325 13.868823 16.518874 16.514961 16.580763 29.754924 34.858934 57.407423 57.394771 57.396966 57.420900 57.413002 57.411697 57.408237 57.413184 57.410835 57.404253 57.381195 57.368334 57.385403 57.382903 57.387413 57.395398 57.382436 80.073274 80.073411 105.845997 105.842523 495.247595 561.918125</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.770215685758D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT7158.300S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-09-14T11:24:25.000+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="44">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="44">Cl S O O N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="44">0.003351 0.329941 -0.255758 -0.187508 -0.448939 -0.201945 -0.051279 -0.444358 -0.427099 -0.430312 -0.423754 -0.385901 -0.058464 -0.817864 0.285266 -0.698186 -0.144208 0.659432 -0.416546 -0.349743 -0.202187 -0.219188 -0.178585 0.258055 0.221464 0.202277 0.201268 0.231235 0.210222 0.211951 0.208334 0.209782 0.198479 0.207712 0.293156 0.362822 0.311013 0.226097 0.264191 0.221942 0.245692 0.264216 0.256676 0.257247</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="88">-14.02536 -10.04590 -10.03981 -9.97891 -9.97306 -9.96927 -9.94117 -9.94029 -9.93310 -9.93227 -9.93222 -9.93013 -9.90321 -9.89898 -9.89512 -9.89310 -9.89177 -9.89134 -9.18919 -7.71312 -7.01494 -7.00126 -7.00083 -5.73575 -5.73177 -5.72280 -0.99604 -0.96759 -0.88796 -0.85485 -0.82201 -0.78459 -0.75658 -0.74297 -0.71143 -0.70313 -0.68998 -0.67262 -0.67106 -0.62391 -0.59986 -0.58710 -0.57367 -0.55277 -0.55138 -0.54265 -0.52947 -0.49746 -0.48302 -0.47276 -0.44941 -0.43461 -0.43368 -0.43211 -0.42792 -0.41438 -0.40887 -0.40066 -0.39746 -0.39288 -0.38914 -0.37809 -0.36932 -0.36585 -0.36410 -0.36255 -0.35588 -0.34616 -0.33743 -0.33545 -0.33486 -0.33342 -0.33197 -0.32716 -0.31753 -0.30339 -0.29270 -0.27936 -0.27568 -0.26951 -0.26491 -0.25414 -0.25199 -0.24390 -0.23304 -0.22856 -0.22488 -0.21791</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="195">-0.07748 -0.06358 -0.06046 -0.02827 -0.02165 0.00240 0.01478 0.07173 0.07325 0.07907 0.08160 0.08648 0.09448 0.09884 0.10398 0.10565 0.10890 0.11363 0.11615 0.12427 0.12973 0.13333 0.13724 0.14163 0.14837 0.15146 0.15852 0.16739 0.17260 0.17327 0.18099 0.18233 0.18419 0.18577 0.19341 0.19983 0.20135 0.20554 0.20813 0.21093 0.22039 0.22669 0.23169 0.23465 0.23921 0.25198 0.26048 0.26119 0.26944 0.27841 0.28456 0.28763 0.29001 0.29576 0.30128 0.30264 0.31330 0.31514 0.32230 0.32485 0.32818 0.33785 0.33923 0.34371 0.35124 0.35925 0.36137 0.36582 0.37074 0.37319 0.38438 0.39095 0.39303 0.40148 0.40752 0.41708 0.42034 0.42967 0.43606 0.43891 0.44363 0.44941 0.45121 0.45875 0.46551 0.47191 0.48164 0.48651 0.49689 0.50057 0.50965 0.52254 0.53631 0.54608 0.55813 0.57523 0.58650 0.59039 0.59801 0.61305 0.61916 0.64262 0.65485 0.66386 0.67589 0.68153 0.69215 0.70064 0.70670 0.71564 0.72939 0.73682 0.75146 0.76941 0.78840 0.79508 0.80778 0.83561 0.84450 0.86040 0.87327 0.88604 0.90486 0.91882 0.93060 0.95137 0.95526 0.95640 0.97333 0.97390 0.99299 0.99491 1.00907 1.02241 1.03214 1.04378 1.05880 1.07150 1.08197 1.09755 1.10609 1.11319 1.11943 1.12913 1.13324 1.14913 1.16342 1.17761 1.18483 1.21816 1.25331 1.26105 1.26635 1.30173 1.31169 1.33523 1.36634 1.38692 1.42722 1.45360 1.48946 1.53834 1.63379 1.74486 5.11885 5.13375 5.20612 5.86811 5.89937 5.90320 7.42502 8.79880 22.28495 22.36439 22.40129 22.46994 22.48943 22.53932 22.55273 22.59292 22.60301 22.60517 22.62860 22.65698 22.66446 22.66977 22.67719 22.68562 22.76042 31.48191 31.52903 41.50910 41.56718 191.67453 217.70014</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="288">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
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                           <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">18  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">19  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">20  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">21  C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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                           <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">22  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">23  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">24  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</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>
                           <scalar dataType="xsd:string" dictRef="x:label">43  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">44  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </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="288">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="288">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   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  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  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|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|43  H  1S|2S|44  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="288">0.74383 1.22402 0.97461 1.01036 1.08857 0.92787 1.79618 1.78909 1.80224 0.22777 0.22834 0.22787 0.84025 0.74987 0.91116 0.83211 0.69975 0.97497 0.74112 1.22723 0.97920 1.00661 1.09053 0.86351 1.79075 1.80832 1.79474 0.21198 0.20934 0.21173 0.60078 0.82549 0.64888 0.37197 0.85422 0.51866 1.13250 0.85920 0.96999 0.86335 1.26006 1.10546 1.01945 0.43473 0.41346 0.23001 1.13251 0.85919 0.97259 0.86607 1.10815 1.06995 1.20312 0.27898 0.38386 0.35635 1.15913 0.83111 0.82043 0.74100 0.97583 1.12941 1.01492 0.15015 0.44140 0.17205 1.15925 0.83096 0.82268 0.71378 0.99939 1.12244 0.94991 0.21066 0.38578 0.01683 1.17438 0.81412 0.73113 0.59639 0.79260 0.88400 0.90587 0.00305 0.04887 0.09262 1.17429 0.81421 0.72147 0.64987 0.87634 0.91189 0.87327 0.12439 0.19259 0.09841 1.17430 0.81421 0.72412 0.63357 0.92697 0.84663 0.88257 0.22684 0.05840 0.12952 1.17429 0.81428 0.72176 0.62967 0.91966 0.86084 0.87526 0.22719 0.06351 0.13256 1.17429 0.81428 0.72224 0.62718 0.88011 0.90593 0.87009 0.12923 0.17572 0.10472 1.17430 0.81428 0.72315 0.62255 0.87775 0.86459 0.90996 0.12711 0.09395 0.16992 1.17439 0.81407 0.73427 0.55787 0.77105 0.90381 0.90322 0.00969 0.07431 0.07203 1.17440 0.81390 0.70472 0.89487 0.89623 0.92764 0.76526 0.21008 0.27319 0.11805 1.17447 0.81438 0.79177 0.12677 0.84268 0.79824 0.85811 0.09663 0.14966 0.03766 1.17423 0.81428 0.72401 0.70302 0.93405 0.85257 0.92904 0.23922 0.12318 0.20086 1.17456 0.81417 0.78441 0.43055 0.86823 0.76871 0.84617 0.09654 0.19020 0.12761 1.17439 0.81397 0.75540 0.36063 0.90865 0.89412 0.78509 -0.27498 -0.25466 0.18456 1.17440 0.81404 0.75360 0.55808 0.91534 0.92872 0.76638 0.07362 0.19894 0.23820 1.17438 0.81400 0.75318 0.56434 0.94677 0.90394 0.76293 0.19510 0.00440 0.22511 1.17438 0.81408 0.75324 0.52623 0.95086 0.89186 0.77461 0.17354 -0.07072 0.21797 1.17438 0.81406 0.75334 0.52901 0.89783 0.94510 0.77435 -0.06014 0.16193 0.22712 1.17452 0.81398 0.75201 0.64869 0.88742 0.81661 0.82517 -0.01774 -0.02927 0.24130 0.51456 0.23298 0.51333 0.26987 0.51249 0.28900 0.51275 0.28921 0.51374 0.25816 0.51449 0.27940 0.51464 0.27770 0.51482 0.28191 0.51306 0.27961 0.51350 0.29473 0.51504 0.27977 0.50842 0.20020 0.47294 0.15564 0.51180 0.18748 0.50787 0.26661 0.50740 0.23427 0.50895 0.26897 0.51491 0.24710 0.51442 0.23005 0.51127 0.23034 0.51104 0.23091</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="44">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="44">Cl S O O N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="44">-0.048858 0.244956 -0.288214 -0.230762 -0.435442 -0.211680 -0.043026 -0.436714 -0.417135 -0.419027 -0.403787 -0.377576 -0.014729 -0.778341 0.309637 -0.694447 -0.101153 0.652812 -0.421309 -0.344138 -0.206059 -0.216972 -0.112689 0.252452 0.216798 0.198514 0.198039 0.228101 0.206111 0.207661 0.203271 0.207325 0.191770 0.205191 0.291384 0.371424 0.300715 0.225529 0.258330 0.222083 0.237996 0.255523 0.258387 0.258049</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">-1.96639687e-01 -5.72494158e-01 -2.92940273e-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">-0.4998 -1.4551 -0.7446</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.7093</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-137.2695 -146.5485 -167.4783</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-15.8344 0.5097 2.2234</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">13.1626 3.8836 -17.0462 -15.8344 0.5097 2.2234</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-159.0681 -54.7550 -34.2158 -48.2907 -67.6570 -6.1057 -38.7519 -1.4295 -22.2360 3.7640</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-10563.5167 -3040.6254 -1294.7013 -619.7514 165.0830 -341.5763 131.8975 36.0429 129.5919 -2436.9461 -2089.2461 -724.2040 35.7822 11.9218 -109.6139</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">-1777.1768782</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">6.291E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">3.929E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">9.7860798,2.8873793,-12.673459,-11.7724936,0.3789418,1.6530455</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C17H21Cl1N2O2S1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.1966397 -0.5724942 -0.2929403</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="5.65216685"
                        y3="3.30228061"
                        z3="-0.35754412">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000028919 0.000046574 0.000005660</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000037702 0.000003954 -0.000128942</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000021287 0.000004544 -0.000189644</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000009268 -0.000003600 -0.000005497</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000059567 0.000001584 -0.000029425</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000026939 0.000020389 0.000013483</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000033798 0.000003402 -0.000009222</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000000791 -0.000013371 0.000013773</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000016188 0.000019883 0.000012610</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000006547 -0.000006034 -0.000028366</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000000530 -0.000016472 -0.000017204</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000003513 0.000004335 -0.000013200</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000003110 -0.000050722 -0.000089680</array>
                     </property>
                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                        <array dataType="xsd:double" id="a1.39" size="3">-0.000008554 0.000004598 0.000007260</array>
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                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.40" size="3">-0.000004114 0.000006716 0.000006243</array>
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                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.41" size="3">0.000011255 -0.000001253 0.000004817</array>
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                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.42" size="3">-0.000012232 0.000001590 0.000007856</array>
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                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.43" size="3">0.000009030 -0.000006291 0.000007994</array>
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                  </atom>
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                        x3="1.35858554"
                        y3="-1.84289668"
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                        x3="2.76103524"
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               <bondArray>
                  <bond atomRefs2="a1 a23" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a2 a17" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
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                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a5 a36" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a24" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a26" order="S"/>
                  <bond atomRefs2="a8 a25" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a27" order="S"/>
                  <bond atomRefs2="a9 a28" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a29" order="S"/>
                  <bond atomRefs2="a10 a30" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a32" order="S"/>
                  <bond atomRefs2="a11 a31" order="S"/>
                  <bond atomRefs2="a12 a33" order="S"/>
                  <bond atomRefs2="a12 a34" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a35" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a37" order="S"/>
                  <bond atomRefs2="a16 a40" order="S"/>
                  <bond atomRefs2="a16 a38" order="S"/>
                  <bond atomRefs2="a16 a39" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a41" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a42" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a43" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a22 a44" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">331.71209999999974</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C17H21ClN2O2S/c1-11-15(12-7-9-13(18)10-8-12)23-17(22)20(11)16(21)19-14-5-3-2-4-6-14/h7-11,14-15,19H,2-6H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,12,10,11,8,9,19,20,21,22,13,18,23,7,14,15,17,1,5,6,3,4,2/E:(3,4)(5,6)(7,8)(9,10)/CRV:7.3,8.3,9.3,10.3,12.3,13.3,16.3,17.3,21.1,22.1/rA:44ClSO1O1NNCCCCCCCCC3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s7;s7;s8;s9;s10s11;s6;s2s13;s3s5s6;s13;s2s4s6;s14;s18;s18;s19;s20;s1s21s22;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s5;s14;s16;s16;s16;s19;s20;s21;s22;/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-KIMIK2073</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000177861</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">14-Sep-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">126</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C17H21ClN2O2S)]</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">
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                        z3="-0.93942"/>
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                  <atom elementType="C"
                        id="a10"
                        x3="-5.12178"
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                        z3="1.15119"/>
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                        id="a11"
                        x3="-3.68146"
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                        z3="0.22189"/>
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                        id="a12"
                        x3="-5.0039"
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                        z3="0.93843"/>
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                        id="a13"
                        x3="0.90541"
                        y3="-1.83732"
                        z3="-0.71841"/>
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                        id="a14"
                        x3="2.12649"
                        y3="-1.70991"
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                        id="a15"
                        x3="-1.36411"
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                        x3="-0.28269"
                        y3="-1.2677"
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                        id="a18"
                        x3="2.97211"
                        y3="-0.46298"
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                        id="a19"
                        x3="4.38023"
                        y3="-0.55477"
                        z3="0.22961"/>
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                        x3="2.39785"
                        y3="0.80471"
                        z3="-0.19316"/>
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                        x3="5.20528"
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                        x3="3.20628"
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                        z3="-0.33063"/>
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                        id="a23"
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                        y3="1.82403"
                        z3="-0.18066"/>
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                        id="a34"
                        x3="-5.07147"
                        y3="2.63726"
                        z3="1.91024"/>
                  <atom elementType="H"
                        id="a35"
                        x3="1.08062"
                        y3="-1.2480"
                        z3="-1.63393"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-2.50333"
                        y3="-0.44039"
                        z3="0.81746"/>
                  <atom elementType="H"
                        id="a37"
                        x3="2.75445"
                        y3="-2.60988"
                        z3="0.1409"/>
                  <atom elementType="H"
                        id="a38"
                        x3="0.46077"
                        y3="-3.92939"
                        z3="-0.21322"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-0.2901"
                        y3="-3.34611"
                        z3="-1.73995"/>
                  <atom elementType="H"
                        id="a40"
                        x3="1.4556"
                        y3="-3.71269"
                        z3="-1.69192"/>
                  <atom elementType="H"
                        id="a41"
                        x3="4.84386"
                        y3="-1.52484"
                        z3="0.44568"/>
                  <atom elementType="H"
                        id="a42"
                        x3="1.31344"
                        y3="0.90528"
                        z3="-0.30676"/>
                  <atom elementType="H"
                        id="a43"
                        x3="6.29077"
                        y3="0.50653"
                        z3="0.20671"/>
                  <atom elementType="H"
                        id="a44"
                        x3="2.76104"
                        y3="2.92682"
                        z3="-0.55009"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a23" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a2 a17" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a4 a17" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a5 a36" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a24" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a26" order="S"/>
                  <bond atomRefs2="a8 a25" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a27" order="S"/>
                  <bond atomRefs2="a9 a28" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a29" order="S"/>
                  <bond atomRefs2="a10 a30" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a32" order="S"/>
                  <bond atomRefs2="a11 a31" order="S"/>
                  <bond atomRefs2="a12 a33" order="S"/>
                  <bond atomRefs2="a12 a34" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a35" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a37" order="S"/>
                  <bond atomRefs2="a16 a40" order="S"/>
                  <bond atomRefs2="a16 a38" order="S"/>
                  <bond atomRefs2="a16 a39" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a41" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a42" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a43" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a22 a44" order="S"/>
               </bondArray>
               <formula concise="C 17 H 21 Cl 1 N 2 O 2 S 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">331.71209999999974</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/C17H21ClN2O2S/c1-11-15(12-7-9-13(18)10-8-12)23-17(22)20(11)16(21)19-14-5-3-2-4-6-14/h7-11,14-15,19H,2-6H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,12,10,11,8,9,19,20,21,22,13,18,23,7,14,15,17,1,5,6,3,4,2/E:(3,4)(5,6)(7,8)(9,10)/CRV:7.3,8.3,9.3,10.3,12.3,13.3,16.3,17.3,21.1,22.1/rA:44ClSO1O1NNCCCCCCCCC3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s7;s7;s8;s9;s10s11;s6;s2s13;s3s5s6;s13;s2s4s6;s14;s18;s18;s19;s20;s1s21s22;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s5;s14;s16;s16;s16;s19;s20;s21;s22;/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-5663.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=000177861-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</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">000177861</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="44">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="44">35 32 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="44">34.9688527 31.9720718 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="44">3 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="44">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000421 0.000102 0.075256 0.025612</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">-4.023593e-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">2201.5859752051</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">288</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">660</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">288</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">93</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">93</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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="5.652167"
                                 y3="3.302281"
                                 z3="-0.357544">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="1.358586"
                                 y3="-1.842897"
                                 z3="2.006729">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-1.197118"
                                 y3="-0.717923"
                                 z3="-2.13015">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-1.239155"
                                 y3="-0.948327"
                                 z3="2.121175">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-2.495633"
                                 y3="-0.367196"
                                 z3="-0.210621">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-0.274763"
                                 y3="-1.233601"
                                 z3="-0.029975">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-3.663956"
                                 y3="0.182379"
                                 z3="-0.939423">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-4.966712"
                                 y3="-0.184423"
                                 z3="-0.186918">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-3.54191"
                                 y3="1.721464"
                                 z3="-1.119783">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-5.121777"
                                 y3="0.58277"
                                 z3="1.151195">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.681455"
                                 y3="2.479044"
                                 z3="0.22189">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-5.003904"
                                 y3="2.111733"
                                 z3="0.938426">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.905413"
                                 y3="-1.837317"
                                 z3="-0.718414">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.126487"
                                 y3="-1.709907"
                                 z3="0.237911">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-1.364109"
                                 y3="-0.748571"
                                 z3="-0.874167">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="0.612751"
                                 y3="-3.299799"
                                 z3="-1.108556">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-0.282689"
                                 y3="-1.267699"
                                 z3="1.36598">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="2.97211"
                                 y3="-0.462981"
                                 z3="0.088154">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="4.380234"
                                 y3="-0.554768"
                                 z3="0.229608">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="2.397854"
                                 y3="0.804707"
                                 z3="-0.193158">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="5.205283"
                                 y3="0.583634"
                                 z3="0.09824">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="3.206275"
                                 y3="1.952253"
                                 z3="-0.330626">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="4.601399"
                                 y3="1.824026"
                                 z3="-0.180663">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.659722"
                                 y3="-0.291774"
                                 z3="-1.937861">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-5.006301"
                                 y3="-1.27767"
                                 z3="-0.019425">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-5.818338"
                                 y3="0.074309"
                                 z3="-0.847028">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-4.344134"
                                 y3="2.048111"
                                 z3="-1.812643">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-2.578233"
                                 y3="1.952791"
                                 z3="-1.610683">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-4.350838"
                                 y3="0.252591"
                                 z3="1.878469">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-6.098627"
                                 y3="0.332972"
                                 z3="1.607493">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-3.632768"
                                 y3="3.570224"
                                 z3="0.043242">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-2.825197"
                                 y3="2.226815"
                                 z3="0.880413">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-5.859754"
                                 y3="2.460365"
                                 z3="0.323466">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-5.071467"
                                 y3="2.637259"
                                 z3="1.91024">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="1.080619"
                                 y3="-1.248002"
                                 z3="-1.633927">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-2.503326"
                                 y3="-0.440392"
                                 z3="0.817461">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="2.754448"
                                 y3="-2.609875"
                                 z3="0.140899">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="0.460765"
                                 y3="-3.929391"
                                 z3="-0.213216">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-0.290102"
                                 y3="-3.346108"
                                 z3="-1.739945">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="1.455598"
                                 y3="-3.712688"
                                 z3="-1.69192">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="4.843855"
                                 y3="-1.524844"
                                 z3="0.445682">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="1.313437"
                                 y3="0.905277"
                                 z3="-0.306756">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="6.290773"
                                 y3="0.506529"
                                 z3="0.206712">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="2.761035"
                                 y3="2.92682"
                                 z3="-0.550085">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a23" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a17" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a5 a36" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a24" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a9 a28" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a29" order="S"/>
                           <bond atomRefs2="a10 a30" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a32" order="S"/>
                           <bond atomRefs2="a11 a31" order="S"/>
                           <bond atomRefs2="a12 a33" order="S"/>
                           <bond atomRefs2="a12 a34" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a35" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a37" order="S"/>
                           <bond atomRefs2="a16 a40" order="S"/>
                           <bond atomRefs2="a16 a38" order="S"/>
                           <bond atomRefs2="a16 a39" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a41" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a42" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a43" order="S"/>
                           <bond atomRefs2="a22 a23" order="S"/>
                           <bond atomRefs2="a22 a44" order="S"/>
                        </bondArray>
                        <formula concise="C 17 H 21 Cl 1 N 2 O 2 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">331.71209999999974</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C17H21ClN2O2S/c1-11-15(12-7-9-13(18)10-8-12)23-17(22)20(11)16(21)19-14-5-3-2-4-6-14/h7-11,14-15,19H,2-6H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,12,10,11,8,9,19,20,21,22,13,18,23,7,14,15,17,1,5,6,3,4,2/E:(3,4)(5,6)(7,8)(9,10)/CRV:7.3,8.3,9.3,10.3,12.3,13.3,16.3,17.3,21.1,22.1/rA:44ClSO1O1NNCCCCCCCCC3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s7;s7;s8;s9;s10s11;s6;s2s13;s3s5s6;s13;s2s4s6;s14;s18;s18;s19;s20;s1s21s22;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s5;s14;s16;s16;s16;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="990">0.000000 7.106158 0.000000 8.137375 4.991088 0.000000 8.467705 2.749838 4.257771 0.000000 8.937186 4.685012 2.343873 2.711775 0.000000 7.470611 2.680902 2.351042 2.374632 2.390723 0.000000 9.841876 6.165021 2.883343 4.065146 1.482621 3.784009 0.000000 11.177961 6.897247 4.274414 4.450340 2.477943 4.810384 1.548541 0.000000 9.360077 6.818695 3.531218 4.788974 2.506745 4.538099 1.554416 2.555915 0.000000 11.213826 6.972152 5.278444 4.284842 3.107026 5.309229 2.579969 1.550218 2.991646 0.000000 9.387756 6.875088 4.682373 4.617249 3.113571 5.045069 2.573640 2.985476 1.547090 2.556167 0.000000 10.800407 7.567143 5.649312 4.993616 3.709019 5.873145 3.007355 2.557365 2.554596 1.548190 1.548293 0.000000 7.005524 2.762571 2.768877 3.667798 3.739816 1.493732 5.000715 6.123430 5.710053 6.758645 6.368242 7.297955 0.000000 6.156867 1.932893 4.199773 3.931187 4.834051 2.462647 6.204522 7.267809 6.763754 7.656878 7.160989 8.120230 1.556217 0.000000 8.118154 4.112199 1.267406 3.004595 1.366048 1.461023 2.481980 3.710704 3.302153 4.471535 4.121763 4.971412 2.521975 3.787498 0.000000 8.339496 3.519067 3.314418 4.403424 4.366749 2.494031 5.517644 6.456423 6.517240 7.284616 7.321565 8.063599 1.541660 2.575292 3.235997 0.000000 7.686206 1.853428 3.655319 1.259819 2.862464 1.396394 4.341725 5.052232 5.073129 5.185281 5.186389 5.821790 2.465918 2.696705 2.541106 3.324842 0.000000 4.643119 2.861566 4.729517 4.701435 5.476738 3.339161 6.746093 7.948469 6.975913 8.230107 7.276216 8.424305 2.609710 1.514044 4.450890 3.878947 3.588053 0.000000 4.103582 3.734674 6.058212 5.942259 6.892498 4.711390 8.162047 9.363549 8.352392 9.614132 8.613646 9.781344 3.823357 2.532546 5.852637 4.849722 4.852058 1.418185 0.000000 4.105539 3.595746 4.358229 4.653719 5.031886 3.365146 6.139197 7.430696 6.081108 7.642080 6.319309 7.600975 3.079540 2.565686 4.126598 4.568535 3.729757 1.419838 2.440642 0.000000 2.792577 4.932288 6.902935 6.926034 7.765538 5.774919 8.938744 10.204936 8.904584 10.380601 9.087463 10.357051 5.001681 3.841721 6.773275 6.134228 5.928949 2.466286 1.412063 2.831156 0.000000 2.793866 4.824971 5.455089 5.846926 6.156785 4.728391 7.120615 8.448891 6.798090 8.568998 6.929907 8.309210 4.450302 3.860129 5.336506 5.908942 5.041769 2.462431 2.824393 1.410427 2.460300 0.000000 1.822262 5.361608 6.624561 6.862687 7.427665 5.757495 8.460899 9.776638 8.197923 9.892154 8.318459 9.674553 5.230193 4.334637 6.533490 6.559259 5.983743 2.820859 2.424025 2.427916 1.407492 1.409007 0.000000 10.105736 6.568804 2.506591 4.771371 2.084262 3.998126 1.105313 2.187590 2.176295 3.527704 3.513179 3.982047 4.971540 6.342342 2.570982 5.290556 4.824121 6.936515 8.331145 6.398475 9.137853 7.400052 8.706921 0.000000 11.605741 6.703474 4.390712 4.345345 2.677494 4.731755 2.186328 1.106711 3.514261 2.201119 3.990783 3.522149 5.979143 7.150505 3.778372 6.070334 4.922597 8.020619 9.417624 7.693373 10.380498 8.830382 10.097248 2.542767 0.000000 11.926101 7.957879 4.861040 5.552020 3.411790 5.754079 2.159069 1.108131 2.823055 2.176379 3.389927 2.828824 6.991401 8.214668 4.529683 7.267180 6.110794 8.856366 10.274520 8.274469 11.075792 9.232388 10.586618 2.446131 1.781061 0.000000 10.179209 7.889776 4.201841 5.839046 3.437606 5.523343 2.169357 2.831041 1.109196 3.396511 2.182698 2.829792 6.622056 7.758634 4.193175 7.325748 6.131360 7.965302 9.330614 7.044373 9.848225 7.695079 9.095940 2.441139 3.836003 2.646051 0.000000 8.433918 6.556787 3.051235 4.912879 2.710966 4.237653 2.182600 3.507082 1.105969 3.996817 2.202808 3.522371 5.224639 6.242359 3.051870 6.166378 4.949909 6.287154 7.621994 5.299898 8.085674 5.924448 7.321793 2.512914 4.343212 3.822322 1.779966 0.000000 10.693946 6.083177 5.192001 3.344201 2.861856 4.739759 2.901250 2.199115 3.435326 1.110087 2.854719 2.183251 6.224122 6.964091 4.183286 6.795514 4.373072 7.572505 8.922006 7.081053 9.726163 8.054744 9.319441 3.916420 2.524546 3.100593 4.104661 4.266965 0.000000 12.278409 7.778420 6.252931 5.051739 4.096015 6.249227 3.526625 2.183767 3.987825 1.106726 3.516851 2.193185 7.692631 8.584964 5.453809 8.100404 6.037020 9.231479 10.606280 8.697992 11.406974 9.641555 10.950402 4.348345 2.536574 2.483977 4.209190 5.037226 1.770496 0.000000 9.297443 7.620418 5.389270 5.519465 4.106190 5.861595 3.527619 3.991210 2.186046 3.517043 1.106779 2.192844 7.100472 7.815798 4.963914 8.157713 6.031431 7.739068 9.014349 6.638703 9.329196 7.037764 8.420264 4.340567 5.039107 4.217905 2.503433 2.542361 3.858804 4.359718 0.000000 8.634516 5.944340 4.515043 3.759860 2.833348 4.394087 2.862698 3.396962 2.183997 2.837338 1.109256 2.182515 5.743768 6.358440 3.750500 6.805802 4.348764 6.439833 7.751064 5.518624 8.234103 6.157975 7.512819 3.870709 4.224729 4.071391 3.097040 2.518261 2.687240 3.851056 1.777013 0.000000 11.562739 8.570640 6.153204 6.016716 4.426924 6.705403 3.406705 2.837767 2.828665 2.180621 2.180746 1.110045 8.082269 9.009913 5.651762 8.781998 6.788884 9.306081 10.675073 8.437784 11.225324 9.103785 10.492607 4.186647 3.849527 2.658013 2.651418 3.842778 3.093401 2.496315 2.503953 3.094070 0.000000 10.980957 7.837518 6.526299 5.252384 4.489958 6.461916 4.015981 3.517234 3.515575 2.190800 2.192645 1.106872 7.915475 8.573510 5.741191 8.756262 6.203008 8.810824 10.116729 7.973286 10.635427 8.603007 9.929630 5.037871 4.365149 3.837845 3.838745 4.368250 2.491377 2.540955 2.534948 2.504942 1.780601 0.000000 6.575202 3.699397 2.390671 4.424019 3.948569 2.099983 5.003930 6.308347 5.518138 7.041189 6.325526 7.411224 1.102793 2.193393 2.608325 2.169052 3.295215 2.675735 3.852375 2.832761 4.834061 4.056925 4.893386 4.845367 6.297467 7.068474 6.350137 4.861359 6.639987 8.034168 6.945806 5.801005 8.108770 8.093487 0.000000 9.049879 4.277352 3.235987 1.885682 1.030713 2.512732 2.195802 2.672558 3.083049 2.830994 3.204029 3.575034 3.991217 4.835568 2.062618 4.647116 2.432394 5.523839 6.909562 5.156858 7.809517 6.296221 7.523361 2.991845 2.768808 3.744963 4.061855 3.410105 2.240371 3.761440 4.237935 2.687295 4.463634 4.154690 4.416582 0.000000 6.602939 2.453163 4.934777 4.757216 5.719836 3.331583 7.082350 8.099790 7.745576 8.558540 8.205151 9.117108 2.180412 1.101675 4.632205 2.573713 3.539274 2.158544 2.621929 3.449366 4.025781 4.608633 4.813949 7.129966 7.875894 9.037339 8.712234 7.233495 7.854804 9.443950 8.888177 7.421111 9.997257 9.586862 2.793995 5.727877 0.000000 8.903290 3.176113 4.091056 4.150404 4.629204 2.800333 5.869187 6.594163 6.983941 7.306572 7.642993 8.227033 2.197660 2.811451 3.726209 1.105043 3.182953 4.291116 5.190993 5.115115 6.555521 6.491945 7.088562 5.760648 6.079308 7.473852 7.834268 6.766719 6.709370 8.031709 8.547924 7.063458 9.003664 8.845086 3.097174 4.692680 2.669738 0.000000 9.023451 4.360663 2.807542 4.643092 4.009628 2.717889 4.947115 5.854812 6.053028 6.865847 7.020147 7.692960 2.179273 3.525475 2.941133 1.102697 3.737193 4.721906 5.786429 5.181402 7.001504 6.502573 7.286181 4.552194 5.429655 6.561855 6.748189 5.773264 6.521743 7.647217 7.885989 6.659614 8.306252 8.484455 2.508419 4.458909 3.653614 1.798589 0.000000 8.282605 4.145544 4.024620 5.426148 5.385052 3.449940 6.476699 7.480625 7.404893 8.354407 8.269796 9.086681 2.183445 2.861026 4.171985 1.105071 4.283733 4.003632 4.713621 4.851906 5.976888 6.083547 6.544858 6.158704 7.105117 8.244109 8.175468 6.955289 7.885798 9.182582 9.052241 7.760142 9.781755 9.792853 2.493722 5.716467 2.502485 1.795332 1.784420 0.000000 4.959806 3.832118 6.616599 6.335823 7.459153 5.148915 8.787262 9.921902 9.127445 10.210466 9.421365 10.509322 4.118748 2.731576 6.394014 4.844416 5.214837 2.181469 1.096668 3.437709 2.167262 3.921036 3.415556 8.916982 9.864228 10.858672 10.113614 8.450442 9.473887 11.159713 9.898223 8.548584 11.422087 10.852725 4.308522 7.436083 2.373985 5.042566 5.869539 4.564678 0.000000 4.957094 3.592591 3.501775 3.980757 4.017144 2.678392 5.069249 6.375114 4.990147 6.606180 5.263569 6.550940 2.803171 2.792293 3.197878 4.337800 3.172931 2.186156 3.438701 1.094979 3.926059 2.163230 3.416240 5.368961 6.692302 7.200321 5.965054 4.235871 6.106162 7.676625 5.629333 4.503790 7.366828 6.977237 2.540118 4.200282 3.825337 4.910175 4.764414 4.823328 4.351494 0.000000 2.922744 5.752072 7.939063 7.904530 8.839598 6.796347 10.025733 11.285536 9.995865 11.451819 10.165450 11.431615 5.945719 4.717504 7.832036 6.961178 6.906677 3.459412 2.185643 3.924745 1.093618 3.448620 2.177118 10.210232 11.439335 12.162555 10.934145 9.168090 10.775117 12.469545 10.386993 9.301299 12.307169 11.685141 5.797589 8.865994 4.714011 7.337760 7.870210 6.692198 2.505425 5.019614 0.000000 2.921761 5.590560 5.607828 6.176885 6.212756 5.176455 6.997432 8.338453 6.442403 8.398074 6.504008 7.948227 5.115532 4.745822 5.534468 6.610431 5.525355 3.455814 3.918058 2.182352 3.447491 1.093701 2.177055 7.315148 8.848211 9.046029 7.269774 5.530044 7.976723 9.480338 6.453427 5.808814 8.677481 8.214933 4.629001 6.397015 5.579650 7.239638 7.076357 6.862290 5.014679 2.498276 4.346217 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C17H21ClN2O2S</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="-5.661767"
                                 y3="2.823838"
                                 z3="0.008257">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="-0.968148"
                                 y3="-2.230909"
                                 z3="-1.699651">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="1.440749"
                                 y3="-0.43085"
                                 z3="2.28381">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="1.557784"
                                 y3="-1.16433"
                                 z3="-1.908674">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="2.735943"
                                 y3="-0.215943"
                                 z3="0.342154">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="0.587772"
                                 y3="-1.261697"
                                 z3="0.256615">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="3.850435"
                                 y3="0.502852"
                                 z3="1.00503">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="5.186878"
                                 y3="0.147328"
                                 z3="0.30825">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="3.612645"
                                 y3="2.038957"
                                 z3="0.998346">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="5.303157"
                                 y3="0.758398"
                                 z3="-1.111697">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.714206"
                                 y3="2.638922"
                                 z3="-0.424052">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="5.069833"
                                 y3="2.288672"
                                 z3="-1.084971">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.553913"
                                 y3="-1.865452"
                                 z3="1.007128">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.767876"
                                 y3="-1.945209"
                                 z3="0.036692">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.626698"
                                 y3="-0.598916"
                                 z3="1.041435">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-0.159442"
                                 y3="-3.244695"
                                 z3="1.571751">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="0.617273"
                                 y3="-1.46184"
                                 z3="-1.125047">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-2.705213"
                                 y3="-0.756218"
                                 z3="0.031375">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-4.100653"
                                 y3="-0.96952"
                                 z3="-0.104627">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-2.23001"
                                 y3="0.575459"
                                 z3="0.160832">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-5.009211"
                                 y3="0.111376"
                                 z3="-0.115047">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-3.122745"
                                 y3="1.667383"
                                 z3="0.155445">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-4.502416"
                                 y3="1.417961"
                                 z3="0.015442">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="3.86757"
                                 y3="0.15256"
                                 z3="2.053228">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="5.309353"
                                 y3="-0.952042"
                                 z3="0.273683">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="6.007977"
                                 y3="0.546245"
                                 z3="0.936434">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="4.37902"
                                 y3="2.505325"
                                 z3="1.65064">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="2.627901"
                                 y3="2.254478"
                                 z3="1.453316">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="4.568709"
                                 y3="0.286762"
                                 z3="-1.797583">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="6.301928"
                                 y3="0.529717"
                                 z3="-1.530033">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="3.582658"
                                 y3="3.736898"
                                 z3="-0.378206">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="2.887986"
                                 y3="2.246286"
                                 z3="-1.051465">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="5.889124"
                                 y3="2.771504"
                                 z3="-0.512403">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="5.111691"
                                 y3="2.697753"
                                 z3="-2.112621">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-0.784644"
                                 y3="-1.185655"
                                 z3="1.844261">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="2.763069"
                                 y3="-0.410806"
                                 z3="-0.669608">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-2.32895"
                                 y3="-2.871617"
                                 z3="0.238317">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="0.050832"
                                 y3="-3.963693"
                                 z3="0.75938">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="0.735652"
                                 y3="-3.147362"
                                 z3="2.208362">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-0.977402"
                                 y3="-3.646826"
                                 z3="2.196582">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-4.488396"
                                 y3="-1.99047"
                                 z3="-0.204604">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-1.157631"
                                 y3="0.769868"
                                 z3="0.266601">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-6.084463"
                                 y3="-0.05927"
                                 z3="-0.218556">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-2.753709"
                                 y3="2.691806"
                                 z3="0.258156">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a23" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a17" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a5 a36" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a24" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a9 a28" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a29" order="S"/>
                           <bond atomRefs2="a10 a30" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a32" order="S"/>
                           <bond atomRefs2="a11 a31" order="S"/>
                           <bond atomRefs2="a12 a33" order="S"/>
                           <bond atomRefs2="a12 a34" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a35" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a37" order="S"/>
                           <bond atomRefs2="a16 a40" order="S"/>
                           <bond atomRefs2="a16 a38" order="S"/>
                           <bond atomRefs2="a16 a39" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a41" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a42" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a43" order="S"/>
                           <bond atomRefs2="a22 a23" order="S"/>
                           <bond atomRefs2="a22 a44" order="S"/>
                        </bondArray>
                        <formula concise="C 17 H 21 Cl 1 N 2 O 2 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">331.71209999999974</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C17H21ClN2O2S/c1-11-15(12-7-9-13(18)10-8-12)23-17(22)20(11)16(21)19-14-5-3-2-4-6-14/h7-11,14-15,19H,2-6H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,12,10,11,8,9,19,20,21,22,13,18,23,7,14,15,17,1,5,6,3,4,2/E:(3,4)(5,6)(7,8)(9,10)/CRV:7.3,8.3,9.3,10.3,12.3,13.3,16.3,17.3,21.1,22.1/rA:44ClSO1O1NNCCCCCCCCC3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s7;s7;s8;s9;s10s11;s6;s2s13;s3s5s6;s13;s2s4s6;s14;s18;s18;s19;s20;s1s21s22;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s5;s14;s16;s16;s16;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3323210 0.1094116 0.0946169</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= 17766 NPrTT= 88115 LenC2= 14783 LenP2D= 45181.</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= 288 RedAO= T EigKep= 7.47D-04 NBF= 288</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288</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= 275 275 275 275 276 MxSgAt= 44 MxSgA2= 44.</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">-1776.63738413198</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1776.07839652795</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.558987604033</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1776.89612667528</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.817730147330</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1777.08908833694</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.192961661660</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1777.12174512992</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.032656792988</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1777.17318956790</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.051444437981</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1777.17588492771</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002695359802</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1777.17644820295</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000563275243</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1777.17651284991</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000064646964</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1777.17651742357</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004573659</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1777.17688474829</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000367324716</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1777.17689013984</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005391550</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1777.17688847282</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001667021</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1777.17689050150</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002028684</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1777.17689057611</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000074609</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1777.17689057836</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002255</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1777.17689057901</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000650</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1777.17689057899</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000029</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1777.17689057900</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000012</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">-1777.17689058</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">19</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.770215560289e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-8.581917213928e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.832938787855e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      271402 IEndB=      271402 NGot=   402653184 MDV=   402481655</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402481655 LenY=   402398270</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    44.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     45 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=11111111111111111111111111111111111111111111</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= 402652452 using IRadAn= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Generate precomputed XC quadrature information.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">IRaf= 720000000 NMat= 135 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 135 NMatS0= 135 NMatT0= 0 NMatD0= 135 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Integrals replicated using symmetry in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">132 vectors produced by pass 0 Test12= 1.81D-14 1.00D-09 XBig12= 4.32D+02 7.08D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 132 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">132 vectors produced by pass 1 Test12= 1.81D-14 1.00D-09 XBig12= 1.43D+02 2.18D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">132 vectors produced by pass 2 Test12= 1.81D-14 1.00D-09 XBig12= 5.89D-01 1.21D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">132 vectors produced by pass 3 Test12= 1.81D-14 1.00D-09 XBig12= 4.95D-04 2.91D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">90 vectors produced by pass 4 Test12= 1.81D-14 1.00D-09 XBig12= 9.29D-08 3.21D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">9 vectors produced by pass 5 Test12= 1.81D-14 1.00D-09 XBig12= 1.72D-11 3.30D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 1.81D-14 1.00D-09 XBig12= 3.20D-15 5.98D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.78D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 630 with 135 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 228.89 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">293.108 -5.659 221.773 -3.632 5.974 171.785</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">476.300 4.693 391.096 -21.064 30.369 347.794</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">PT7083.300S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-09-14T11:54:07.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="93">-100.71017 -88.11198 -18.77899 -18.74457 -14.06889 -14.02537 -10.04588 -10.03981 -9.97891 -9.97305 -9.96927 -9.94117 -9.94030 -9.93310 -9.93227 -9.93222 -9.93013 -9.90320 -9.89898 -9.89512 -9.89311 -9.89178 -9.89134 -9.18919 -7.71310 -7.01495 -7.00126 -7.00084 -5.73574 -5.73176 -5.72279 -0.99603 -0.96759 -0.88796 -0.85485 -0.82200 -0.78459 -0.75658 -0.74297 -0.71142 -0.70313 -0.68998 -0.67262 -0.67106 -0.62391 -0.59986 -0.58710 -0.57367 -0.55277 -0.55138 -0.54265 -0.52947 -0.49746 -0.48301 -0.47276 -0.44941 -0.43461 -0.43369 -0.43211 -0.42793 -0.41438 -0.40887 -0.40066 -0.39746 -0.39288 -0.38914 -0.37809 -0.36932 -0.36585 -0.36410 -0.36254 -0.35588 -0.34616 -0.33743 -0.33545 -0.33485 -0.33341 -0.33197 -0.32716 -0.31752 -0.30339 -0.29270 -0.27936 -0.27567 -0.26951 -0.26491 -0.25414 -0.25199 -0.24389 -0.23303 -0.22856 -0.22488 -0.21792</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="195">-0.07748 -0.06357 -0.06045 -0.02827 -0.02165 0.00241 0.01479 0.07173 0.07326 0.07907 0.08160 0.08648 0.09447 0.09884 0.10397 0.10566 0.10890 0.11363 0.11615 0.12427 0.12973 0.13332 0.13725 0.14163 0.14837 0.15146 0.15852 0.16739 0.17261 0.17328 0.18099 0.18233 0.18420 0.18577 0.19341 0.19984 0.20135 0.20554 0.20815 0.21093 0.22039 0.22672 0.23168 0.23465 0.23923 0.25202 0.26048 0.26121 0.26945 0.27840 0.28458 0.28766 0.29002 0.29576 0.30129 0.30265 0.31331 0.31513 0.32229 0.32482 0.32819 0.33785 0.33921 0.34370 0.35123 0.35924 0.36139 0.36582 0.37073 0.37320 0.38440 0.39094 0.39303 0.40145 0.40751 0.41708 0.42034 0.42968 0.43605 0.43890 0.44365 0.44943 0.45122 0.45875 0.46552 0.47193 0.48164 0.48651 0.49688 0.50058 0.50965 0.52253 0.53635 0.54610 0.55812 0.57523 0.58650 0.59040 0.59799 0.61304 0.61915 0.64265 0.65485 0.66385 0.67588 0.68152 0.69216 0.70068 0.70671 0.71562 0.72938 0.73686 0.75144 0.76942 0.78840 0.79511 0.80777 0.83561 0.84451 0.86041 0.87331 0.88603 0.90487 0.91884 0.93060 0.95137 0.95527 0.95639 0.97334 0.97390 0.99298 0.99489 1.00907 1.02240 1.03215 1.04380 1.05880 1.07151 1.08197 1.09757 1.10608 1.11319 1.11942 1.12915 1.13324 1.14913 1.16342 1.17761 1.18483 1.21815 1.25330 1.26106 1.26636 1.30174 1.31169 1.33522 1.36633 1.38688 1.42724 1.45359 1.48949 1.53824 1.63383 1.74484 5.11886 5.13377 5.20613 5.86807 5.89935 5.90321 7.42504 8.79880 22.28496 22.36440 22.40130 22.46993 22.48944 22.53933 22.55273 22.59291 22.60301 22.60517 22.62860 22.65697 22.66446 22.66976 22.67719 22.68562 22.76042 31.48191 31.52902 41.50911 41.56718 191.67455 217.70014</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="44">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="44">Cl S O O N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="44">-0.048860 0.245039 -0.288210 -0.230861 -0.435364 -0.211869 -0.043495 -0.436475 -0.417078 -0.418932 -0.403702 -0.377857 -0.014506 -0.778521 0.309688 -0.694580 -0.100940 0.652870 -0.421307 -0.344173 -0.206079 -0.217010 -0.112682 0.252515 0.216776 0.198486 0.198047 0.228146 0.206097 0.207645 0.203253 0.207332 0.191861 0.205245 0.291324 0.371427 0.300779 0.225549 0.258328 0.222087 0.237993 0.255551 0.258397 0.258062</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="23">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="23">Cl S O O N N 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="23">-0.048860 0.245039 -0.288210 -0.230861 -0.063937 -0.211869 0.209021 -0.021213 0.009115 -0.005190 0.006883 0.019249 0.276819 -0.477742 0.309688 0.011385 -0.100940 0.652870 -0.183314 -0.088622 0.052319 0.041052 -0.112682</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">2.34394174e-01 -5.16917995e-01 3.60641140e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.93108133e+02 -5.65922011e+00 2.21773444e+02 -3.63205227e+00 5.97434972e+00 1.71785090e+02</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-4.8451 -0.0010 -0.0005 0.0008 4.9264 5.8081 13.2769 22.1799 44.8904</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="126">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="126">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="126">11.2406 21.5373 44.7137 54.2496 56.1513 74.0693 76.1514 96.4070 125.7463 145.9139 164.0509 172.2584 194.0745 214.8798 244.2340 250.7868 261.8248 289.5072 311.9009 324.6661 354.9032 375.9070 387.0795 399.6830 405.7753 415.0153 451.4172 465.3698 475.1673 487.7054 499.7174 545.7022 604.9794 617.9699 630.8749 636.6235 666.0514 703.9809 713.4297 721.3185 746.6031 751.3448 778.3746 799.2739 809.9658 828.3609 833.3831 837.4354 857.8431 863.6632 900.0176 924.3155 931.1786 953.0678 966.6421 970.7630 1000.3269 1011.4937 1015.4140 1047.4838 1055.3997 1074.7213 1079.2894 1090.5376 1104.3434 1113.5082 1115.5455 1131.7883 1156.1809 1159.2600 1170.4980 1187.9555 1193.3158 1206.7742 1222.7191 1246.1428 1257.6442 1272.8100 1282.9188 1302.2018 1302.7359 1325.8443 1329.2246 1331.8475 1337.6912 1352.1586 1356.6946 1358.3091 1368.7332 1382.8559 1386.2283 1406.3308 1454.1810 1462.6826 1467.9231 1469.0339 1472.3177 1478.1887 1479.3958 1481.7365 1514.5833 1585.4489 1597.4009 1600.3393 1657.2565 2965.1833 2967.9345 2972.9019 2977.4941 2982.9399 2989.2469 3029.1337 3031.0836 3033.6751 3039.2340 3044.3023 3050.3064 3057.2446 3070.3683 3089.1917 3104.7848 3129.4782 3147.5181 3171.2165 3174.4253 3380.2724</array>
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.87" size="3">0.000051045 -0.000037262 0.000023504</array>
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                        id="a2"
                        x3="1.358586"
                        y3="-1.842897"
                        z3="2.006729"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-1.197118"
                        y3="-0.717923"
                        z3="-2.13015"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-1.239155"
                        y3="-0.948327"
                        z3="2.121175"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-2.495633"
                        y3="-0.367196"
                        z3="-0.210621"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-0.274763"
                        y3="-1.233601"
                        z3="-0.029975"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-3.663956"
                        y3="0.182379"
                        z3="-0.939423"/>
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                        id="a8"
                        x3="-4.966712"
                        y3="-0.184423"
                        z3="-0.186918"/>
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                        id="a9"
                        x3="-3.54191"
                        y3="1.721464"
                        z3="-1.119783"/>
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                        id="a10"
                        x3="-5.121777"
                        y3="0.58277"
                        z3="1.151195"/>
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                        id="a11"
                        x3="-3.681455"
                        y3="2.479044"
                        z3="0.22189"/>
                  <atom elementType="C"
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                        x3="-5.003904"
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                        z3="0.938426"/>
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                        y3="-1.837317"
                        z3="-0.718414"/>
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                        id="a14"
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                        y3="-1.709907"
                        z3="0.237911"/>
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                        y3="-0.748571"
                        z3="-0.874167"/>
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                        x3="0.612751"
                        y3="-3.299799"
                        z3="-1.108556"/>
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                        z3="1.36598"/>
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                        y3="-0.462981"
                        z3="0.088154"/>
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                        z3="-0.193158"/>
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                        z3="0.09824"/>
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                        x3="3.206275"
                        y3="1.952253"
                        z3="-0.330626"/>
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                        z3="-0.180663"/>
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                        x3="-5.006301"
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                        z3="-0.019425"/>
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                        z3="-0.847028"/>
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                        z3="-1.812643"/>
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                        z3="-1.610683"/>
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                        x3="-4.350838"
                        y3="0.252591"
                        z3="1.878469"/>
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                        id="a30"
                        x3="-6.098627"
                        y3="0.332972"
                        z3="1.607493"/>
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                        id="a31"
                        x3="-3.632768"
                        y3="3.570224"
                        z3="0.043242"/>
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                        id="a32"
                        x3="-2.825197"
                        y3="2.226815"
                        z3="0.880413"/>
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                        id="a33"
                        x3="-5.859754"
                        y3="2.460365"
                        z3="0.323466"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-5.071467"
                        y3="2.637259"
                        z3="1.91024"/>
                  <atom elementType="H"
                        id="a35"
                        x3="1.080619"
                        y3="-1.248002"
                        z3="-1.633927"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-2.503326"
                        y3="-0.440392"
                        z3="0.817461"/>
                  <atom elementType="H"
                        id="a37"
                        x3="2.754448"
                        y3="-2.609875"
                        z3="0.140899"/>
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                        id="a38"
                        x3="0.460765"
                        y3="-3.929391"
                        z3="-0.213216"/>
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                        id="a39"
                        x3="-0.290102"
                        y3="-3.346108"
                        z3="-1.739945"/>
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                        id="a40"
                        x3="1.455598"
                        y3="-3.712688"
                        z3="-1.69192"/>
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                        id="a41"
                        x3="4.843855"
                        y3="-1.524844"
                        z3="0.445682"/>
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                        id="a42"
                        x3="1.313437"
                        y3="0.905277"
                        z3="-0.306756"/>
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                        id="a43"
                        x3="6.290773"
                        y3="0.506529"
                        z3="0.206712"/>
                  <atom elementType="H"
                        id="a44"
                        x3="2.761035"
                        y3="2.92682"
                        z3="-0.550085"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a23" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a2 a17" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a4 a17" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a5 a36" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a24" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a26" order="S"/>
                  <bond atomRefs2="a8 a25" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a27" order="S"/>
                  <bond atomRefs2="a9 a28" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a29" order="S"/>
                  <bond atomRefs2="a10 a30" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a32" order="S"/>
                  <bond atomRefs2="a11 a31" order="S"/>
                  <bond atomRefs2="a12 a33" order="S"/>
                  <bond atomRefs2="a12 a34" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a35" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a37" order="S"/>
                  <bond atomRefs2="a16 a40" order="S"/>
                  <bond atomRefs2="a16 a38" order="S"/>
                  <bond atomRefs2="a16 a39" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a41" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a42" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a43" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a22 a44" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">331.71209999999974</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C17H21ClN2O2S/c1-11-15(12-7-9-13(18)10-8-12)23-17(22)20(11)16(21)19-14-5-3-2-4-6-14/h7-11,14-15,19H,2-6H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,12,10,11,8,9,19,20,21,22,13,18,23,7,14,15,17,1,5,6,3,4,2/E:(3,4)(5,6)(7,8)(9,10)/CRV:7.3,8.3,9.3,10.3,12.3,13.3,16.3,17.3,21.1,22.1/rA:44ClSO1O1NNCCCCCCCCC3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s7;s7;s8;s9;s10s11;s6;s2s13;s3s5s6;s13;s2s4s6;s14;s18;s18;s19;s20;s1s21s22;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s5;s14;s16;s16;s16;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
