<?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-KIMIK2034</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000049090</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">12-May-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="S"
                        id="a1"
                        x3="-5.0004"
                        y3="0.5596"
                        z3="0.9195"/>
                  <atom elementType="O"
                        id="a2"
                        x3="1.0791"
                        y3="-1.1154"
                        z3="0.1129"/>
                  <atom elementType="O" id="a3" x3="0.3521" y3="0.4942" z3="1.5893"/>
                  <atom elementType="N" id="a4" x3="4.4120" y3="0.4554" z3="0.0110"/>
                  <atom elementType="C"
                        id="a5"
                        x3="3.0281"
                        y3="0.1825"
                        z3="-0.3753"/>
                  <atom elementType="C"
                        id="a6"
                        x3="5.2220"
                        y3="-0.7572"
                        z3="-0.0991"/>
                  <atom elementType="C"
                        id="a7"
                        x3="4.9730"
                        y3="1.5219"
                        z3="-0.8175"/>
                  <atom elementType="C"
                        id="a8"
                        x3="2.4258"
                        y3="-0.8954"
                        z3="0.5117"/>
                  <atom elementType="C"
                        id="a9"
                        x3="6.6495"
                        y3="-0.5072"
                        z3="0.3568"/>
                  <atom elementType="C"
                        id="a10"
                        x3="4.1434"
                        y3="2.7906"
                        z3="-0.7152"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.1389"
                        y3="-0.3505"
                        z3="0.7335"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.2199"
                        y3="-0.6762"
                        z3="0.2315"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.3036"
                        y3="0.0040"
                        z3="0.7483"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.5795"
                        y3="-0.3011"
                        z3="0.2743"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-1.3562"
                        y3="-1.6480"
                        z3="-0.7385"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.7437"
                        y3="-1.2798"
                        z3="-0.7059"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-2.6321"
                        y3="-1.9532"
                        z3="-1.2124"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-5.6721"
                        y3="1.3367"
                        z3="-0.5770"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-6.9166"
                        y3="2.1392"
                        z3="-0.2480"/>
                  <atom elementType="H"
                        id="a20"
                        x3="2.9479"
                        y3="-0.1149"
                        z3="-1.4298"/>
                  <atom elementType="H"
                        id="a21"
                        x3="2.3958"
                        y3="1.0684"
                        z3="-0.2570"/>
                  <atom elementType="H"
                        id="a22"
                        x3="4.8570"
                        y3="-1.5402"
                        z3="0.5710"/>
                  <atom elementType="H"
                        id="a23"
                        x3="5.2213"
                        y3="-1.1632"
                        z3="-1.1183"/>
                  <atom elementType="H"
                        id="a24"
                        x3="5.0589"
                        y3="1.2225"
                        z3="-1.8697"/>
                  <atom elementType="H"
                        id="a25"
                        x3="5.9742"
                        y3="1.7945"
                        z3="-0.4684"/>
                  <atom elementType="H"
                        id="a26"
                        x3="2.4973"
                        y3="-0.6466"
                        z3="1.5778"/>
                  <atom elementType="H"
                        id="a27"
                        x3="2.9067"
                        y3="-1.8667"
                        z3="0.3726"/>
                  <atom elementType="H"
                        id="a28"
                        x3="7.2290"
                        y3="0.0631"
                        z3="-0.3756"/>
                  <atom elementType="H"
                        id="a29"
                        x3="6.6836"
                        y3="0.0122"
                        z3="1.3207"/>
                  <atom elementType="H"
                        id="a30"
                        x3="7.1673"
                        y3="-1.4647"
                        z3="0.4846"/>
                  <atom elementType="H"
                        id="a31"
                        x3="3.2124"
                        y3="2.7307"
                        z3="-1.2874"/>
                  <atom elementType="H"
                        id="a32"
                        x3="3.9101"
                        y3="3.0433"
                        z3="0.3249"/>
                  <atom elementType="H"
                        id="a33"
                        x3="4.7089"
                        y3="3.6311"
                        z3="-1.1338"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-2.1741"
                        y3="0.7669"
                        z3="1.5116"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-0.5198"
                        y3="-2.1962"
                        z3="-1.1602"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-4.7286"
                        y3="-1.5414"
                        z3="-1.0844"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-2.7607"
                        y3="-2.7165"
                        z3="-1.9743"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-5.9244"
                        y3="0.5686"
                        z3="-1.3142"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-4.9120"
                        y3="1.9927"
                        z3="-1.0136"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-7.3112"
                        y3="2.6049"
                        z3="-1.1572"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-6.7010"
                        y3="2.9406"
                        z3="0.4669"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-7.7063"
                        y3="1.5042"
                        z3="0.1679"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a18" order="S"/>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a20" order="S"/>
                  <bond atomRefs2="a5 a21" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a23" order="S"/>
                  <bond atomRefs2="a6 a22" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a24" order="S"/>
                  <bond atomRefs2="a7 a25" order="S"/>
                  <bond atomRefs2="a8 a26" order="S"/>
                  <bond atomRefs2="a8 a27" order="S"/>
                  <bond atomRefs2="a9 a30" order="S"/>
                  <bond atomRefs2="a9 a29" order="S"/>
                  <bond atomRefs2="a9 a28" order="S"/>
                  <bond atomRefs2="a10 a33" order="S"/>
                  <bond atomRefs2="a10 a32" order="S"/>
                  <bond atomRefs2="a10 a31" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a34" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a35" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a36" order="S"/>
                  <bond atomRefs2="a17 a37" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a39" order="S"/>
                  <bond atomRefs2="a18 a38" order="S"/>
                  <bond atomRefs2="a19 a42" order="S"/>
                  <bond atomRefs2="a19 a41" order="S"/>
                  <bond atomRefs2="a19 a40" order="S"/>
               </bondArray>
               <formula concise="C 15 H 23 N 1 O 2 S 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">258.2309999999999</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/C15H23NO2S/c1-4-16(5-2)10-11-18-15(17)13-8-7-9-14(12-13)19-6-3/h7-9,12H,4-6,10-11H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,10,19,6,7,18,17,15,16,5,8,13,12,14,11,4,3,2,1/E:(1,2)(4,5)/CRV:7.3,8.3,9.3,12.3,13.3,14.3,15.3,17.1/rA:42SOO1NCCCCCCC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s2s5;s6;s7;s2s3;s11;s12;s1s13;s12;s14;s15s16;s1;s18;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s13;s15;s16;s17;s18;s18;s19;s19;s19;/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-9123.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=000049090.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000049090</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="42">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="42">32 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="42">31.9720718 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="42">0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="42">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="42">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="42">1 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 12 12 13 13 14 15 15 16 16 17 18 18 18 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="42">14 18 8 11 11 5 6 7 8 20 21 9 22 23 10 24 25 26 27 28 29 30 31 32 33 12 13 15 14 34 16 17 35 17 36 37 19 38 39 40 41 42</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="42">1.7821 1.8151 1.4216 1.3617 1.2212 1.4625 1.4624 1.4624 1.5203 1.0986 1.0948 1.5192 1.0933 1.0971 1.5193 1.0973 1.0948 1.0971 1.0927 1.0943 1.0955 1.096 1.0944 1.0955 1.0961 1.4847 1.3799 1.3798 1.3949 1.0869 1.3949 1.3949 1.0853 1.3949 1.0871 1.0861 1.5169 1.0941 1.0949 1.0951 1.0954 1.0954</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="42">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="74">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="74">14 8 5 5 6 4 4 4 8 8 20 4 4 4 9 9 22 4 4 4 10 10 24 2 2 2 5 5 26 6 6 6 28 28 29 7 7 7 31 31 32 2 2 3 11 11 13 12 12 14 1 1 13 12 12 17 14 14 17 15 15 16 1 1 1 19 19 38 18 18 18 40 40 41</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="74">1 2 4 4 4 5 5 5 5 5 5 6 6 6 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 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="74">18 11 6 7 7 8 20 21 20 21 21 9 22 23 22 23 23 10 24 25 24 25 25 5 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 3 12 12 13 15 15 14 34 34 13 16 16 17 35 35 17 36 36 16 37 37 19 38 39 38 39 39 40 41 42 41 42 42</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="74">101.7318 116.0588 110.4572 110.4534 110.4617 110.675 111.9094 111.529 109.8261 106.3711 106.2969 111.186 111.271 112.1136 104.3363 109.8936 107.7067 111.1847 111.9803 110.595 109.5814 105.6619 107.584 108.7437 111.6807 104.101 112.355 112.4323 107.2538 112.4889 111.7967 109.5811 108.9853 106.4482 107.272 112.5564 111.8908 109.4446 109.1389 106.3305 107.1922 125.9716 110.7679 123.2604 118.945 118.8549 122.2 118.8991 121.0254 120.0754 120.0416 119.9619 119.9965 118.9011 123.5571 117.5418 120.0063 121.3445 118.647 119.9969 120.0266 119.9764 110.5658 109.8947 109.1708 109.1684 109.8209 108.1818 109.9092 111.5388 111.5392 107.5575 107.5769 108.5561</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="74">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="92">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="92">18 18 14 14 14 11 11 11 8 8 6 6 6 7 7 7 5 5 5 7 7 7 5 5 5 6 6 6 4 4 4 20 20 20 21 21 21 4 4 4 22 22 22 23 23 23 4 4 4 24 24 24 25 25 25 2 2 3 3 11 11 15 15 11 11 13 13 12 12 34 34 1 1 13 13 12 12 35 35 14 14 36 36 1 1 1 38 38 38 39 39 39</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="92">1 1 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 18 18 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="92">14 14 18 18 18 8 8 8 11 11 5 5 5 5 5 5 6 6 6 6 6 6 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 12 12 12 12 13 13 13 13 15 15 15 15 14 14 14 14 16 16 16 16 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="92">13 16 19 38 39 5 26 27 3 12 8 20 21 8 20 21 9 22 23 9 22 23 10 24 25 10 24 25 2 26 27 2 26 27 2 26 27 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 13 15 13 15 14 34 14 34 17 35 17 35 1 16 1 16 17 36 17 36 16 37 16 37 15 37 15 37 40 41 42 40 41 42 40 41 42</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="92">119.9563 -60.0029 -179.9957 59.4247 -59.0739 -90.0012 34.5489 149.951 0.0016 -179.944 59.2702 -63.5842 177.4815 -178.2268 58.9187 -60.0156 -177.5019 -61.6616 59.0343 60.0 175.8403 -63.4638 57.5027 -65.4566 174.5632 -179.997 57.0437 -62.9365 179.2602 55.1091 -66.0046 -56.6833 179.1656 58.0518 57.9504 -66.2007 172.6855 -74.7457 48.263 167.0561 165.212 -71.7793 47.0138 49.9774 172.9861 -68.2208 -75.976 47.3571 166.0207 48.3514 171.6844 -69.652 163.9933 -72.6736 45.99 -179.9455 -0.0565 0.1072 179.9961 179.8884 -0.0589 0.0034 -179.944 -179.8951 0.1102 -0.01 179.9954 -179.9493 0.0098 -0.0015 179.9577 179.9429 -0.6078 -0.0163 179.433 0.0034 -179.8725 179.9983 0.1225 0.0096 179.8855 -179.4544 0.4215 179.8649 60.6639 -60.9098 -59.1233 -178.3242 60.1021 59.3302 -59.8707 178.5556</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="92">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">218</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">252</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301.basis" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="ernie">
                     <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                     <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                     <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                  <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                  <module cmlx:templateRef="natoms">
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">42</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</scalar>
                     <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                     <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l302.basis" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 13530 NPrTT= 66897 LenC2= 10848 LenP2D= 33371.</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= 244 RedAO= T EigKep= 7.60D-04 NBF= 244</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244</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 28 out of a maximum of 218</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
                            size="120">0.00042 0.00049 0.00173 0.00246 0.00439 0.00445 0.00539 0.00554 0.00860 0.00948 0.01324 0.01560 0.01904 0.01947 0.02149 0.02156 0.02161 0.02181 0.02242 0.02261 0.02307 0.02528 0.04278 0.04534 0.04814 0.05160 0.05204 0.05330 0.05515 0.05547 0.05587 0.05610 0.05641 0.05713 0.05723 0.05748 0.05787 0.05884 0.06287 0.08742 0.09530 0.09761 0.10450 0.11764 0.12471 0.12922 0.13121 0.13330 0.13749 0.15310 0.15518 0.15839 0.15940 0.15989 0.16000 0.16009 0.16037 0.16041 0.16052 0.16109 0.16227 0.16427 0.16770 0.18999 0.19992 0.20824 0.21844 0.22089 0.22345 0.22882 0.23289 0.23623 0.24269 0.24798 0.25060 0.25172 0.25336 0.26571 0.27299 0.28788 0.30286 0.30631 0.30898 0.31788 0.33435 0.33892 0.34041 0.34097 0.34123 0.34171 0.34187 0.34207 0.34210 0.34232 0.34238 0.34250 0.34317 0.34334 0.34346 0.34408 0.34422 0.34687 0.34866 0.35107 0.35162 0.35214 0.35295 0.35522 0.37283 0.37942 0.39028 0.41818 0.42712 0.43295 0.46170 0.46676 0.48745 0.50083 0.52049 0.93760</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-4.98469785D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00132792 0.00000125 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000050 0.00000011 0.00000011</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="208">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 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="208">3.48925 3.61343 2.82899 2.63951 2.37757 2.80115 2.80765 2.80710 2.91504 2.09402 2.09372 2.91314 2.09045 2.11735 2.91227 2.11775 2.08784 2.08275 2.08024 2.08749 2.08647 2.09004 2.08835 2.08762 2.09004 2.82213 2.68278 2.68009 2.66501 2.06813 2.67808 2.66703 2.06586 2.67222 2.07028 2.06976 2.89954 2.08423 2.08337 2.08947 2.08721 2.08728 1.73859 2.02393 1.99731 1.98563 1.99658 1.90955 1.93950 1.94045 1.90520 1.90082 1.86739 1.97742 1.87358 1.94944 1.88957 1.90935 1.85942 1.97451 1.93743 1.88106 1.90767 1.89681 1.86239 1.93942 1.90575 1.82078 1.92492 1.94259 1.92784 1.95818 1.92074 1.92317 1.88579 1.87548 1.89885 1.95792 1.92453 1.91994 1.88867 1.87859 1.89239 2.14785 1.95632 2.17900 2.05632 2.13042 2.09644 2.09404 2.07847 2.11067 2.08825 2.10144 2.09287 2.08787 2.08150 2.11380 2.09500 2.08730 2.10075 2.10004 2.09434 2.08872 1.89958 1.87823 1.87323 1.95012 1.95324 1.90631 1.91881 1.94185 1.94266 1.88389 1.88623 1.88846 1.92061 -1.25872 3.10701 0.99074 -1.05911 -1.45037 0.67675 2.73777 -0.00739 3.14013 2.00472 -0.10030 -2.17829 -1.93808 2.24008 0.16209 -2.70591 -0.62071 1.41149 1.24197 -2.95602 -0.92381 1.13330 -1.01873 -3.05238 -2.80916 1.32200 -0.71166 -3.13266 1.03460 -1.11152 -1.00686 -3.12279 1.01427 1.02630 -1.08962 3.04744 -1.13379 0.96651 3.06050 3.07339 -1.10950 0.98449 1.05369 -3.12920 -1.03521 -1.06164 1.04474 3.13108 1.10672 -3.07008 -0.98374 3.13305 -1.04375 1.04259 3.12318 -0.02435 -0.01235 3.12330 -3.13817 0.00355 0.00924 -3.13222 3.13997 0.00467 -0.00770 3.14019 3.10523 0.00119 -0.03650 -3.14054 -3.11688 0.00685 -0.01313 3.11061 -0.00426 -3.13174 3.13091 0.00343 0.01470 -3.14096 -3.10889 0.01863 3.13546 1.04945 -1.05827 -1.07604 3.12114 1.01342 1.06805 -1.01796 -3.12568</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="208">0.00001 -0.00002 -0.00002 0.00002 -0.00003 0.00000 0.00003 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00001 0.00000 -0.00001 -0.00003 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
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                        <array dataType="xsd:double" dictRef="cc:delta.total" size="208">0.00000 -0.00012 -0.00007 0.00002 -0.00002 0.00008 0.00010 0.00007 -0.00005 -0.00002 0.00001 0.00003 -0.00001 -0.00001 -0.00003 0.00001 -0.00002 0.00000 0.00002 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00002 0.00004 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00004 0.00001 0.00000 0.00000 0.00000 0.00000 0.00008 -0.00009 -0.00019 -0.00017 -0.00019 -0.00008 -0.00009 0.00009 0.00000 0.00009 0.00001 0.00007 -0.00008 -0.00006 0.00000 0.00001 0.00005 0.00010 -0.00003 -0.00013 0.00002 -0.00003 0.00007 0.00000 -0.00006 0.00016 -0.00009 -0.00002 0.00002 0.00005 -0.00001 0.00001 0.00003 -0.00004 -0.00004 0.00013 0.00002 -0.00008 0.00002 -0.00004 -0.00005 -0.00009 0.00006 0.00003 -0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00000 -0.00003 0.00003 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00004 -0.00003 0.00000 0.00000 -0.00001 0.00001 0.00007 0.00003 -0.00004 -0.00003 -0.00002 0.00000 -0.00001 0.00002 0.00000 -0.00002 0.00000 0.00169 0.00179 -0.00121 -0.00120 -0.00123 0.00000 -0.00015 -0.00007 0.00013 -0.00004 0.00079 0.00090 0.00090 0.00012 0.00023 0.00023 -0.00106 -0.00107 -0.00108 -0.00040 -0.00041 -0.00042 -0.00075 -0.00083 -0.00082 -0.00142 -0.00149 -0.00148 -0.00056 -0.00043 -0.00038 -0.00073 -0.00059 -0.00054 -0.00067 -0.00054 -0.00049 -0.00025 -0.00019 -0.00025 -0.00020 -0.00014 -0.00019 -0.00027 -0.00021 -0.00026 -0.00052 -0.00040 -0.00050 -0.00047 -0.00035 -0.00045 -0.00040 -0.00027 -0.00038 0.00022 0.00009 0.00005 -0.00008 -0.00011 0.00007 0.00002 0.00020 0.00014 0.00003 0.00001 -0.00010 0.00008 -0.00002 -0.00010 -0.00020 -0.00011 -0.00007 -0.00001 0.00003 -0.00004 -0.00009 0.00007 0.00003 0.00004 0.00008 0.00000 0.00004 -0.00004 -0.00004 -0.00005 0.00002 0.00002 0.00001 -0.00006 -0.00006 -0.00007</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="208">3.48925 3.61331 2.82893 2.63953 2.37755 2.80123 2.80776 2.80717 2.91498 2.09400 2.09373 2.91317 2.09044 2.11735 2.91224 2.11776 2.08782 2.08275 2.08026 2.08747 2.08647 2.09004 2.08836 2.08763 2.09002 2.82218 2.68278 2.68009 2.66502 2.06813 2.67808 2.66704 2.06586 2.67222 2.07029 2.06976 2.89958 2.08424 2.08337 2.08947 2.08721 2.08728 1.73867 2.02384 1.99712 1.98546 1.99639 1.90946 1.93941 1.94054 1.90519 1.90090 1.86740 1.97749 1.87350 1.94939 1.88958 1.90936 1.85947 1.97461 1.93741 1.88093 1.90768 1.89678 1.86246 1.93942 1.90570 1.82094 1.92483 1.94257 1.92786 1.95823 1.92072 1.92318 1.88582 1.87544 1.89881 1.95804 1.92455 1.91986 1.88869 1.87855 1.89234 2.14776 1.95638 2.17904 2.05631 2.13044 2.09643 2.09405 2.07846 2.11067 2.08822 2.10147 2.09288 2.08787 2.08151 2.11378 2.09499 2.08734 2.10072 2.10004 2.09435 2.08871 1.89959 1.87830 1.87326 1.95008 1.95321 1.90629 1.91881 1.94185 1.94268 1.88389 1.88621 1.88846 1.92230 -1.25693 3.10580 0.98954 -1.06034 -1.45037 0.67660 2.73770 -0.00726 3.14010 2.00551 -0.09940 -2.17739 -1.93796 2.24032 0.16232 -2.70697 -0.62178 1.41041 1.24157 -2.95643 -0.92424 1.13255 -1.01956 -3.05320 -2.81058 1.32050 -0.71314 -3.13322 1.03418 -1.11190 -1.00759 -3.12338 1.01373 1.02563 -1.09016 3.04695 -1.13404 0.96631 3.06025 3.07319 -1.10964 0.98429 1.05342 -3.12941 -1.03547 -1.06216 1.04434 3.13058 1.10625 -3.07043 -0.98419 3.13266 -1.04402 1.04221 3.12341 -0.02426 -0.01230 3.12322 -3.13828 0.00363 0.00926 -3.13202 3.14011 0.00470 -0.00769 3.14009 3.10531 0.00117 -0.03660 -3.14074 -3.11699 0.00679 -0.01313 3.11064 -0.00430 -3.13183 3.13099 0.00346 0.01474 -3.14088 -3.10890 0.01867 3.13541 1.04940 -1.05833 -1.07602 3.12115 1.01342 1.06799 -1.01802 -3.12575</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000033 0.000008 0.004961 0.001328</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">-1.014304e-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="42">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="42">1 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 12 12 13 13 14 15 15 16 16 17 18 18 18 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="42">14 18 8 11 11 5 6 7 8 20 21 9 22 23 10 24 25 26 27 28 29 30 31 32 33 12 13 15 14 34 16 17 35 17 36 37 19 38 39 40 41 42</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="42">1.8464 1.9121 1.497 1.3968 1.2582 1.4823 1.4857 1.4855 1.5426 1.1081 1.1079 1.5416 1.1062 1.1205 1.5411 1.1207 1.1048 1.1021 1.1008 1.1046 1.1041 1.106 1.1051 1.1047 1.106 1.4934 1.4197 1.4182 1.4103 1.0944 1.4172 1.4113 1.0932 1.4141 1.0955 1.0953 1.5344 1.1029 1.1025 1.1057 1.1045 1.1045</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="42">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="74">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="74">14 8 5 5 6 4 4 4 8 8 20 4 4 4 9 9 22 4 4 4 10 10 24 2 2 2 5 5 26 6 6 6 28 28 29 7 7 7 31 31 32 2 2 3 11 11 13 12 12 14 1 1 13 12 12 17 14 14 17 15 15 16 1 1 1 19 19 38 18 18 18 40 40 41</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="74">1 2 4 4 4 5 5 5 5 5 5 6 6 6 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 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="74">18 11 6 7 7 8 20 21 20 21 21 9 22 23 22 23 23 10 24 25 24 25 25 5 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 3 12 12 13 15 15 14 34 34 13 16 16 17 35 35 17 36 36 16 37 37 19 38 39 38 39 39 40 41 42 41 42 42</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="74">99.6142 115.9629 114.4375 113.7681 114.3955 109.409 111.1249 111.1798 109.1597 108.9088 106.9936 113.298 107.3482 111.6948 108.2646 109.3978 106.5367 113.1311 111.0067 107.7768 109.3012 108.6792 106.7073 111.1208 109.1916 104.323 110.2896 111.302 110.4573 112.1952 110.0502 110.1897 108.0481 107.4568 108.796 112.1803 110.2673 110.0044 108.2128 107.6351 108.4259 123.0626 112.0887 124.8477 117.8183 122.0639 120.1169 119.9799 119.0877 120.9324 119.6481 120.4038 119.9129 119.626 119.2612 121.1118 120.0345 119.5934 120.3641 120.3232 119.997 119.6749 108.8382 107.6146 107.3282 111.7338 111.9125 109.2236 109.9399 111.26 111.3063 107.9388 108.0732 108.2011</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="74">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="91">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="91">18 18 14 14 14 11 11 11 8 8 6 6 6 7 7 7 5 5 5 7 7 7 5 5 5 6 6 6 4 4 4 20 20 20 21 21 21 4 4 4 22 22 22 23 23 23 4 4 4 24 24 24 25 25 25 2 2 3 3 11 11 15 15 11 11 13 13 12 12 34 34 1 1 13 13 12 12 35 35 14 14 36 36 1 1 1 38 38 38 39 39</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="91">1 1 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 18 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="91">14 14 18 18 18 8 8 8 11 11 5 5 5 5 5 5 6 6 6 6 6 6 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 12 12 12 12 13 13 13 13 15 15 15 15 14 14 14 14 16 16 16 16 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="91">13 16 19 38 39 5 26 27 3 12 8 20 21 8 20 21 9 22 23 9 22 23 10 24 25 10 24 25 2 26 27 2 26 27 2 26 27 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 13 15 13 15 14 34 14 34 17 35 17 35 1 16 1 16 17 36 17 36 16 37 16 37 15 37 15 37 40 41 42 40 41 42 40 41</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="91">110.0429 -72.1194 178.0184 56.7652 -60.6825 -83.0999 38.7751 156.8627 -0.4233 179.9165 114.8622 -5.7468 -124.8068 -111.0438 128.3472 9.2873 -155.0372 -35.5641 80.8725 71.1596 -169.3673 -52.9307 64.9332 -58.3689 -174.8886 -160.9531 75.7448 -40.7749 -179.4882 59.2784 -63.6856 -57.6891 -178.9225 58.1135 58.8027 -62.4307 174.6053 -64.9612 55.3768 175.3535 176.0922 -63.5698 56.4069 60.3721 -179.2899 -59.3132 -60.8277 59.8592 179.3975 63.4106 -175.9026 -56.3642 179.5106 -59.8025 59.7358 178.9452 -1.3951 -0.7078 178.9519 -179.8041 0.2036 0.5293 -179.463 179.9068 0.2677 -0.4412 179.9197 177.9167 0.0682 -2.0912 -179.9396 -178.5841 0.3927 -0.7521 178.2247 -0.2442 -179.4355 179.3881 0.1967 0.8423 -179.9637 -178.1265 1.0674 179.6484 60.1288 -60.6347 -61.6524 178.828 58.0645 61.195 -58.3246</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="91">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S"
                                 id="a1"
                                 x3="-5.0004"
                                 y3="0.5596"
                                 z3="0.9195">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.0791"
                                 y3="-1.1154"
                                 z3="0.1129">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a3" x3="0.3521" y3="0.4942" z3="1.5893">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a4" x3="4.4120" y3="0.4554" z3="0.0110">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="3.0281"
                                 y3="0.1825"
                                 z3="-0.3753">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="5.2220"
                                 y3="-0.7572"
                                 z3="-0.0991">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="4.9730"
                                 y3="1.5219"
                                 z3="-0.8175">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.4258"
                                 y3="-0.8954"
                                 z3="0.5117">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="6.6495"
                                 y3="-0.5072"
                                 z3="0.3568">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="4.1434"
                                 y3="2.7906"
                                 z3="-0.7152">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.1389"
                                 y3="-0.3505"
                                 z3="0.7335">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.2199"
                                 y3="-0.6762"
                                 z3="0.2315">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.3036"
                                 y3="0.0040"
                                 z3="0.7483">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.5795"
                                 y3="-0.3011"
                                 z3="0.2743">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-1.3562"
                                 y3="-1.6480"
                                 z3="-0.7385">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.7437"
                                 y3="-1.2798"
                                 z3="-0.7059">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-2.6321"
                                 y3="-1.9532"
                                 z3="-1.2124">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-5.6721"
                                 y3="1.3367"
                                 z3="-0.5770">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-6.9166"
                                 y3="2.1392"
                                 z3="-0.2480">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.9479"
                                 y3="-0.1149"
                                 z3="-1.4298">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.3958"
                                 y3="1.0684"
                                 z3="-0.2570">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="4.8570"
                                 y3="-1.5402"
                                 z3="0.5710">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="5.2213"
                                 y3="-1.1632"
                                 z3="-1.1183">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="5.0589"
                                 y3="1.2225"
                                 z3="-1.8697">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="5.9742"
                                 y3="1.7945"
                                 z3="-0.4684">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="2.4973"
                                 y3="-0.6466"
                                 z3="1.5778">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.9067"
                                 y3="-1.8667"
                                 z3="0.3726">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="7.2290"
                                 y3="0.0631"
                                 z3="-0.3756">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="6.6836"
                                 y3="0.0122"
                                 z3="1.3207">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="7.1673"
                                 y3="-1.4647"
                                 z3="0.4846">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="3.2124"
                                 y3="2.7307"
                                 z3="-1.2874">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="3.9101"
                                 y3="3.0433"
                                 z3="0.3249">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="4.7089"
                                 y3="3.6311"
                                 z3="-1.1338">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-2.1741"
                                 y3="0.7669"
                                 z3="1.5116">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-0.5198"
                                 y3="-2.1962"
                                 z3="-1.1602">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-4.7286"
                                 y3="-1.5414"
                                 z3="-1.0844">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-2.7607"
                                 y3="-2.7165"
                                 z3="-1.9743">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-5.9244"
                                 y3="0.5686"
                                 z3="-1.3142">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-4.9120"
                                 y3="1.9927"
                                 z3="-1.0136">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-7.3112"
                                 y3="2.6049"
                                 z3="-1.1572">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-6.7010"
                                 y3="2.9406"
                                 z3="0.4669">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-7.7063"
                                 y3="1.5042"
                                 z3="0.1679">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a5 a21" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a23" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a24" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a8 a27" order="S"/>
                           <bond atomRefs2="a9 a30" order="S"/>
                           <bond atomRefs2="a9 a29" order="S"/>
                           <bond atomRefs2="a9 a28" order="S"/>
                           <bond atomRefs2="a10 a33" order="S"/>
                           <bond atomRefs2="a10 a32" order="S"/>
                           <bond atomRefs2="a10 a31" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a34" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a35" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a36" order="S"/>
                           <bond atomRefs2="a17 a37" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a39" order="S"/>
                           <bond atomRefs2="a18 a38" order="S"/>
                           <bond atomRefs2="a19 a42" order="S"/>
                           <bond atomRefs2="a19 a41" order="S"/>
                           <bond atomRefs2="a19 a40" order="S"/>
                        </bondArray>
                        <formula concise="C 15 H 23 N 1 O 2 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">258.2309999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H23NO2S/c1-4-16(5-2)10-11-18-15(17)13-8-7-9-14(12-13)19-6-3/h7-9,12H,4-6,10-11H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,10,19,6,7,18,17,15,16,5,8,13,12,14,11,4,3,2,1/E:(1,2)(4,5)/CRV:7.3,8.3,9.3,12.3,13.3,14.3,15.3,17.1/rA:42SOO1NCCCCCCC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s2s5;s6;s7;s2s3;s11;s12;s1s13;s12;s14;s15s16;s1;s18;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s13;s15;s16;s17;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.8351420 0.1042173 0.0985869</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <array dataType="xsd:double" dictRef="g:alphavirt" size="168">-0.07962 -0.04694 0.00355 0.03300 0.05414 0.06788 0.08224 0.08814 0.09728 0.10231 0.10728 0.11334 0.11666 0.11949 0.12389 0.13010 0.13255 0.14177 0.14352 0.15319 0.15694 0.15723 0.16220 0.16762 0.17457 0.17711 0.18236 0.18501 0.18809 0.19054 0.19587 0.19872 0.20103 0.20485 0.21083 0.21779 0.22232 0.23374 0.23642 0.23863 0.24761 0.25357 0.26127 0.26651 0.27021 0.27811 0.28116 0.28559 0.29049 0.30161 0.30480 0.30833 0.31317 0.31772 0.32599 0.33047 0.33615 0.33849 0.34675 0.35354 0.36210 0.36712 0.37463 0.37781 0.38795 0.39373 0.40764 0.41077 0.41806 0.42052 0.42828 0.43799 0.44613 0.45785 0.46854 0.47011 0.47907 0.48279 0.49584 0.50376 0.51370 0.52672 0.53314 0.53830 0.54410 0.57665 0.60805 0.62594 0.63112 0.64038 0.66060 0.68278 0.69013 0.70884 0.74395 0.75950 0.77465 0.77782 0.80167 0.81364 0.84013 0.85422 0.87120 0.88957 0.90015 0.91098 0.91330 0.92012 0.93427 0.94582 0.95602 0.96521 0.97923 0.98761 1.00962 1.01770 1.03227 1.04228 1.06117 1.07087 1.07582 1.07817 1.08486 1.08824 1.09632 1.10187 1.12350 1.13472 1.13813 1.15000 1.18039 1.18273 1.23276 1.28278 1.28493 1.29699 1.31080 1.31221 1.34074 1.35194 1.39751 1.48111 1.54604 1.70608 1.78886 5.15537 5.18190 5.27677 7.47148 22.29502 22.49193 22.50279 22.51839 22.55346 22.55957 22.57317 22.60353 22.63951 22.64748 22.65718 22.66129 22.67677 22.70835 22.80859 31.54905 41.53050 41.56463 191.73202</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="244">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="cc:occupation"
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                             dataType="xsd:double"
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                  <module cmlx:templateRef="l601.grossorbpop">
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                  </module>
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                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-12165.4655 -1366.5081 -589.9344 -72.5692 323.6996 100.4735 19.0452 101.8444 2.2324 -2243.9013 -2273.4362 -309.8609 -36.1849 61.4991 43.8052</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="S"
                                 id="a1"
                                 x3="-5.034836"
                                 y3="1.121406"
                                 z3="0.691563">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.077211"
                                 y3="-1.118489"
                                 z3="0.51307">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="0.441526"
                                 y3="1.08978"
                                 z3="0.926406">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="4.497717"
                                 y3="0.2555"
                                 z3="-0.408935">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="3.078932"
                                 y3="-0.119334"
                                 z3="-0.618162">
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                                 x3="-3.65935"
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                           <atom elementType="C"
                                 id="a15"
                                 x3="-1.54295"
                                 y3="-1.949335"
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                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.940193"
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                                 x3="-2.881633"
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                                 x3="-5.626757"
                                 y3="1.304591"
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                                 id="a19"
                                 x3="-6.832716"
                                 y3="2.252675"
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                                 id="a35"
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                                 id="a36"
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                           <atom elementType="H"
                                 id="a37"
                                 x3="-3.105384"
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                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-5.887848"
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                                 z3="-1.486641">
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                           </atom>
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                                 id="a39"
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                                 y3="1.697125"
                                 z3="-1.702268">
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                           </atom>
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                                 id="a40"
                                 x3="-7.186414"
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                                 z3="-2.190725">
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                                 id="a41"
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                                 z3="-0.759834">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-7.670375"
                                 y3="1.857706"
                                 z3="-0.548551">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a5 a21" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a23" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a24" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a8 a27" order="S"/>
                           <bond atomRefs2="a9 a30" order="S"/>
                           <bond atomRefs2="a9 a28" order="S"/>
                           <bond atomRefs2="a9 a29" order="S"/>
                           <bond atomRefs2="a10 a33" order="S"/>
                           <bond atomRefs2="a10 a31" order="S"/>
                           <bond atomRefs2="a10 a32" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a34" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a35" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a36" order="S"/>
                           <bond atomRefs2="a17 a37" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a38" order="S"/>
                           <bond atomRefs2="a18 a39" order="S"/>
                           <bond atomRefs2="a19 a40" order="S"/>
                           <bond atomRefs2="a19 a42" order="S"/>
                           <bond atomRefs2="a19 a41" order="S"/>
                        </bondArray>
                        <formula concise="C 15 H 23 N 1 O 2 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">258.2309999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H23NO2S/c1-4-16(5-2)10-11-18-15(17)13-8-7-9-14(12-13)19-6-3/h7-9,12H,4-6,10-11H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,10,19,6,7,18,17,15,16,5,8,13,12,14,11,4,3,2,1/E:(1,2)(4,5)/CRV:7.3,8.3,9.3,12.3,13.3,14.3,15.3,17.1/rA:42SOO1NCCCCCCC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s2s5;s6;s7;s2s3;s11;s12;s1s13;s12;s14;s15s16;s1;s18;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s13;s15;s16;s17;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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3.104707 4.372313 3.132664 4.481066 3.885411 1.787470 0.000000 12.923790 6.674963 7.758636 3.473911 4.627217 2.185529 4.150504 5.387361 1.106000 5.439405 7.711019 8.971182 10.141325 11.367500 9.196944 11.547592 10.535567 13.401667 14.782662 4.573100 5.450290 2.475311 2.518655 4.643076 3.666368 5.776417 5.008418 1.782274 1.797000 0.000000 8.079676 3.934123 2.808721 2.830455 2.804171 4.280221 2.209567 3.079291 5.067296 1.105108 3.725567 5.140982 5.643701 7.046980 6.236954 7.881062 7.528465 8.838409 9.966998 3.863423 2.325729 4.875898 4.671304 2.572927 3.103348 2.464831 3.986823 4.975802 5.098649 6.122802 0.000000 9.562285 4.773443 4.176923 2.793743 3.470197 4.053726 2.185155 3.529407 4.287812 1.104719 4.922627 6.402877 7.054104 8.461723 7.361778 9.206374 8.718912 10.472379 11.619824 4.538645 3.524308 4.756705 4.689009 3.105250 2.503174 2.760539 4.038849 4.062689 4.079238 5.393443 1.790196 0.000000 9.614532 5.647557 4.549351 3.471363 4.066004 4.651953 2.182755 4.600484 5.046411 1.106001 5.508907 6.910912 7.331170 8.722322 8.012639 9.618145 9.300402 10.309608 11.331792 5.059906 3.680761 5.532017 4.893746 2.494911 2.499409 3.981108 5.336580 4.570766 5.191311 6.091455 1.784677 1.793327 0.000000 2.962364 4.044599 2.546700 6.798321 5.576341 8.061033 6.949917 5.052279 9.288678 6.233934 2.673598 2.173439 1.094409 2.184783 3.443759 3.446223 3.922540 4.050654 5.224091 5.992436 4.925265 8.033612 8.378987 6.911609 8.021312 4.906126 5.940595 9.596884 9.220483 10.176641 5.132348 6.606428 6.717425 0.000000 5.774997 2.408668 4.019340 5.987064 4.610230 6.656705 7.006025 3.818334 7.891594 7.023178 2.763056 2.173062 3.444101 3.929118 1.093207 3.447834 2.186640 6.413490 7.932081 4.359826 4.765384 6.041396 7.124927 7.181799 7.973034 4.491948 3.980727 8.651931 7.724990 8.453274 6.230901 7.177582 7.977173 4.336563 0.000000 2.962604 6.111351 6.193354 9.702214 8.252508 10.594962 10.334840 7.590663 11.930664 9.995511 5.414147 3.921649 3.437019 2.177631 3.444450 1.095546 2.183129 3.344254 4.582279 8.143961 7.925218 10.145891 10.892357 10.278347 11.415081 7.907993 8.058610 12.540307 11.829577 12.580906 8.958275 10.294603 10.685243 4.349716 4.357021 0.000000 5.015504 4.831208 5.850686 8.441341 7.013813 9.093366 9.372561 6.298542 10.376335 9.306497 4.720080 3.440061 3.923514 3.442614 2.176493 2.175497 1.095270 5.413470 6.836328 6.697708 6.992544 8.450311 9.458127 9.426378 10.384170 6.871192 6.492926 11.138620 10.237444 10.891492 8.406399 9.517142 10.177232 5.017802 2.523821 2.510185 0.000000 2.479749 7.383707 6.819800 10.441421 9.018431 11.387280 10.772935 8.731584 12.824256 10.414720 6.403512 5.100135 4.136140 2.974206 5.156950 3.073471 4.274501 1.102930 2.196372 8.942503 8.391534 11.121432 11.462723 10.461908 11.876967 8.986311 9.443875 13.276771 12.911954 13.509156 9.340851 10.943339 10.886127 4.590396 6.148107 2.721993 4.794515 0.000000 2.475382 6.864866 5.876131 9.476380 8.137336 10.494831 9.602130 8.038484 11.926698 9.197475 5.737800 4.725620 3.638074 3.007053 5.213367 3.730890 4.786810 1.102473 2.198254 8.173586 7.352894 10.386513 10.495777 9.200018 10.693871 8.201778 8.896542 12.256786 12.090517 12.665742 8.132775 9.826506 9.544492 3.723914 6.202838 3.881333 5.562845 1.797948 0.000000 3.809556 9.370945 8.340157 12.008053 10.680854 13.018081 12.072488 10.574325 14.458511 11.618592 8.235223 7.141258 5.972161 5.044910 7.484633 5.523932 6.760751 2.175783 1.105700 10.696057 9.875373 12.909584 12.972748 11.619439 13.152879 10.706205 11.417785 14.766094 14.637021 15.188471 10.554373 12.256709 11.875840 6.021111 8.494374 5.195757 7.338115 2.549611 2.549086 0.000000 2.998876 8.897374 7.526480 11.469363 10.219735 12.621927 11.412977 10.009707 13.981014 10.757312 7.624854 6.667746 5.328868 4.587611 7.288050 5.450786 6.757442 2.191628 1.104503 10.417539 9.376909 12.609562 12.663427 11.040980 12.476947 9.964076 10.906807 14.212930 14.088247 14.804332 9.682181 11.332033 10.942421 5.116940 8.353018 5.323348 7.522923 3.115901 2.550513 1.787397 0.000000 3.004344 9.300808 8.280588 12.273916 10.929827 13.368265 12.408656 10.570940 14.749235 11.809672 8.134744 6.936418 5.678949 4.566403 7.247073 5.025388 6.405547 2.192238 1.104540 11.026780 10.206789 13.217083 13.470335 12.106591 13.499089 10.615721 11.354671 15.096062 14.794797 15.527163 10.711942 12.308303 12.124714 5.775594 8.311510 4.551455 6.975523 2.547180 3.117528 1.788950 1.789428 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.7744416 0.1022973 0.0955504</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= 227 227 227 227 227 MxSgAt= 42 MxSgA2= 42.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="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= 13530 NPrTT= 66897 LenC2= 10800 LenP2D= 33000.</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= 244 RedAO= T EigKep= 8.86D-04 NBF= 244</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244</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= 225 225 225 225 226 MxSgAt= 42 MxSgA2= 42.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1187.05762753232</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1187.10547330638</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.047845774069</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1187.34550868815</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.240035381763</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1186.32753290640</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.017975781751</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1187.37936690319</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.051833996792</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1187.48902859633</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.109661693137</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1187.49025021718</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001221620857</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1187.49048479818</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000234581002</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1187.49051261552</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000027817336</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1187.49060694598</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000094330460</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1187.49060569945</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001246529</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1187.49060739280</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001693346</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1187.49060735034</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000042457</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1187.49060742498</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000074636</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1187.49060742729</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002317</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1187.49060742735</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000060</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1187.49060742735</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000001</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1187.49060743</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.183962895906e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.789359863682e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.915795270852e+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">Keep J ints in memory in canonical form, NReq=454274105.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      200170 IEndB=      200170 NGot=   939524096 MDV=   492602932</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   492602932 LenY=   492542955</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  29890 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">2.28896174e-01 -4.07851455e-01 -1.57941688e+00</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="42">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="42">16 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010165836 0.000866522 0.038222739</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010633209 -0.014036199 -0.009950988</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.017801911 0.033645749 0.035970948</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002974214 -0.001047576 0.002569629</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005002865 0.001534850 0.011064704</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012861574 -0.001886710 0.016142162</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000227962 0.017171587 0.010226841</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.025915609 -0.009506639 0.003975362</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012968963 -0.004142645 -0.002883729</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001694878 0.011382884 -0.006947516</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.036235891 -0.014907757 -0.020485004</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.033818770 0.000959623 0.007654617</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.015390512 0.011706651 0.011041870</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000196261 0.002079892 -0.003145128</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006363668 -0.022080068 -0.022860042</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007042614 -0.008716290 -0.009178408</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002003812 -0.006140478 -0.007314031</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005195421 0.008562385 -0.023395589</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004697306 0.002964804 0.002633829</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001184754 -0.006746519 -0.013294920</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000736941 0.006402243 0.002478945</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008454409 -0.003221717 0.002480799</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000913795 -0.005904677 -0.014225646</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001818613 -0.004965617 -0.014480868</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006036656 -0.004672847 0.002806905</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000262395 0.006877572 0.003660250</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003013333 -0.004881728 -0.002380566</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004157644 0.004383742 -0.002612054</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002220804 0.003690215 0.004120172</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003780859 -0.005945955 0.000597733</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006390033 0.000627461 -0.001572992</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001245642 -0.001358094 0.005557738</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003112420 0.005572589 -0.002908187</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003044558 0.003449865 0.002708197</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007526809 0.001695019 0.002750601</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006582580 0.000120658 0.000280827</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001283076 -0.004422220 -0.004282346</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000046898 -0.005107533 -0.004740117</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005128504 0.002453241 -0.002698218</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002121309 0.002746597 -0.005636983</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000632080 0.003961766 0.004697270</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004311418 -0.003164646 0.003351194</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.038222739</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.010623092</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">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">-1187.51873921990</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1187.51902382241</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000284602508</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1187.51902496183</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001139425</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1187.51902602569</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001063856</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1187.51904970368</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000023677994</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1187.51904807925</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001624430</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1187.51905007741</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001998156</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1187.51905007049</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000006920</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1187.51905010017</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000029681</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1187.51905010095</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000783</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1187.51905010097</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000019</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1187.51905010102</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000044</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">-1187.51905010</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">12</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.182399826613e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.733343468743e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.888953083905e+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">Keep J ints in memory in canonical form, NReq=454274105.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      200170 IEndB=      200170 NGot=   939524096 MDV=   492602932</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   492602932 LenY=   492542955</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  29890 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="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="244">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="244">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="244">-88.077383 -18.803700 -18.758031 -13.985963 -10.028491 -9.946156 -9.943125 -9.932256 -9.928437 -9.924059 -9.921125 -9.921046 -9.920641 -9.920238 -9.919765 -9.914610 -9.896604 -9.882080 -9.873109 -7.678399 -5.701915 -5.697232 -5.686914 -1.004029 -0.926522 -0.833330 -0.797039 -0.734597 -0.709515 -0.692259 -0.689000 -0.681434 -0.643043 -0.628150 -0.596375 -0.564287 -0.557148 -0.553366 -0.536512 -0.505426 -0.495348 -0.472541 -0.446065 -0.432754 -0.428905 -0.419916 -0.408613 -0.405611 -0.402631 -0.393700 -0.392143 -0.389092 -0.385828 -0.366356 -0.359489 -0.352110 -0.350752 -0.341697 -0.335145 -0.331154 -0.325438 -0.318363 -0.317670 -0.310473 -0.305801 -0.303027 -0.297176 -0.291564 -0.283736 -0.281558 -0.255435 -0.240590 -0.236576 -0.228697 -0.191508 -0.158746 -0.089344 -0.053722 -0.008092 0.014892 0.029785 0.051205 0.088257 0.090462 0.091246 0.096373 0.099056 0.105121 0.107588 0.114482 0.116189 0.124386 0.129308 0.131932 0.142872 0.144543 0.149405 0.155385 0.158041 0.162036 0.168165 0.171989 0.174961 0.176503 0.180230 0.186150 0.190244 0.192201 0.196337 0.200556 0.205350 0.206589 0.212949 0.217526 0.226713 0.229274 0.237146 0.244095 0.253963 0.257495 0.265067 0.272895 0.277849 0.282667 0.287027 0.291214 0.297191 0.304389 0.304880 0.308289 0.312839 0.317909 0.323404 0.330638 0.338336 0.349003 0.355774 0.365732 0.368994 0.370577 0.383785 0.392082 0.393923 0.397642 0.401013 0.408657 0.410023 0.417206 0.422323 0.443580 0.452091 0.453207 0.466115 0.468993 0.483611 0.484626 0.489859 0.505205 0.518624 0.524425 0.534925 0.558415 0.582133 0.598125 0.606426 0.626764 0.631457 0.673836 0.679296 0.718111 0.735359 0.744236 0.766958 0.783307 0.796639 0.810689 0.833354 0.843164 0.849973 0.868166 0.888758 0.890198 0.908078 0.918021 0.927742 0.936985 0.949208 0.952611 0.969816 0.975623 0.998564 1.007821 1.021206 1.032621 1.050520 1.055660 1.065848 1.067448 1.082277 1.090432 1.090566 1.100674 1.113288 1.117784 1.142700 1.155103 1.173512 1.196364 1.215838 1.221313 1.263335 1.277800 1.288473 1.310559 1.323998 1.347960 1.397794 1.465673 1.510019 1.704158 1.774425 5.150960 5.179083 5.257841 7.447094 22.280136 22.477325 22.491060 22.506991 22.524552 22.548124 22.560114 22.597304 22.625878 22.627134 22.645646 22.654860 22.658177 22.687110 22.771086 31.536630 41.522468 41.562817 191.695587</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="244">121.096181 29.115674 29.117002 22.049826 15.956100 15.958135 15.955868 15.953534 15.958529 15.955116 15.957853 15.955152 15.954924 15.959577 15.953714 15.959327 15.957528 15.957108 15.956759 18.392761 17.452665 17.460141 17.473569 2.479571 2.808439 1.727945 1.526369 1.683347 1.588000 1.570309 1.510252 1.444413 1.571624 1.864984 1.635556 1.514034 1.393048 1.497301 1.557559 1.338197 1.771434 1.313025 1.233370 1.368733 1.276521 1.347393 1.025325 1.346161 1.187733 1.895935 1.201042 1.206797 1.318178 1.262303 1.158892 1.309559 1.308414 1.327967 1.128411 1.205195 1.410048 1.074909 1.218544 1.407272 1.461100 1.385981 1.405825 1.415378 1.397240 1.658647 2.246523 1.310231 1.378698 2.437187 1.863307 1.718650 1.772178 1.465619 1.891897 1.936932 2.236380 2.117816 1.212317 1.223903 1.289064 1.050365 1.418263 1.039886 1.341613 1.268551 1.272026 1.641256 1.272546 1.206667 1.217731 1.301656 1.316401 1.310642 1.134699 1.523600 1.148475 1.188976 1.093333 1.047008 1.136284 1.069723 1.266775 1.390614 1.190211 1.567282 1.315441 1.276609 1.153338 1.374422 1.290150 1.514389 1.747665 1.308295 1.221294 1.371556 1.390600 1.398682 1.587184 1.487213 1.420901 1.364510 1.341165 1.635151 1.533308 1.532876 1.365472 1.411300 1.648435 1.680767 1.625597 1.651835 1.882209 1.711700 1.649290 1.851200 2.312225 2.271360 1.992235 2.061671 2.108849 2.045109 2.180284 1.981204 2.019671 2.106520 2.049851 2.098277 1.964559 2.389567 1.790403 2.115306 1.853019 2.148093 2.259165 2.305282 1.957559 2.300242 2.367211 2.095640 2.964131 2.733050 2.505013 2.426383 2.362314 2.611509 2.684521 2.595715 2.316745 2.456709 2.422958 2.538884 2.635293 2.635416 2.603104 2.683594 2.981420 2.924875 2.980030 2.951916 2.790667 2.939010 2.998469 2.932379 2.899136 2.992712 2.875599 2.913659 2.956804 3.000884 2.651409 2.979731 2.631001 2.545118 2.585731 2.877859 2.580750 2.680303 2.616618 2.622292 2.603218 2.642722 2.703237 2.782828 2.901376 2.680320 2.624126 2.912714 2.853015 2.766988 2.898323 2.710304 2.944854 2.950288 3.908550 5.022562 5.294133 13.879221 13.841138 13.882884 29.750380 57.408571 57.409782 57.404729 57.406616 57.403995 57.406049 57.409722 57.402789 57.381130 57.384951 57.381902 57.381997 57.390952 57.396806 57.382072 80.072117 105.848268 105.840061 495.232635</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.182399826613D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT8633.100S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-05-12T16:01:26.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="42">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="42">S O O N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="42">0.235528 -0.248093 -0.223504 -0.046271 -0.348809 -0.317480 -0.326685 -0.366002 -0.742889 -0.742545 0.176063 0.216424 -0.386665 -0.200411 -0.346058 -0.204996 -0.223796 -0.634043 -0.655431 0.187941 0.262271 0.216422 0.182829 0.180423 0.231503 0.247612 0.237818 0.223661 0.237847 0.216730 0.222945 0.241815 0.218923 0.298330 0.279607 0.253122 0.237152 0.251602 0.268742 0.224785 0.233664 0.229919</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="71">-9.94616 -9.94313 -9.93226 -9.92844 -9.92406 -9.92113 -9.92105 -9.92064 -9.92024 -9.91976 -9.91461 -9.89660 -9.88208 -9.87311 -7.67840 -5.70192 -5.69723 -5.68691 -1.00403 -0.92652 -0.83333 -0.79704 -0.73460 -0.70951 -0.69226 -0.68900 -0.68143 -0.64304 -0.62815 -0.59637 -0.56429 -0.55715 -0.55337 -0.53651 -0.50543 -0.49535 -0.47254 -0.44606 -0.43275 -0.42891 -0.41992 -0.40861 -0.40561 -0.40263 -0.39370 -0.39214 -0.38909 -0.38583 -0.36636 -0.35949 -0.35211 -0.35075 -0.34170 -0.33515 -0.33115 -0.32544 -0.31836 -0.31767 -0.31047 -0.30580 -0.30303 -0.29718 -0.29156 -0.28374 -0.28156 -0.25543 -0.24059 -0.23658 -0.22870 -0.19151 -0.15875</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="168">-0.08934 -0.05372 -0.00809 0.01489 0.02978 0.05120 0.08826 0.09046 0.09125 0.09637 0.09906 0.10512 0.10759 0.11448 0.11619 0.12439 0.12931 0.13193 0.14287 0.14454 0.14940 0.15538 0.15804 0.16204 0.16817 0.17199 0.17496 0.17650 0.18023 0.18615 0.19024 0.19220 0.19634 0.20056 0.20535 0.20659 0.21295 0.21753 0.22671 0.22927 0.23715 0.24409 0.25396 0.25750 0.26507 0.27290 0.27785 0.28267 0.28703 0.29121 0.29719 0.30439 0.30488 0.30829 0.31284 0.31791 0.32340 0.33064 0.33834 0.34900 0.35577 0.36573 0.36899 0.37058 0.38378 0.39208 0.39392 0.39764 0.40101 0.40866 0.41002 0.41721 0.42232 0.44358 0.45209 0.45321 0.46611 0.46899 0.48361 0.48463 0.48986 0.50520 0.51862 0.52443 0.53493 0.55841 0.58213 0.59813 0.60643 0.62676 0.63146 0.67384 0.67930 0.71811 0.73536 0.74424 0.76696 0.78331 0.79664 0.81069 0.83335 0.84316 0.84997 0.86817 0.88876 0.89020 0.90808 0.91802 0.92774 0.93698 0.94921 0.95261 0.96982 0.97562 0.99856 1.00782 1.02121 1.03262 1.05052 1.05566 1.06585 1.06745 1.08228 1.09043 1.09057 1.10067 1.11329 1.11778 1.14270 1.15510 1.17351 1.19636 1.21584 1.22131 1.26334 1.27780 1.28847 1.31056 1.32400 1.34796 1.39779 1.46567 1.51002 1.70416 1.77442 5.15096 5.17908 5.25784 7.44709 22.28014 22.47733 22.49106 22.50699 22.52455 22.54812 22.56011 22.59730 22.62588 22.62713 22.64565 22.65486 22.65818 22.68711 22.77109 31.53663 41.52247 41.56282 191.69559</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="244">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="244">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="244">-88.07738 -18.80370 -18.75803 -13.98596 -10.02849 -9.94616 -9.94313 -9.93226 -9.92844 -9.92406 -9.92113 -9.92105 -9.92064 -9.92024 -9.91976 -9.91461 -9.89660 -9.88208 -9.87311 -7.67840 -5.70192 -5.69723 -5.68691 -1.00403 -0.92652 -0.83333 -0.79704 -0.73460 -0.70951 -0.69226 -0.68900 -0.68143 -0.64304 -0.62815 -0.59637 -0.56429 -0.55715 -0.55337 -0.53651 -0.50543 -0.49535 -0.47254 -0.44606 -0.43275 -0.42891 -0.41992 -0.40861 -0.40561 -0.40263 -0.39370 -0.39214 -0.38909 -0.38583 -0.36636 -0.35949 -0.35211 -0.35075 -0.34170 -0.33515 -0.33115 -0.32544 -0.31836 -0.31767 -0.31047 -0.30580 -0.30303 -0.29718 -0.29156 -0.28374 -0.28156 -0.25543 -0.24059 -0.23658 -0.22870 -0.19151 -0.15875 -0.08934 -0.05372 -0.00809 0.01489 0.02978 0.05120 0.08826 0.09046 0.09125 0.09637 0.09906 0.10512 0.10759 0.11448 0.11619 0.12439 0.12931 0.13193 0.14287 0.14454 0.14940 0.15538 0.15804 0.16204 0.16817 0.17199 0.17496 0.17650 0.18023 0.18615 0.19024 0.19220 0.19634 0.20056 0.20535 0.20659 0.21295 0.21753 0.22671 0.22927 0.23715 0.24409 0.25396 0.25750 0.26507 0.27290 0.27785 0.28267 0.28703 0.29121 0.29719 0.30439 0.30488 0.30829 0.31284 0.31791 0.32340 0.33064 0.33834 0.34900 0.35577 0.36573 0.36899 0.37058 0.38378 0.39208 0.39392 0.39764 0.40101 0.40866 0.41002 0.41721 0.42232 0.44358 0.45209 0.45321 0.46611 0.46899 0.48361 0.48463 0.48986 0.50520 0.51862 0.52443 0.53493 0.55841 0.58213 0.59813 0.60643 0.62676 0.63146 0.67384 0.67930 0.71811 0.73536 0.74424 0.76696 0.78331 0.79664 0.81069 0.83335 0.84316 0.84997 0.86817 0.88876 0.89020 0.90808 0.91802 0.92774 0.93698 0.94921 0.95261 0.96982 0.97562 0.99856 1.00782 1.02121 1.03262 1.05052 1.05566 1.06585 1.06745 1.08228 1.09043 1.09057 1.10067 1.11329 1.11778 1.14270 1.15510 1.17351 1.19636 1.21584 1.22131 1.26334 1.27780 1.28847 1.31056 1.32400 1.34796 1.39779 1.46567 1.51002 1.70416 1.77442 5.15096 5.17908 5.25784 7.44709 22.28014 22.47733 22.49106 22.50699 22.52455 22.54812 22.56011 22.59730 22.62588 22.62713 22.64565 22.65486 22.65818 22.68711 22.77109 31.53663 41.52247 41.56282 191.69559</array>
                        <matrix cols="244"
                                dataType="xsd:double"
                                dictRef="g:orbitalcoeff"
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                     </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>
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="42">S O O N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="42">0.175027 -0.280566 -0.259098 -0.097378 -0.385725 -0.327637 -0.326313 -0.300068 -0.672390 -0.696131 0.197287 0.226713 -0.368527 -0.177403 -0.344708 -0.215563 -0.208015 -0.592647 -0.646529 0.218531 0.242930 0.207294 0.184383 0.184912 0.204456 0.251092 0.226586 0.210521 0.225719 0.208546 0.253007 0.217382 0.205297 0.294333 0.274074 0.253288 0.233457 0.254132 0.264846 0.223033 0.232383 0.229465</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
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               <property>
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                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">8.50407918e-02 -7.27183075e-01 -1.25408970e+00</array>
                  </module>
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               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
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                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">0.2162 -1.8483 -3.1876</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.6910</scalar>
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            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
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                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">6.559E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.152E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">8.271595,-1.7035366,-6.5680584,1.0962828,5.0552531,-1.9436588</scalar>
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                         size="3"
                         units="nonsi:debye">0.0850408 -0.7271831 -1.2540897</array>
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                        id="a1"
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                     </property>
                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <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>
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                     </property>
                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">0.000003478 -0.000001995 -0.000002328</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">0.000007369 0.000004642 0.000001575</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">-0.000005021 0.000009475 0.000000830</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">-0.000002408 0.000001074 0.000004316</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">-0.000001159 -0.000004771 0.000003371</array>
                     </property>
                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                        <array dataType="xsd:double" id="a1.36" size="3">0.000000488 -0.000001079 -0.000003231</array>
                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.38" size="3">-0.000006346 0.000002393 -0.000003488</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.39" size="3">-0.000002266 -0.000002574 0.000001809</array>
                     </property>
                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.41" size="3">-0.000004580 -0.000002925 -0.000000170</array>
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                        x3="1.07721118"
                        y3="-1.11848931"
                        z3="0.51307043"/>
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                        id="a3"
                        x3="0.44152559"
                        y3="1.08978028"
                        z3="0.92640582"/>
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                        x3="4.49771682"
                        y3="0.2555001"
                        z3="-0.40893452"/>
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                        id="a5"
                        x3="3.07893207"
                        y3="-0.1193338"
                        z3="-0.61816248"/>
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                        x3="5.4662498"
                        y3="-0.52773636"
                        z3="-1.21882754"/>
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                        id="a7"
                        x3="4.7368192"
                        y3="1.72156992"
                        z3="-0.41527235"/>
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                        id="a8"
                        x3="2.50832102"
                        y3="-0.71440889"
                        z3="0.68560659"/>
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                        x3="6.87460455"
                        y3="-0.58797752"
                        z3="-0.59486127"/>
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                        x3="4.05193743"
                        y3="2.45173923"
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                        x3="0.13244511"
                        y3="-0.1000569"
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                        x3="3.02392113"
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                        z3="-0.5538073"/>
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                        x3="7.52914386"
                        y3="-1.24908012"
                        z3="-1.19299017"/>
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                        id="a31"
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                        y3="2.33208965"
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                        x3="4.42523343"
                        y3="2.06248241"
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                        y3="3.53455429"
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                        x3="-2.08786385"
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                        z3="0.8520651"/>
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                        id="a35"
                        x3="-0.71525661"
                        y3="-2.65512939"
                        z3="0.03612306"/>
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                        id="a36"
                        x3="-4.98085541"
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                        z3="0.0360738"/>
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                        id="a37"
                        x3="-3.10538391"
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                        id="a38"
                        x3="-5.88784769"
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                        z3="-1.48664148"/>
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                        id="a39"
                        x3="-4.77863922"
                        y3="1.69712476"
                        z3="-1.70226809"/>
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                        id="a40"
                        x3="-7.18641384"
                        y3="2.37673531"
                        z3="-2.190725"/>
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                        id="a41"
                        x3="-6.56792874"
                        y3="3.25127263"
                        z3="-0.75983368"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-7.67037454"
                        y3="1.85770638"
                        z3="-0.54855127"/>
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               <bondArray>
                  <bond atomRefs2="a1 a18" order="S"/>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a20" order="S"/>
                  <bond atomRefs2="a5 a21" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a23" order="S"/>
                  <bond atomRefs2="a6 a22" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a24" order="S"/>
                  <bond atomRefs2="a7 a25" order="S"/>
                  <bond atomRefs2="a8 a26" order="S"/>
                  <bond atomRefs2="a8 a27" order="S"/>
                  <bond atomRefs2="a9 a30" order="S"/>
                  <bond atomRefs2="a9 a28" order="S"/>
                  <bond atomRefs2="a9 a29" order="S"/>
                  <bond atomRefs2="a10 a33" order="S"/>
                  <bond atomRefs2="a10 a31" order="S"/>
                  <bond atomRefs2="a10 a32" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a34" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a35" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a36" order="S"/>
                  <bond atomRefs2="a17 a37" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a38" order="S"/>
                  <bond atomRefs2="a18 a39" order="S"/>
                  <bond atomRefs2="a19 a40" order="S"/>
                  <bond atomRefs2="a19 a42" order="S"/>
                  <bond atomRefs2="a19 a41" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">258.2309999999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C15H23NO2S/c1-4-16(5-2)10-11-18-15(17)13-8-7-9-14(12-13)19-6-3/h7-9,12H,4-6,10-11H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,10,19,6,7,18,17,15,16,5,8,13,12,14,11,4,3,2,1/E:(1,2)(4,5)/CRV:7.3,8.3,9.3,12.3,13.3,14.3,15.3,17.1/rA:42SOO1NCCCCCCC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s2s5;s6;s7;s2s3;s11;s12;s1s13;s12;s14;s15s16;s1;s18;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s13;s15;s16;s17;s18;s18;s19;s19;s19;/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-KIMIK2034</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000049090</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">12-May-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">120</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C15H23NO2S)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="S"
                        id="a1"
                        x3="-5.03484"
                        y3="1.12141"
                        z3="0.69156"/>
                  <atom elementType="O"
                        id="a2"
                        x3="1.07721"
                        y3="-1.11849"
                        z3="0.51307"/>
                  <atom elementType="O"
                        id="a3"
                        x3="0.44153"
                        y3="1.08978"
                        z3="0.92641"/>
                  <atom elementType="N"
                        id="a4"
                        x3="4.49772"
                        y3="0.2555"
                        z3="-0.40894"/>
                  <atom elementType="C"
                        id="a5"
                        x3="3.07893"
                        y3="-0.11933"
                        z3="-0.61816"/>
                  <atom elementType="C"
                        id="a6"
                        x3="5.46625"
                        y3="-0.52774"
                        z3="-1.21883"/>
                  <atom elementType="C"
                        id="a7"
                        x3="4.73682"
                        y3="1.72157"
                        z3="-0.41527"/>
                  <atom elementType="C"
                        id="a8"
                        x3="2.50832"
                        y3="-0.71441"
                        z3="0.68561"/>
                  <atom elementType="C"
                        id="a9"
                        x3="6.87461"
                        y3="-0.58798"
                        z3="-0.59486"/>
                  <atom elementType="C"
                        id="a10"
                        x3="4.05194"
                        y3="2.45174"
                        z3="0.75639"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.13245"
                        y3="-0.10006"
                        z3="0.65861"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.26286"
                        y3="-0.59693"
                        z3="0.46755"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.32371"
                        y3="0.33542"
                        z3="0.61175"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.65935"
                        y3="-0.08552"
                        z3="0.44523"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-1.54295"
                        y3="-1.94934"
                        z3="0.14512"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.94019"
                        y3="-1.43962"
                        z3="0.1355"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-2.88163"
                        y3="-2.36388"
                        z3="-0.02203"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-5.62676"
                        y3="1.30459"
                        z3="-1.11741"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-6.83272"
                        y3="2.25267"
                        z3="-1.1505"/>
                  <atom elementType="H"
                        id="a20"
                        x3="2.97856"
                        y3="-0.86423"
                        z3="-1.43238"/>
                  <atom elementType="H"
                        id="a21"
                        x3="2.47092"
                        y3="0.76053"
                        z3="-0.90748"/>
                  <atom elementType="H"
                        id="a22"
                        x3="5.07547"
                        y3="-1.55997"
                        z3="-1.2930"/>
                  <atom elementType="H"
                        id="a23"
                        x3="5.53993"
                        y3="-0.13855"
                        z3="-2.26693"/>
                  <atom elementType="H"
                        id="a24"
                        x3="4.40319"
                        y3="2.17884"
                        z3="-1.38247"/>
                  <atom elementType="H"
                        id="a25"
                        x3="5.82716"
                        y3="1.88582"
                        z3="-0.34571"/>
                  <atom elementType="H"
                        id="a26"
                        x3="2.58137"
                        y3="0.0194"
                        z3="1.5047"/>
                  <atom elementType="H"
                        id="a27"
                        x3="3.02392"
                        y3="-1.6480"
                        z3="0.95831"/>
                  <atom elementType="H"
                        id="a28"
                        x3="7.35568"
                        y3="0.40557"
                        z3="-0.55381"/>
                  <atom elementType="H"
                        id="a29"
                        x3="6.81592"
                        y3="-0.98243"
                        z3="0.43472"/>
                  <atom elementType="H"
                        id="a30"
                        x3="7.52914"
                        y3="-1.24908"
                        z3="-1.19299"/>
                  <atom elementType="H"
                        id="a31"
                        x3="2.95349"
                        y3="2.33209"
                        z3="0.73763"/>
                  <atom elementType="H"
                        id="a32"
                        x3="4.42523"
                        y3="2.06248"
                        z3="1.72052"/>
                  <atom elementType="H"
                        id="a33"
                        x3="4.27192"
                        y3="3.53455"
                        z3="0.70784"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-2.08786"
                        y3="1.37674"
                        z3="0.85207"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-0.71526"
                        y3="-2.65513"
                        z3="0.03612"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-4.98086"
                        y3="-1.76727"
                        z3="0.03607"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-3.10538"
                        y3="-3.40885"
                        z3="-0.26198"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-5.88785"
                        y3="0.29863"
                        z3="-1.48664"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-4.77864"
                        y3="1.69713"
                        z3="-1.70227"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-7.18641"
                        y3="2.37674"
                        z3="-2.19073"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-6.56793"
                        y3="3.25127"
                        z3="-0.75983"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-7.67037"
                        y3="1.85771"
                        z3="-0.54855"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a18" order="S"/>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a20" order="S"/>
                  <bond atomRefs2="a5 a21" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a23" order="S"/>
                  <bond atomRefs2="a6 a22" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a24" order="S"/>
                  <bond atomRefs2="a7 a25" order="S"/>
                  <bond atomRefs2="a8 a26" order="S"/>
                  <bond atomRefs2="a8 a27" order="S"/>
                  <bond atomRefs2="a9 a30" order="S"/>
                  <bond atomRefs2="a9 a28" order="S"/>
                  <bond atomRefs2="a9 a29" order="S"/>
                  <bond atomRefs2="a10 a33" order="S"/>
                  <bond atomRefs2="a10 a31" order="S"/>
                  <bond atomRefs2="a10 a32" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a34" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a35" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a36" order="S"/>
                  <bond atomRefs2="a17 a37" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a38" order="S"/>
                  <bond atomRefs2="a18 a39" order="S"/>
                  <bond atomRefs2="a19 a40" order="S"/>
                  <bond atomRefs2="a19 a42" order="S"/>
                  <bond atomRefs2="a19 a41" order="S"/>
               </bondArray>
               <formula concise="C 15 H 23 N 1 O 2 S 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">258.2309999999999</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/C15H23NO2S/c1-4-16(5-2)10-11-18-15(17)13-8-7-9-14(12-13)19-6-3/h7-9,12H,4-6,10-11H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,10,19,6,7,18,17,15,16,5,8,13,12,14,11,4,3,2,1/E:(1,2)(4,5)/CRV:7.3,8.3,9.3,12.3,13.3,14.3,15.3,17.1/rA:42SOO1NCCCCCCC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s2s5;s6;s7;s2s3;s11;s12;s1s13;s12;s14;s15s16;s1;s18;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s13;s15;s16;s17;s18;s18;s19;s19;s19;/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-10472.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=000049090-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000049090</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="42">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="42">32 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="42">31.9720718 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="42">0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="42">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000111 0.000031 0.084487 0.024789</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">-5.544447e-06</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">1474.4715193075</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">244</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">560</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">244</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">76</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">76</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S"
                                 id="a1"
                                 x3="-5.034836"
                                 y3="1.121406"
                                 z3="0.691563">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.077211"
                                 y3="-1.118489"
                                 z3="0.51307">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="0.441526"
                                 y3="1.08978"
                                 z3="0.926406">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="4.497717"
                                 y3="0.2555"
                                 z3="-0.408935">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="3.078932"
                                 y3="-0.119334"
                                 z3="-0.618162">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="5.46625"
                                 y3="-0.527736"
                                 z3="-1.218828">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="4.736819"
                                 y3="1.72157"
                                 z3="-0.415272">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.508321"
                                 y3="-0.714409"
                                 z3="0.685607">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="6.874605"
                                 y3="-0.587978"
                                 z3="-0.594861">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="4.051937"
                                 y3="2.451739"
                                 z3="0.756394">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.132445"
                                 y3="-0.100057"
                                 z3="0.658607">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.262864"
                                 y3="-0.596929"
                                 z3="0.467553">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.323712"
                                 y3="0.335416"
                                 z3="0.611747">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.65935"
                                 y3="-0.085517"
                                 z3="0.44523">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-1.54295"
                                 y3="-1.949335"
                                 z3="0.145119">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.940193"
                                 y3="-1.439617"
                                 z3="0.135501">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-2.881633"
                                 y3="-2.363876"
                                 z3="-0.022034">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-5.626757"
                                 y3="1.304591"
                                 z3="-1.117408">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-6.832716"
                                 y3="2.252675"
                                 z3="-1.150495">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.978558"
                                 y3="-0.864234"
                                 z3="-1.432381">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.470923"
                                 y3="0.760534"
                                 z3="-0.907477">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="5.075471"
                                 y3="-1.559969"
                                 z3="-1.292999">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="5.539927"
                                 y3="-0.138545"
                                 z3="-2.266932">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="4.403191"
                                 y3="2.178845"
                                 z3="-1.382474">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="5.827161"
                                 y3="1.885823"
                                 z3="-0.345705">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="2.581373"
                                 y3="0.019402"
                                 z3="1.504697">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="3.023921"
                                 y3="-1.647998"
                                 z3="0.958307">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="7.355681"
                                 y3="0.405567"
                                 z3="-0.553807">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="6.815924"
                                 y3="-0.98243"
                                 z3="0.434715">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="7.529144"
                                 y3="-1.24908"
                                 z3="-1.19299">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="2.953486"
                                 y3="2.33209"
                                 z3="0.737625">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="4.425233"
                                 y3="2.062482"
                                 z3="1.720516">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="4.271918"
                                 y3="3.534554"
                                 z3="0.707837">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-2.087864"
                                 y3="1.376739"
                                 z3="0.852065">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-0.715257"
                                 y3="-2.655129"
                                 z3="0.036123">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-4.980855"
                                 y3="-1.767269"
                                 z3="0.036074">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-3.105384"
                                 y3="-3.408854"
                                 z3="-0.261976">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-5.887848"
                                 y3="0.298633"
                                 z3="-1.486641">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-4.778639"
                                 y3="1.697125"
                                 z3="-1.702268">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-7.186414"
                                 y3="2.376735"
                                 z3="-2.190725">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-6.567929"
                                 y3="3.251273"
                                 z3="-0.759834">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-7.670375"
                                 y3="1.857706"
                                 z3="-0.548551">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a5 a21" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a23" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a24" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a8 a27" order="S"/>
                           <bond atomRefs2="a9 a30" order="S"/>
                           <bond atomRefs2="a9 a28" order="S"/>
                           <bond atomRefs2="a9 a29" order="S"/>
                           <bond atomRefs2="a10 a33" order="S"/>
                           <bond atomRefs2="a10 a31" order="S"/>
                           <bond atomRefs2="a10 a32" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a34" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a35" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a36" order="S"/>
                           <bond atomRefs2="a17 a37" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a38" order="S"/>
                           <bond atomRefs2="a18 a39" order="S"/>
                           <bond atomRefs2="a19 a40" order="S"/>
                           <bond atomRefs2="a19 a42" order="S"/>
                           <bond atomRefs2="a19 a41" order="S"/>
                        </bondArray>
                        <formula concise="C 15 H 23 N 1 O 2 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">258.2309999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H23NO2S/c1-4-16(5-2)10-11-18-15(17)13-8-7-9-14(12-13)19-6-3/h7-9,12H,4-6,10-11H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,10,19,6,7,18,17,15,16,5,8,13,12,14,11,4,3,2,1/E:(1,2)(4,5)/CRV:7.3,8.3,9.3,12.3,13.3,14.3,15.3,17.1/rA:42SOO1NCCCCCCC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s2s5;s6;s7;s2s3;s11;s12;s1s13;s12;s14;s15s16;s1;s18;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s13;s15;s16;s17;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="903">0.000000 6.511997 0.000000 5.481486 2.334822 0.000000 9.634856 3.799711 4.351074 0.000000 8.311922 2.506967 3.286877 1.482305 0.000000 10.800096 4.755221 5.697915 1.485746 2.495372 0.000000 9.852437 4.724456 4.544095 1.485453 2.485695 2.497429 0.000000 7.763341 1.497039 2.754038 2.469097 1.542571 3.522934 3.480249 0.000000 12.100069 5.926106 6.820090 2.528956 3.824566 1.541567 3.152204 4.551925 0.000000 9.183868 4.653464 3.862500 2.525901 3.073526 3.844354 1.541107 3.523103 4.362708 0.000000 5.309788 1.396770 1.258157 4.507956 3.211276 5.670727 5.066735 2.454169 6.875025 4.677996 0.000000 4.150979 2.397926 2.441409 5.888901 4.500896 6.937553 6.492381 3.779310 8.206534 6.133915 1.493409 0.000000 2.823888 3.699980 2.883508 6.897831 5.559500 8.048574 7.268238 4.945314 9.322961 6.719274 2.494903 1.419668 0.000000 1.846430 4.848365 4.293022 8.208753 6.821759 9.286615 8.631436 6.204309 10.597097 8.123942 3.797822 2.450548 1.410263 0.000000 4.682021 2.773254 3.712785 6.454296 5.029244 7.280809 7.295552 4.269656 8.558977 7.144639 2.547636 1.418243 2.459150 2.836024 0.000000 2.840121 5.041827 5.120824 8.623697 7.181871 9.547089 9.251324 6.512440 10.872836 8.910797 4.319079 2.826389 2.447563 1.417177 2.450853 0.000000 4.158449 4.184468 4.885761 7.840002 6.397005 8.630810 8.653688 5.680942 9.933082 8.477647 3.830511 2.445856 2.828274 2.452366 1.411331 1.414080 0.000000 1.912146 7.312521 6.406823 10.203308 8.835487 11.243777 10.395700 8.573606 12.654601 9.924928 6.188350 5.017115 3.852192 2.871398 5.372103 3.456148 4.710966 0.000000 2.811640 8.757805 7.653786 11.528978 10.205419 12.609517 11.605032 9.971451 14.009593 11.052218 7.571107 6.462320 5.206966 4.252497 6.878745 4.863486 6.180374 1.534371 0.000000 8.524576 2.732132 3.977258 2.146879 1.108108 2.519414 3.288218 2.174728 3.994614 4.115648 3.613386 4.655197 5.807899 6.942164 4.910192 7.117474 6.211267 8.880003 10.298334 0.000000 7.682680 2.736990 2.754992 2.147440 1.107947 3.275448 2.510008 2.171353 4.616127 2.851008 2.943079 4.204114 5.047504 6.334498 4.956059 6.857906 6.260655 8.118651 9.425669 1.781317 0.000000 10.646434 4.409407 5.781036 2.100309 2.552842 1.106216 3.413735 3.349644 2.160798 4.619679 5.511226 6.648419 7.872004 9.027322 6.784046 9.128926 8.097970 11.080353 12.504458 2.213712 3.509563 0.000000 11.052863 5.348321 6.140023 2.166478 2.962315 1.120455 2.744750 4.270801 2.186133 4.250198 6.148262 7.346121 8.387386 9.590898 7.698318 9.865959 8.995240 11.318078 12.650955 2.789930 3.474946 1.784576 0.000000 9.720914 5.052489 4.712937 2.157770 2.760337 2.912465 1.120664 4.029691 3.792563 2.184630 5.253444 6.575082 7.254404 8.571605 7.398108 9.220064 8.692282 10.071466 11.238544 3.360417 2.443540 3.799828 2.728503 0.000000 10.938155 5.685544 5.590797 2.104607 3.412865 2.591885 1.104837 4.340450 2.697945 2.164787 6.114095 7.556051 8.352078 9.721402 8.322733 10.329149 9.695762 11.494590 12.690735 4.105876 3.584159 3.651833 2.805652 1.785621 0.000000 7.738362 2.130874 2.461519 2.718475 2.184798 4.004930 3.351060 1.102145 4.817561 2.939180 2.593721 4.029105 4.995706 6.330885 4.768062 6.821602 6.152671 8.712092 10.033077 3.092733 2.525878 4.067191 4.796162 4.039551 4.176440 0.000000 8.525510 2.065985 3.763670 2.768525 2.196610 3.458305 4.021782 1.100817 4.285294 4.231481 3.293414 4.440958 5.714124 6.882638 4.648482 7.015648 6.029023 9.373399 10.808126 2.516293 3.096447 3.047127 4.360149 4.693226 4.695369 1.809589 0.000000 12.473503 6.548294 7.103852 2.865566 4.309321 2.209809 2.934194 5.127123 1.104650 4.100996 7.341712 8.736561 9.749569 11.071140 9.231451 11.466325 10.618625 13.025728 14.320561 4.641497 4.910392 3.099854 2.554959 3.542372 2.137952 5.213500 5.026705 0.000000 12.038796 5.740860 6.720771 2.760127 3.977260 2.182332 3.515220 4.323219 1.104112 4.420025 6.745191 8.088047 9.235854 10.513607 8.419593 10.769986 9.806101 12.745974 14.116096 4.269121 4.870158 2.519469 3.104707 4.372312 3.132664 4.481066 3.885411 1.787470 0.000000 12.923790 6.674963 7.758636 3.473910 4.627217 2.185529 4.150504 5.387361 1.106000 5.439405 7.711019 8.971182 10.141325 11.367499 9.196944 11.547592 10.535568 13.401667 14.782663 4.573100 5.450290 2.475311 2.518655 4.643076 3.666368 5.776418 5.008418 1.782274 1.797000 0.000000 8.079676 3.934124 2.808721 2.830455 2.804171 4.280221 2.209566 3.079291 5.067296 1.105108 3.725568 5.140982 5.643702 7.046979 6.236954 7.881062 7.528465 8.838409 9.966998 3.863424 2.325729 4.875898 4.671304 2.572926 3.103348 2.464831 3.986824 4.975802 5.098649 6.122802 0.000000 9.562284 4.773443 4.176922 2.793743 3.470196 4.053725 2.185154 3.529407 4.287812 1.104718 4.922627 6.402877 7.054104 8.461722 7.361777 9.206374 8.718911 10.472379 11.619823 4.538645 3.524308 4.756704 4.689009 3.105249 2.503174 2.760539 4.038849 4.062689 4.079237 5.393443 1.790196 0.000000 9.614532 5.647557 4.549351 3.471363 4.066004 4.651953 2.182755 4.600484 5.046412 1.106001 5.508907 6.910912 7.331170 8.722321 8.012639 9.618145 9.300402 10.309608 11.331792 5.059906 3.680762 5.532017 4.893746 2.494911 2.499409 3.981108 5.336579 4.570766 5.191311 6.091455 1.784676 1.793327 0.000000 2.962364 4.044599 2.546701 6.798321 5.576341 8.061034 6.949917 5.052279 9.288679 6.233934 2.673598 2.173440 1.094409 2.184783 3.443758 3.446222 3.922540 4.050653 5.224091 5.992436 4.925265 8.033612 8.378987 6.911609 8.021312 4.906125 5.940595 9.596885 9.220483 10.176641 5.132349 6.606427 6.717425 0.000000 5.774996 2.408668 4.019340 5.987064 4.610229 6.656706 7.006025 3.818335 7.891594 7.023178 2.763056 2.173061 3.444101 3.929117 1.093207 3.447834 2.186640 6.413490 7.932081 4.359825 4.765383 6.041396 7.124927 7.181799 7.973034 4.491948 3.980727 8.651931 7.724991 8.453274 6.230902 7.177581 7.977173 4.336562 0.000000 2.962604 6.111350 6.193354 9.702214 8.252508 10.594962 10.334839 7.590663 11.930664 9.995510 5.414146 3.921648 3.437018 2.177630 3.444449 1.095545 2.183128 3.344254 4.582279 8.143960 7.925217 10.145891 10.892357 10.278347 11.415080 7.907992 8.058609 12.540307 11.829577 12.580906 8.958275 10.294602 10.685242 4.349715 4.357020 0.000000 5.015504 4.831208 5.850686 8.441341 7.013813 9.093367 9.372561 6.298542 10.376335 9.306496 4.720079 3.440060 3.923514 3.442613 2.176493 2.175497 1.095270 5.413469 6.836328 6.697708 6.992544 8.450312 9.458127 9.426378 10.384169 6.871192 6.492926 11.138620 10.237444 10.891492 8.406399 9.517142 10.177231 5.017802 2.523821 2.510185 0.000000 2.479749 7.383707 6.819801 10.441421 9.018431 11.387280 10.772935 8.731585 12.824257 10.414720 6.403512 5.100136 4.136140 2.974206 5.156951 3.073470 4.274501 1.102929 2.196372 8.942503 8.391534 11.121433 11.462723 10.461909 11.876967 8.986311 9.443875 13.276772 12.911954 13.509157 9.340851 10.943339 10.886127 4.590396 6.148107 2.721993 4.794515 0.000000 2.475382 6.864866 5.876131 9.476380 8.137336 10.494831 9.602130 8.038484 11.926699 9.197474 5.737799 4.725620 3.638074 3.007053 5.213367 3.730890 4.786810 1.102474 2.198254 8.173586 7.352894 10.386513 10.495777 9.200018 10.693870 8.201778 8.896541 12.256786 12.090517 12.665742 8.132774 9.826505 9.544492 3.723914 6.202837 3.881334 5.562845 1.797949 0.000000 3.809557 9.370944 8.340158 12.008053 10.680854 13.018081 12.072488 10.574325 14.458512 11.618592 8.235222 7.141258 5.972161 5.044911 7.484633 5.523932 6.760751 2.175783 1.105700 10.696056 9.875373 12.909585 12.972748 11.619439 13.152879 10.706205 11.417785 14.766094 14.637021 15.188471 10.554373 12.256709 11.875840 6.021111 8.494373 5.195757 7.338114 2.549611 2.549086 0.000000 2.998877 8.897374 7.526481 11.469364 10.219735 12.621927 11.412977 10.009708 13.981015 10.757312 7.624854 6.667747 5.328868 4.587611 7.288050 5.450786 6.757442 2.191628 1.104503 10.417540 9.376909 12.609563 12.663427 11.040981 12.476947 9.964076 10.906808 14.212931 14.088247 14.804333 9.682181 11.332033 10.942422 5.116940 8.353018 5.323348 7.522923 3.115901 2.550513 1.787397 0.000000 3.004345 9.300808 8.280589 12.273916 10.929828 13.368265 12.408657 10.570940 14.749236 11.809672 8.134744 6.936418 5.678949 4.566403 7.247074 5.025388 6.405546 2.192238 1.104540 11.026780 10.206789 13.217083 13.470335 12.106591 13.499089 10.615721 11.354671 15.096062 14.794798 15.527163 10.711942 12.308303 12.124714 5.775594 8.311509 4.551456 6.975523 2.547180 3.117529 1.788951 1.789429 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C15H23NO2S</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S"
                                 id="a1"
                                 x3="-4.933315"
                                 y3="-0.731926"
                                 z3="-0.621619">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.261963"
                                 y3="1.267755"
                                 z3="-0.460619">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="0.535581"
                                 y3="-0.895429"
                                 z3="-0.954987">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="4.642379"
                                 y3="-0.271611"
                                 z3="0.339966">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="3.242634"
                                 y3="0.146802"
                                 z3="0.590708">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="5.653493"
                                 y3="0.439401"
                                 z3="1.164316">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="4.825374"
                                 y3="-1.744534"
                                 z3="0.280124">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.673516"
                                 y3="0.81811"
                                 z3="-0.676168">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="7.052523"
                                 y3="0.473507"
                                 z3="0.517804">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="4.093661"
                                 y3="-2.3977"
                                 z3="-0.908566">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.276686"
                                 y3="0.292592"
                                 z3="-0.631664">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.095244"
                                 y3="0.832745"
                                 z3="-0.39436">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.193191"
                                 y3="-0.052179"
                                 z3="-0.558313">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.508812"
                                 y3="0.410972"
                                 z3="-0.349812">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-1.318048"
                                 y3="2.179646"
                                 z3="-0.010136">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.732519"
                                 y3="1.760138"
                                 z3="0.021805">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-2.636946"
                                 y3="2.636503"
                                 z3="0.198786">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-5.501562"
                                 y3="-0.970096"
                                 z3="1.188539">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-6.742139"
                                 y3="-1.872889"
                                 z3="1.20367">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="3.184377"
                                 y3="0.859394"
                                 z3="1.437303">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.606365"
                                 y3="-0.721253"
                                 z3="0.853741">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="5.303722"
                                 y3="1.481424"
                                 z3="1.289066">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="5.729711"
                                 y3="0.003204"
                                 z3="2.19356">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="4.490692"
                                 y3="-2.229984"
                                 z3="1.233126">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="5.907334"
                                 y3="-1.946384"
                                 z3="0.183775">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="2.704817"
                                 y3="0.117822"
                                 z3="-1.526662">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="3.219786"
                                 y3="1.74255"
                                 z3="-0.918649">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="7.494542"
                                 y3="-0.534691"
                                 z3="0.426116">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="6.991797"
                                 y3="0.913602"
                                 z3="-0.492984">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="7.741719"
                                 y3="1.083411"
                                 z3="1.131205">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="3.001048"
                                 y3="-2.237902"
                                 z3="-0.864693">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="4.46543"
                                 y3="-1.981775"
                                 z3="-1.862084">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="4.272896"
                                 y3="-3.48908"
                                 z3="-0.909727">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-2.001333"
                                 y3="-1.090361"
                                 z3="-0.846585">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-0.462295"
                                 y3="2.848627"
                                 z3="0.113367">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-4.758103"
                                 y3="2.121983"
                                 z3="0.153963">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-2.816583"
                                 y3="3.677897"
                                 z3="0.486616">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-5.717842"
                                 y3="0.028203"
                                 z3="1.604561">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-4.659426"
                                 y3="-1.418805"
                                 z3="1.740731">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-7.082927"
                                 y3="-2.028039"
                                 z3="2.244037">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-6.522242"
                                 y3="-2.863062"
                                 z3="0.766485">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-7.574017"
                                 y3="-1.42141"
                                 z3="0.634323">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a5 a21" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a23" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a24" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a8 a27" order="S"/>
                           <bond atomRefs2="a9 a30" order="S"/>
                           <bond atomRefs2="a9 a28" order="S"/>
                           <bond atomRefs2="a9 a29" order="S"/>
                           <bond atomRefs2="a10 a33" order="S"/>
                           <bond atomRefs2="a10 a31" order="S"/>
                           <bond atomRefs2="a10 a32" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a34" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a35" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a36" order="S"/>
                           <bond atomRefs2="a17 a37" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a38" order="S"/>
                           <bond atomRefs2="a18 a39" order="S"/>
                           <bond atomRefs2="a19 a40" order="S"/>
                           <bond atomRefs2="a19 a42" order="S"/>
                           <bond atomRefs2="a19 a41" order="S"/>
                        </bondArray>
                        <formula concise="C 15 H 23 N 1 O 2 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">258.2309999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H23NO2S/c1-4-16(5-2)10-11-18-15(17)13-8-7-9-14(12-13)19-6-3/h7-9,12H,4-6,10-11H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,10,19,6,7,18,17,15,16,5,8,13,12,14,11,4,3,2,1/E:(1,2)(4,5)/CRV:7.3,8.3,9.3,12.3,13.3,14.3,15.3,17.1/rA:42SOO1NCCCCCCC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s2s5;s6;s7;s2s3;s11;s12;s1s13;s12;s14;s15s16;s1;s18;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s13;s15;s16;s17;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.7744416 0.1022973 0.0955504</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= 13530 NPrTT= 66897 LenC2= 10800 LenP2D= 33000.</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= 244 RedAO= T EigKep= 8.86D-04 NBF= 244</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244</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= 225 225 225 226 226 MxSgAt= 42 MxSgA2= 42.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1187.11344187078</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1187.11286529686</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000576573925</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1187.33658689241</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.223721595555</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1186.56752674635</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.769060146055</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1187.44850630567</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.880979559320</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1187.51527921500</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.066772909324</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1187.51883137779</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003552162787</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1187.51898748879</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000156111008</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1187.51902346854</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000035979750</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1187.51905420059</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000030732042</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1187.51905191209</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000002288491</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1187.51905474586</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002833764</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1187.51905467626</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000069602</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1187.51905479014</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000113879</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1187.51905479273</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002598</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1187.51905479276</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000028</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1187.51905479282</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000058</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">-1187.51905479</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.182399783337e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.733343425186e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.888953067749e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=454274513.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      200578 IEndB=      200578 NGot=   939524096 MDV=   492602524</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   492602524 LenY=   492542547</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  29890 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    42.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     43 centers per pass.</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1002.minotr">
                  <list cmlx:templateRef="l1002">
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="4">Minotr: Closed shell wavefunction.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=111111111111111111111111111111111111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="3">Direct CPHF calculation.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to electric field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">with respect to dipole field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to nuclear coordinates.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">MDV= 939523428 using IRadAn= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Generate precomputed XC quadrature information.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Keep J ints in memory in canonical form, NReq=454086353.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 1 NMatS0= 29890 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Symmetry not used in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">126 vectors produced by pass 0 Test12= 1.28D-14 1.00D-09 XBig12= 4.06D+02 1.14D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 126 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">126 vectors produced by pass 1 Test12= 1.28D-14 1.00D-09 XBig12= 1.63D+02 3.57D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">126 vectors produced by pass 2 Test12= 1.28D-14 1.00D-09 XBig12= 4.85D-01 5.57D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">126 vectors produced by pass 3 Test12= 1.28D-14 1.00D-09 XBig12= 1.80D-04 1.12D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">70 vectors produced by pass 4 Test12= 1.28D-14 1.00D-09 XBig12= 2.33D-08 1.72D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">6 vectors produced by pass 5 Test12= 1.28D-14 1.00D-09 XBig12= 1.77D-12 1.65D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 1.28D-14 1.00D-09 XBig12= 4.66D-16 1.71D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.07D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 582 with 129 vectors.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">FullF1: Do perturbations 1 to 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Isotropic polarizability for W= 0.000000 205.08 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">288.822 13.550 190.416 -9.892 9.359 135.996</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">414.512 16.880 367.562 -19.075 36.629 229.570</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">PT2891.800S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-05-12T16:13:49.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="76">-88.07739 -18.80370 -18.75803 -13.98597 -10.02849 -9.94616 -9.94312 -9.93225 -9.92844 -9.92406 -9.92113 -9.92105 -9.92064 -9.92024 -9.91976 -9.91461 -9.89660 -9.88208 -9.87311 -7.67840 -5.70192 -5.69723 -5.68692 -1.00403 -0.92652 -0.83333 -0.79704 -0.73460 -0.70951 -0.69226 -0.68900 -0.68143 -0.64304 -0.62815 -0.59637 -0.56429 -0.55715 -0.55337 -0.53651 -0.50543 -0.49535 -0.47254 -0.44607 -0.43275 -0.42891 -0.41992 -0.40861 -0.40561 -0.40263 -0.39370 -0.39214 -0.38909 -0.38583 -0.36636 -0.35949 -0.35211 -0.35075 -0.34170 -0.33515 -0.33115 -0.32544 -0.31836 -0.31767 -0.31047 -0.30580 -0.30303 -0.29718 -0.29156 -0.28374 -0.28156 -0.25543 -0.24059 -0.23657 -0.22870 -0.19151 -0.15875</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="168">-0.08934 -0.05372 -0.00809 0.01489 0.02978 0.05121 0.08826 0.09046 0.09124 0.09637 0.09905 0.10512 0.10759 0.11448 0.11619 0.12438 0.12931 0.13193 0.14287 0.14454 0.14940 0.15539 0.15804 0.16204 0.16817 0.17199 0.17496 0.17650 0.18023 0.18616 0.19024 0.19220 0.19634 0.20056 0.20535 0.20659 0.21295 0.21753 0.22671 0.22927 0.23715 0.24409 0.25396 0.25749 0.26507 0.27291 0.27784 0.28267 0.28703 0.29122 0.29719 0.30439 0.30488 0.30829 0.31284 0.31790 0.32340 0.33064 0.33833 0.34899 0.35577 0.36573 0.36900 0.37056 0.38378 0.39209 0.39392 0.39764 0.40101 0.40864 0.41002 0.41721 0.42232 0.44358 0.45209 0.45320 0.46611 0.46899 0.48360 0.48462 0.48985 0.50520 0.51863 0.52443 0.53493 0.55841 0.58213 0.59811 0.60643 0.62677 0.63146 0.67384 0.67933 0.71811 0.73537 0.74423 0.76697 0.78330 0.79664 0.81069 0.83336 0.84316 0.84998 0.86817 0.88876 0.89020 0.90808 0.91802 0.92774 0.93698 0.94921 0.95260 0.96982 0.97562 0.99856 1.00782 1.02120 1.03263 1.05052 1.05569 1.06585 1.06745 1.08228 1.09043 1.09056 1.10067 1.11329 1.11778 1.14270 1.15510 1.17351 1.19636 1.21584 1.22131 1.26334 1.27780 1.28848 1.31056 1.32399 1.34796 1.39779 1.46568 1.51001 1.70415 1.77442 5.15096 5.17909 5.25785 7.44710 22.28014 22.47733 22.49106 22.50699 22.52455 22.54813 22.56011 22.59731 22.62588 22.62713 22.64564 22.65486 22.65818 22.68711 22.77109 31.53663 41.52247 41.56282 191.69558</array>
                     <module cmlx:templateRef="l601.state">
                        <scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
                     </module>
                     <module cmlx:templateRef="mulliken">
                        <module cmlx:templateRef="l601.mullik">
                           <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                           <list cmlx:templateRef="row">
                              <array dataType="xsd:integer" dictRef="cc:serial" size="42">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="42">S O O N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="42">0.175050 -0.280573 -0.259077 -0.097404 -0.385723 -0.327658 -0.326362 -0.300045 -0.672382 -0.696045 0.197268 0.226785 -0.368537 -0.177457 -0.344808 -0.215557 -0.208049 -0.592642 -0.646531 0.218538 0.242929 0.207309 0.184387 0.184916 0.204471 0.251087 0.226587 0.210523 0.225718 0.208547 0.252986 0.217360 0.205284 0.294369 0.274116 0.253282 0.233480 0.254132 0.264848 0.223035 0.232383 0.229464</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="19">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="19">S O O N C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="19">0.175050 -0.280573 -0.259077 -0.097404 0.075744 0.064037 0.063025 0.177629 -0.027595 -0.020416 0.197268 0.226785 -0.074168 -0.177457 -0.070692 0.037724 0.025430 -0.073662 0.038350</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">1.33651764e-01 6.69093861e-01 1.28189548e+00</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.88822210e+02 1.35497202e+01 1.90415808e+02 -9.89200093e+00 9.35897718e+00 1.35996086e+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">-2.7914 -0.0018 -0.0015 0.0005 2.2450 4.8442 14.0702 15.9793 26.6122</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="120">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="120">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="120">13.7392 14.9844 26.5610 32.8074 41.6245 49.4636 70.4983 74.0172 89.5273 106.7533 129.0051 144.3318 159.2980 204.9324 218.6312 235.9741 239.2015 255.8311 269.6114 276.9280 289.0605 308.7035 346.1761 382.0262 402.1072 415.3379 428.5428 454.2428 479.5539 514.2644 527.4386 616.1463 648.7601 684.8916 701.5869 724.3263 750.0483 766.7794 785.4528 798.4223 801.1797 808.8782 815.8192 904.0360 918.2700 938.0203 955.9617 986.5755 989.0788 994.0326 997.0380 1028.7829 1050.5552 1064.4126 1067.6655 1070.5629 1074.1288 1075.7026 1083.9581 1091.3625 1093.6542 1124.7467 1175.8624 1184.6039 1211.4701 1233.3657 1236.2620 1249.6422 1273.3391 1283.6545 1285.6044 1287.1392 1312.7949 1325.1221 1361.5139 1364.6387 1378.9205 1383.2954 1388.8882 1394.3138 1395.2253 1407.9691 1445.7249 1455.9964 1459.2814 1464.3258 1466.0666 1469.1757 1471.7419 1477.0194 1483.7529 1485.0659 1490.7093 1497.7859 1571.2164 1596.0476 1613.0625 2845.3671 2854.4823 2968.1679 2980.3560 2984.9132 2985.9668 3018.2492 3023.5003 3029.3659 3037.1130 3048.7333 3076.7001 3078.5303 3079.3855 3080.7525 3086.4252 3091.8960 3107.6790 3129.8347 3135.4072 3155.5352 3164.1751 3180.5027</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="120">3.6611 3.6510 3.9230 5.4887 3.4626 1.9898 2.2638 4.4848 4.4595 2.2388 3.0996 2.7347 5.0164 3.2926 4.1881 1.1058 1.3466 1.9969 2.0387 2.7836 2.4005 2.7966 5.7301 2.7699 4.7680 6.8504 3.4284 2.7450 3.8441 5.5113 4.1137 4.5600 6.5567 3.1761 5.3203 3.1212 2.6645 1.7413 1.1091 1.1891 1.7701 1.4689 1.5685 7.3145 1.9341 1.3761 1.4349 5.8035 2.2761 1.8055 1.3701 1.1944 3.9247 2.7956 2.1340 2.6119 2.3571 2.0545 2.8179 1.7564 1.5575 1.7026 1.1088 1.6423 2.4047 2.5607 1.3420 1.4015 1.2654 1.3174 1.1710 1.1956 1.2690 1.2851 1.3007 1.3393 9.1312 1.3120 1.2637 1.2296 1.2069 2.9900 1.1376 2.0227 1.1289 1.0535 1.0575 1.0405 1.0635 1.0796 1.0478 1.0616 1.0615 1.0626 6.8644 6.4411 9.7731 1.0719 1.0711 1.0584 1.0356 1.0357 1.0354 1.0915 1.0574 1.1000 1.0879 1.0575 1.0989 1.0982 1.1028 1.0986 1.1007 1.1006 1.1069 1.1102 1.0872 1.0948 1.0925 1.0963</array>
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         </module>
      </module>
   </module>
</module>
