<?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-KIMIK2065</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000208216</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">10-Nov-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,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="S"
                        id="a1"
                        x3="-7.86199"
                        y3="1.27387"
                        z3="0.04434"/>
                  <atom elementType="S"
                        id="a2"
                        x3="-8.55255"
                        y3="-0.63065"
                        z3="-0.30951"/>
                  <atom elementType="O"
                        id="a3"
                        x3="3.52305"
                        y3="-2.44997"
                        z3="0.23574"/>
                  <atom elementType="O"
                        id="a4"
                        x3="4.10795"
                        y3="2.05973"
                        z3="1.10983"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-7.62751"
                        y3="-1.41769"
                        z3="0.84971"/>
                  <atom elementType="O"
                        id="a6"
                        x3="-9.90083"
                        y3="-0.74739"
                        z3="0.13449"/>
                  <atom elementType="O"
                        id="a7"
                        x3="-8.09147"
                        y3="-1.08393"
                        z3="-1.57599"/>
                  <atom elementType="N"
                        id="a8"
                        x3="3.51254"
                        y3="-0.1902"
                        z3="0.85225"/>
                  <atom elementType="N"
                        id="a9"
                        x3="-3.85292"
                        y3="0.63705"
                        z3="-0.20172"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.0658"
                        y3="0.05991"
                        z3="0.47357"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.30407"
                        y3="0.1142"
                        z3="1.16021"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.18403"
                        y3="-0.1436"
                        z3="1.5075"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.42737"
                        y3="0.30729"
                        z3="0.13414"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.8004"
                        y3="0.35441"
                        z3="0.82387"/>
                  <atom elementType="C"
                        id="a15"
                        x3="4.05757"
                        y3="-1.37258"
                        z3="0.23618"/>
                  <atom elementType="C"
                        id="a16"
                        x3="4.36061"
                        y3="0.96278"
                        z3="0.68663"/>
                  <atom elementType="C"
                        id="a17"
                        x3="5.37213"
                        y3="-0.93066"
                        z3="-0.34483"/>
                  <atom elementType="C"
                        id="a18"
                        x3="5.55166"
                        y3="0.45583"
                        z3="-0.07784"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-5.22877"
                        y3="0.58675"
                        z3="0.38506"/>
                  <atom elementType="C"
                        id="a20"
                        x3="6.3202"
                        y3="-1.65378"
                        z3="-1.03476"/>
                  <atom elementType="C"
                        id="a21"
                        x3="6.6798"
                        y3="1.12442"
                        z3="-0.49987"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-6.17315"
                        y3="1.21719"
                        z3="-0.63646"/>
                  <atom elementType="C"
                        id="a23"
                        x3="7.48045"
                        y3="-0.96941"
                        z3="-1.47095"/>
                  <atom elementType="C"
                        id="a24"
                        x3="7.65565"
                        y3="0.38436"
                        z3="-1.21036"/>
                  <atom elementType="H"
                        id="a25"
                        x3="1.24307"
                        y3="0.99268"
                        z3="-0.09795"/>
                  <atom elementType="H"
                        id="a26"
                        x3="1.08785"
                        y3="-0.76126"
                        z3="-0.27101"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-0.47484"
                        y3="-0.81652"
                        z3="1.73644"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-0.32341"
                        y3="0.9403"
                        z3="1.89863"/>
                  <atom elementType="H"
                        id="a29"
                        x3="2.1905"
                        y3="0.68827"
                        z3="2.24996"/>
                  <atom elementType="H"
                        id="a30"
                        x3="2.03464"
                        y3="-1.09764"
                        z3="2.06394"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-1.40069"
                        y3="-0.50684"
                        z3="-0.61569"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-1.26825"
                        y3="1.2458"
                        z3="-0.43636"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-2.82157"
                        y3="1.18209"
                        z3="1.5682"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-2.98081"
                        y3="-0.58779"
                        z3="1.38539"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-3.78273"
                        y3="-0.04415"
                        z3="-0.96727"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-5.23951"
                        y3="1.17213"
                        z3="1.33327"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-5.55655"
                        y3="-0.4465"
                        z3="0.65167"/>
                  <atom elementType="H"
                        id="a38"
                        x3="6.1869"
                        y3="-2.71661"
                        z3="-1.24068"/>
                  <atom elementType="H"
                        id="a39"
                        x3="6.82147"
                        y3="2.18672"
                        z3="-0.29669"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-5.87756"
                        y3="2.26792"
                        z3="-0.85427"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-6.15523"
                        y3="0.68669"
                        z3="-1.61139"/>
                  <atom elementType="H"
                        id="a42"
                        x3="8.24384"
                        y3="-1.52317"
                        z3="-2.01996"/>
                  <atom elementType="H"
                        id="a43"
                        x3="8.5567"
                        y3="0.89468"
                        z3="-1.55461"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-8.07894"
                        y3="-2.06801"
                        z3="1.41316"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a22" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a5 a44" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a9 a35" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a26" order="S"/>
                  <bond atomRefs2="a10 a25" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a28" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a12 a29" order="S"/>
                  <bond atomRefs2="a12 a30" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a32" order="S"/>
                  <bond atomRefs2="a13 a31" order="S"/>
                  <bond atomRefs2="a14 a33" order="S"/>
                  <bond atomRefs2="a14 a34" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a20" order="S"/>
                  <bond atomRefs2="a18 a21" order="S"/>
                  <bond atomRefs2="a19 a22" order="S"/>
                  <bond atomRefs2="a19 a37" order="S"/>
                  <bond atomRefs2="a19 a36" order="S"/>
                  <bond atomRefs2="a20 a23" order="S"/>
                  <bond atomRefs2="a20 a38" order="S"/>
                  <bond atomRefs2="a21 a24" order="S"/>
                  <bond atomRefs2="a21 a39" order="S"/>
                  <bond atomRefs2="a22 a40" order="S"/>
                  <bond atomRefs2="a22 a41" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a23 a42" order="S"/>
                  <bond atomRefs2="a24 a43" order="S"/>
               </bondArray>
               <formula concise="C 15 H 20 N 2 O 5 S 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">352.3008999999998</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/C15H20N2O5S2/c18-14-12-6-2-3-7-13(12)15(19)17(14)10-5-1-4-8-16-9-11-23-24(20,21)22/h2-3,6-7,16,20H,1,4-5,8-11H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,23,24,13,10,20,21,14,19,12,22,17,18,15,16,9,8,3,4,5,6,7,1,2/E:(2,3)(6,7)(12,13)(14,15)(18,19)(21,22)/CRV:2.3,3.3,6.3,7.3,12.3,13.3,14.3,15.3,18.1,19.1,21.1,22.1/rA:44SSO1O1OO1O1NNCCCCCC3C3C3C3CC3C3CC3C3HHHHHHHHHHHHHHHHHHHH/rB:s1;;;s2;s2;s2;;;;s10;s8s10;s11;s9s13;s3s8;s4s8;s15;s16s17;s9;s17;s18;s1s19;s20;s21s23;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s9;s19;s19;s20;s21;s22;s22;s23;s24;s5;/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-9269.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=000208216.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000208216</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="44">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="44">32 32 16 16 16 16 16 14 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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="44">31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="44">0 0 0 0 0 0 0 2 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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="44">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="45">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="45">1 1 2 2 2 3 4 5 8 8 8 9 9 9 10 10 10 10 11 11 11 12 12 13 13 13 14 14 15 16 17 17 18 19 19 19 20 20 21 21 22 22 23 23 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="45">2 22 5 6 7 15 16 44 12 15 16 14 19 35 11 12 25 26 13 27 28 29 30 14 31 32 33 34 17 18 18 20 21 22 36 37 23 38 24 39 40 41 24 42 43</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="45">2.0565 1.8218 1.679 1.4243 1.422 1.2027 1.2026 0.9717 1.482 1.4404 1.4408 1.4965 1.4966 1.0271 1.5333 1.5365 1.1082 1.1087 1.5336 1.1079 1.1082 1.115 1.1145 1.5373 1.1071 1.1098 1.1133 1.1116 1.5036 1.5033 1.4233 1.3776 1.3776 1.5274 1.1144 1.1163 1.4159 1.0908 1.4159 1.0908 1.113 1.1101 1.3897 1.0912 1.0912</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="45">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="80">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="80">2 1 1 1 5 5 6 2 12 12 15 14 14 19 11 11 11 12 12 25 10 10 10 13 13 27 8 8 8 10 10 29 11 11 11 14 14 31 9 9 9 13 13 33 3 3 8 4 4 8 15 15 18 16 16 17 9 9 9 22 22 36 17 17 23 18 18 24 1 1 1 19 19 40 20 20 24 21 21 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="80">1 2 2 2 2 2 2 5 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="80">22 5 6 7 6 7 7 44 15 16 16 19 35 35 12 25 26 25 26 26 13 27 28 27 28 28 10 29 30 29 30 30 14 31 32 31 32 32 13 33 34 33 34 34 8 17 17 8 18 18 18 20 20 17 21 21 22 36 37 36 37 37 23 38 38 24 39 39 19 40 41 40 41 41 24 42 42 23 43 43</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="80">102.6022 97.4878 109.8857 109.8507 105.5396 106.6699 123.949 117.2658 123.6501 123.592 112.6437 111.8099 109.7223 109.4367 110.7049 110.1243 110.1663 110.0045 109.8369 105.8952 111.0533 109.9305 109.9001 109.9295 109.827 106.0796 111.0406 108.2189 108.299 110.7002 110.5965 107.8769 110.9697 110.0534 110.2058 110.3616 109.4385 105.6793 109.0553 107.7216 113.0873 109.8612 110.2207 106.8179 124.5654 130.6691 104.7633 124.4582 130.768 104.7696 108.9103 129.8597 121.2299 108.9017 129.8607 121.2376 106.9971 108.9542 113.2464 110.261 111.1152 106.2698 117.6786 121.4609 120.8605 117.6748 121.4625 120.8627 109.6391 106.8551 110.9797 110.8757 112.3431 105.9619 121.09 118.8787 120.0313 121.0891 118.8781 120.0328</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="80">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="112">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="112">22 22 22 2 2 2 1 6 7 15 15 15 16 16 16 12 12 16 16 12 12 15 15 19 19 19 35 35 35 14 14 14 35 35 35 12 12 12 25 25 25 26 26 26 11 11 11 25 25 25 26 26 26 10 10 10 27 27 27 28 28 28 11 11 11 31 31 31 32 32 32 3 3 8 8 4 4 8 8 15 15 20 20 15 15 18 18 16 16 17 17 9 9 9 36 36 36 37 37 37 17 17 38 38 18 18 39 39 20 20 42 42</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="112">1 1 1 1 1 1 2 2 2 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="112">2 2 2 22 22 22 5 5 5 12 12 12 12 12 12 15 15 15 15 16 16 16 16 14 14 14 14 14 14 19 19 19 19 19 19 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="112">5 6 7 19 40 41 44 44 44 10 29 30 10 29 30 3 17 3 17 4 18 4 18 13 33 34 13 33 34 22 36 37 22 36 37 13 27 28 13 27 28 13 27 28 8 29 30 8 29 30 8 29 30 14 31 32 14 31 32 14 31 32 9 33 34 9 33 34 9 33 34 18 20 18 20 17 21 17 21 16 21 16 21 23 38 23 38 24 39 24 39 1 40 41 1 40 41 1 40 41 24 42 24 42 23 43 23 43 21 43 21 43</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="112">72.202 -178.2326 -38.5946 -81.687 158.0846 43.0024 134.3742 21.2557 -112.2429 -82.408 155.9013 39.2066 93.4207 -28.27 -144.9647 -3.1778 177.3151 -179.4135 1.0794 3.3771 -177.2959 179.6154 -1.0577 175.3785 -65.4305 52.3709 53.7633 172.9542 -69.2444 166.2919 47.0923 -70.9368 -71.9284 168.8721 50.843 -179.5998 -57.7233 58.6736 58.5304 -179.5931 -63.1962 -57.9128 63.9637 -179.6394 -179.708 -59.4788 60.0309 -57.768 62.4612 -178.029 58.4115 178.6407 -61.8495 179.7168 57.2663 -58.8955 57.8398 -64.6108 179.2274 -58.5138 179.0356 62.8738 176.1609 58.3098 -59.1347 -61.5675 -179.4187 63.1368 54.3239 -63.5273 179.0282 179.8787 -0.1762 -0.6564 179.2887 179.8635 -0.0473 0.5962 -179.3146 0.0376 179.9575 -179.9131 0.0068 -179.9966 0.0061 -0.0574 179.9453 179.9516 -0.0566 0.0503 -179.9578 -177.0057 -59.2575 59.0991 -58.6538 59.0944 177.451 58.9066 176.6548 -64.9887 0.0512 -179.9543 -179.9515 0.043 -0.0564 179.9501 179.9517 -0.0418 0.0059 179.9992 -179.9887 0.0047</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="112">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">247</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">264</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301.basis" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="ernie">
                     <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                     <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                     <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                  <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                  <module cmlx:templateRef="natoms">
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">44</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</scalar>
                     <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                     <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l302.basis" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 18528 NPrTT= 92368 LenC2= 12390 LenP2D= 37700.</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= 296 RedAO= T EigKep= 6.48D-04 NBF= 296</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 296 1.00D-06 EigRej= -1.00D+00 NBFU= 296</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 21 out of a maximum of 247</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
                            size="126">0.00068 0.00221 0.00257 0.00281 0.00303 0.00333 0.00341 0.00385 0.00482 0.00541 0.00654 0.00860 0.01052 0.01185 0.01240 0.01603 0.01711 0.01985 0.02046 0.02064 0.02128 0.02198 0.02223 0.03498 0.03545 0.03598 0.03823 0.04131 0.04155 0.04293 0.04745 0.04796 0.04820 0.04865 0.05253 0.05303 0.05377 0.05434 0.05630 0.06876 0.08136 0.08261 0.08310 0.08644 0.09098 0.09430 0.11078 0.11246 0.12062 0.12146 0.12192 0.12377 0.12708 0.12733 0.12887 0.13559 0.13615 0.14180 0.15970 0.16000 0.16000 0.16008 0.16694 0.17469 0.18136 0.21326 0.21910 0.21944 0.21957 0.22001 0.22036 0.22112 0.22474 0.22722 0.22910 0.23500 0.24528 0.24802 0.24989 0.25003 0.25013 0.25094 0.26421 0.26954 0.28838 0.28924 0.29138 0.29503 0.30628 0.30790 0.31783 0.32065 0.32113 0.32150 0.32230 0.32264 0.32448 0.32553 0.32644 0.32742 0.32786 0.32797 0.32813 0.32838 0.32913 0.32959 0.34396 0.34669 0.34687 0.34723 0.34736 0.35411 0.36421 0.38747 0.39872 0.40769 0.43228 0.43813 0.46103 0.47888 0.49551 0.52289 0.55041 0.92926 1.03525 1.08018</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.13695956D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00093967 0.00000048</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000018 0.00000005</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="237">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="237">4.69631 3.53075 3.52016 3.05713 3.07253 2.37455 2.37401 1.89694 2.77820 2.69414 2.69549 2.78549 2.77316 1.94297 2.91814 2.92162 2.09230 2.09214 2.91928 2.09721 2.09687 2.08803 2.08863 2.91236 2.09846 2.09211 2.09464 2.11302 2.83312 2.83362 2.67726 2.65025 2.65052 2.91056 2.09145 2.10681 2.68291 2.06826 2.68299 2.06826 2.08940 2.09913 2.67950 2.06968 2.06968 1.64404 1.69072 2.04180 1.85994 1.87078 1.88621 2.07122 1.86628 2.16231 2.16547 1.95509 2.06041 1.98370 1.98526 1.95086 1.91630 1.91416 1.90394 1.90208 1.87485 1.96024 1.90898 1.91110 1.91101 1.90888 1.86098 1.96323 1.87270 1.87759 1.92471 1.92110 1.90266 1.96661 1.90314 1.92068 1.90780 1.89901 1.86376 1.94037 1.88415 1.95413 1.91570 1.90786 1.85958 2.17969 2.26082 1.84266 2.18025 2.26079 1.84214 1.89247 2.27072 2.12000 1.89242 2.27138 2.11938 1.89442 1.88791 1.99199 1.91897 1.90302 1.86693 2.05167 2.10844 2.12308 2.05173 2.10870 2.12275 1.95588 1.87660 1.86303 1.95540 1.92410 1.88488 2.11167 2.08833 2.08319 2.11192 2.08811 2.08315 1.86104 -2.44487 -0.07999 -1.75541 2.37162 0.35268 2.76342 0.65079 -1.60055 -1.49828 2.66521 0.62023 1.61384 -0.50586 -2.55084 -0.02720 3.11933 3.14073 0.00406 0.02696 -3.11924 -3.14102 -0.00403 -3.08569 -0.98357 1.05787 0.80600 2.90812 -1.33362 2.86214 0.78061 -1.29493 -1.03019 -3.11173 1.09592 3.13829 -1.01940 1.01401 1.02291 -3.13478 -1.10137 -1.03333 1.09216 3.12557 3.12486 -1.06856 1.03138 -1.03581 1.05396 -3.12929 1.00629 3.09606 -1.08719 3.11868 0.99713 -1.04173 0.99434 -1.12721 3.11711 -1.03896 3.12267 1.08381 3.13506 1.05168 -0.98202 -1.02921 -3.11259 1.13689 1.00005 -1.08334 -3.11704 -3.13878 0.00135 -0.00243 3.13770 3.13904 -0.00092 0.00234 -3.13762 0.00006 3.14019 -3.14023 -0.00010 -3.14072 0.00060 -0.00075 3.14057 3.14058 -0.00078 0.00080 -3.14055 -3.08358 -0.97235 1.12724 -1.02164 1.08959 -3.09401 1.01999 3.13122 -1.05237 0.00089 -3.14080 -3.14043 0.00107 -0.00066 3.14092 3.14070 -0.00091 -0.00019 3.14141 3.14150 -0.00008</array>
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                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000035 0.000005 0.003823 0.000940</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">-3.162064e-08</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="45">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="45">1 1 2 2 2 3 4 5 8 8 8 9 9 9 10 10 10 10 11 11 11 12 12 13 13 13 14 14 15 16 17 17 18 19 19 19 20 20 21 21 22 22 23 23 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="45">2 22 5 6 7 15 16 44 12 15 16 14 19 35 11 12 25 26 13 27 28 29 30 14 31 32 33 34 17 18 18 20 21 22 36 37 23 38 24 39 40 41 24 42 43</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="45">2.4852 1.8684 1.8628 1.6178 1.6259 1.2566 1.2563 1.0038 1.4702 1.4257 1.4264 1.474 1.4675 1.0282 1.5442 1.5461 1.1072 1.1071 1.5448 1.1098 1.1096 1.1049 1.1053 1.5412 1.1105 1.1071 1.1084 1.1182 1.4992 1.4995 1.4167 1.4025 1.4026 1.5402 1.1067 1.1149 1.4197 1.0945 1.4198 1.0945 1.1057 1.1108 1.4179 1.0952 1.0952</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="45">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="80">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="80">2 1 1 1 5 5 6 2 12 12 15 14 14 19 11 11 11 12 12 25 10 10 10 13 13 27 8 8 8 10 10 29 11 11 11 14 14 31 9 9 9 13 13 33 3 3 8 4 4 8 15 15 18 16 16 17 9 9 9 22 22 36 17 17 23 18 18 24 1 1 1 19 19 40 20 20 24 21 21 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="80">1 2 2 2 2 2 2 5 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="80">22 5 6 7 6 7 7 44 15 16 16 19 35 35 12 25 26 25 26 26 13 27 28 27 28 28 10 29 30 29 30 30 14 31 32 31 32 32 13 33 34 33 34 34 8 17 17 8 18 18 18 20 20 17 21 21 22 36 37 36 37 37 23 38 38 24 39 39 19 40 41 40 41 41 24 42 42 23 43 43</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="80">94.1967 96.8713 116.9862 106.5664 107.1878 108.072 118.6722 106.9298 123.891 124.0723 112.0182 118.0525 113.6574 113.7469 111.7763 109.7959 109.6735 109.0879 108.9811 107.4209 112.3133 109.3766 109.4978 109.4927 109.371 106.6264 112.4846 107.2978 107.5777 110.2778 110.0712 109.0146 112.6783 109.0419 110.0471 109.3087 108.805 106.7856 111.1752 107.954 111.9636 109.7618 109.3121 106.5459 124.8872 129.5355 105.5766 124.9192 129.5335 105.5466 108.4303 130.1029 121.4668 108.4278 130.1404 121.4318 108.5421 108.1693 114.1325 109.9487 109.0349 106.9672 117.552 120.8048 121.6433 117.5555 120.8196 121.6248 112.0639 107.5212 106.744 112.0361 110.2426 107.9955 120.9896 119.6525 119.3579 121.0043 119.6397 119.356</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="80">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="111">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="111">22 22 22 2 2 2 1 6 7 15 15 15 16 16 16 12 12 16 16 12 12 15 15 19 19 19 35 35 35 14 14 14 35 35 35 12 12 12 25 25 25 26 26 26 11 11 11 25 25 25 26 26 26 10 10 10 27 27 27 28 28 28 11 11 11 31 31 31 32 32 32 3 3 8 8 4 4 8 8 15 15 20 20 15 15 18 18 16 16 17 17 9 9 9 36 36 36 37 37 37 17 17 38 38 18 18 39 39 20 20 42</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="111">1 1 1 1 1 1 2 2 2 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="111">2 2 2 22 22 22 5 5 5 12 12 12 12 12 12 15 15 15 15 16 16 16 16 14 14 14 14 14 14 19 19 19 19 19 19 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="111">5 6 7 19 40 41 44 44 44 10 29 30 10 29 30 3 17 3 17 4 18 4 18 13 33 34 13 33 34 22 36 37 22 36 37 13 27 28 13 27 28 13 27 28 8 29 30 8 29 30 8 29 30 14 31 32 14 31 32 14 31 32 9 33 34 9 33 34 9 33 34 18 20 18 20 17 21 17 21 16 21 16 21 23 38 23 38 24 39 24 39 1 40 41 1 40 41 1 40 41 24 42 24 42 23 43 23 43 21 43 21</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="111">106.6297 -140.0809 -4.5832 -100.5775 135.884 20.207 158.332 37.2878 -91.7049 -85.845 152.7051 35.5364 92.4664 -28.9834 -146.1521 -1.5583 178.7242 179.9504 0.2329 1.5445 -178.7191 -179.9673 -0.231 -176.7972 -56.3546 60.6117 46.1805 166.6231 -76.4106 163.9887 44.7255 -74.1941 -59.0257 -178.2888 62.7915 179.8107 -58.4073 58.0984 58.6086 -179.6094 -63.1037 -59.2057 62.5763 179.0821 179.0412 -61.224 59.0935 -59.3474 60.3874 -179.2951 57.6563 177.3911 -62.2914 178.6874 57.1312 -59.6867 56.9716 -64.5846 178.5975 -59.5281 178.9158 62.0979 179.6259 60.2569 -56.2654 -58.9694 -178.3384 65.1393 57.2984 -62.0707 -178.593 -179.8388 0.0775 -0.1393 179.777 179.8538 -0.0526 0.1341 -179.7724 0.0032 179.9193 -179.9218 -0.0056 -179.9501 0.0343 -0.0432 179.9412 179.942 -0.0446 0.0461 -179.9405 -176.6763 -55.7117 64.5862 -58.5359 62.4287 -177.2735 58.4411 179.4057 -60.2965 0.0511 -179.9547 -179.9332 0.0611 -0.0378 179.9616 179.9487 -0.0519 -0.0109 179.9897 179.9948</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="111">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="-7.861986"
                                 y3="1.273868"
                                 z3="0.044336">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="-8.552547"
                                 y3="-0.630645"
                                 z3="-0.309506">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="3.523052"
                                 y3="-2.449965"
                                 z3="0.235739">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="4.107954"
                                 y3="2.059726"
                                 z3="1.109827">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-7.627505"
                                 y3="-1.417686"
                                 z3="0.849712">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-9.90083"
                                 y3="-0.747391"
                                 z3="0.134486">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-8.091469"
                                 y3="-1.083927"
                                 z3="-1.575985">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="3.512536"
                                 y3="-0.190203"
                                 z3="0.85225">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="-3.852924"
                                 y3="0.637045"
                                 z3="-0.201724">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.065799"
                                 y3="0.059905"
                                 z3="0.473572">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.304071"
                                 y3="0.114196"
                                 z3="1.160208">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.184028"
                                 y3="-0.1436"
                                 z3="1.507503">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.427373"
                                 y3="0.307285"
                                 z3="0.134135">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.800395"
                                 y3="0.354407"
                                 z3="0.823871">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="4.05757"
                                 y3="-1.372583"
                                 z3="0.23618">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="4.360614"
                                 y3="0.962784"
                                 z3="0.686631">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="5.372131"
                                 y3="-0.930657"
                                 z3="-0.344826">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="5.551661"
                                 y3="0.455834"
                                 z3="-0.077836">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-5.228772"
                                 y3="0.586749"
                                 z3="0.385059">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="6.3202"
                                 y3="-1.653783"
                                 z3="-1.034765">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="6.679798"
                                 y3="1.124421"
                                 z3="-0.499869">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-6.17315"
                                 y3="1.217194"
                                 z3="-0.636461">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="7.480448"
                                 y3="-0.969413"
                                 z3="-1.47095">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="7.655647"
                                 y3="0.384355"
                                 z3="-1.210361">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.243068"
                                 y3="0.992676"
                                 z3="-0.097947">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="1.087851"
                                 y3="-0.761257"
                                 z3="-0.271011">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-0.474835"
                                 y3="-0.816517"
                                 z3="1.736444">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-0.323408"
                                 y3="0.940298"
                                 z3="1.898632">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="2.190504"
                                 y3="0.688271"
                                 z3="2.249957">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="2.034638"
                                 y3="-1.097637"
                                 z3="2.063937">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-1.400689"
                                 y3="-0.506839"
                                 z3="-0.615691">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-1.268248"
                                 y3="1.245798"
                                 z3="-0.436357">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-2.821571"
                                 y3="1.182093"
                                 z3="1.568201">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-2.980807"
                                 y3="-0.58779"
                                 z3="1.385393">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-3.782725"
                                 y3="-0.044153"
                                 z3="-0.96727">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-5.239509"
                                 y3="1.172127"
                                 z3="1.333267">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-5.556548"
                                 y3="-0.446499"
                                 z3="0.65167">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="6.186898"
                                 y3="-2.716614"
                                 z3="-1.240681">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="6.821468"
                                 y3="2.186716"
                                 z3="-0.296691">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-5.877562"
                                 y3="2.267925"
                                 z3="-0.854274">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-6.155233"
                                 y3="0.686688"
                                 z3="-1.611387">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="8.243837"
                                 y3="-1.523166"
                                 z3="-2.019962">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="8.556696"
                                 y3="0.894676"
                                 z3="-1.554612">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-8.078941"
                                 y3="-2.068012"
                                 z3="1.413158">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a22" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a44" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a35" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a12 a29" order="S"/>
                           <bond atomRefs2="a12 a30" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a13 a31" order="S"/>
                           <bond atomRefs2="a14 a33" order="S"/>
                           <bond atomRefs2="a14 a34" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a20" order="S"/>
                           <bond atomRefs2="a18 a21" order="S"/>
                           <bond atomRefs2="a19 a22" order="S"/>
                           <bond atomRefs2="a19 a37" order="S"/>
                           <bond atomRefs2="a19 a36" order="S"/>
                           <bond atomRefs2="a20 a23" order="S"/>
                           <bond atomRefs2="a20 a38" order="S"/>
                           <bond atomRefs2="a21 a24" order="S"/>
                           <bond atomRefs2="a21 a39" order="S"/>
                           <bond atomRefs2="a22 a40" order="S"/>
                           <bond atomRefs2="a22 a41" order="S"/>
                           <bond atomRefs2="a23 a24" order="S"/>
                           <bond atomRefs2="a23 a42" order="S"/>
                           <bond atomRefs2="a24 a43" order="S"/>
                        </bondArray>
                        <formula concise="C 15 H 20 N 2 O 5 S 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">352.3008999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H20N2O5S2/c18-14-12-6-2-3-7-13(12)15(19)17(14)10-5-1-4-8-16-9-11-23-24(20,21)22/h2-3,6-7,16,20H,1,4-5,8-11H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,23,24,13,10,20,21,14,19,12,22,17,18,15,16,9,8,3,4,5,6,7,1,2/E:(2,3)(6,7)(12,13)(14,15)(18,19)(21,22)/CRV:2.3,3.3,6.3,7.3,12.3,13.3,14.3,15.3,18.1,19.1,21.1,22.1/rA:44SSO1O1OO1O1NNCCCCCC3C3C3C3CC3C3CC3C3HHHHHHHHHHHHHHHHHHHH/rB:s1;;;s2;s2;s2;;;;s10;s8s10;s11;s9s13;s3s8;s4s8;s15;s16s17;s9;s17;s18;s1s19;s20;s21s23;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s9;s19;s19;s20;s21;s22;s22;s23;s24;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="990">0.000000 2.056514 0.000000 11.980094 12.224046 0.000000 12.042936 13.020787 4.630708 0.000000 2.819233 1.678965 11.215056 12.242592 0.000000 2.872368 1.424298 13.531800 14.320518 2.475651 0.000000 2.870070 1.421980 11.834082 12.881074 2.492120 2.512520 0.000000 11.496781 12.128887 2.342375 2.341591 11.207463 13.444108 11.888986 0.000000 4.066776 4.868790 8.007873 8.192665 4.424353 6.213442 4.776568 7.486334 0.000000 9.020160 9.674846 3.520526 3.695783 8.826001 11.001530 9.453285 2.488468 4.998295 0.000000 7.727360 8.411433 4.698557 4.822198 7.488375 9.689800 8.340613 3.841092 3.837002 1.533284 0.000000 10.250486 10.900127 2.954605 2.951996 9.915753 12.177583 10.769306 1.482047 6.322630 1.536510 2.525413 0.000000 6.507426 7.200322 5.667403 5.887518 6.475277 8.538842 7.019270 5.016561 2.470798 2.528304 1.533596 3.889943 0.000000 5.203152 5.944924 6.942362 7.121458 5.142176 7.218406 5.985280 6.336442 1.496511 3.893186 2.530308 5.055674 1.537253 0.000000 12.211319 12.643706 1.202689 3.542110 11.701258 13.972764 12.286839 1.440356 8.173511 3.325518 4.699814 2.576203 5.737331 7.096447 0.000000 12.243417 13.049177 3.542834 1.202586 12.223266 14.374225 12.820407 1.440849 8.267859 3.422921 4.764836 2.575935 5.851130 7.188116 2.397641 0.000000 13.422117 13.927954 2.462610 3.557604 13.063486 15.281579 13.520642 2.332243 9.358408 4.493939 5.964572 3.770223 6.927854 8.355084 1.503641 2.381636 0.000000 13.439123 14.147890 3.557703 2.463190 13.343944 15.500720 13.811239 2.332478 9.407146 4.536934 5.994920 3.770089 6.983832 8.401202 2.382021 1.503330 1.423331 0.000000 2.742634 3.607208 9.264899 9.479947 3.160314 4.865269 3.851219 8.788196 1.496597 6.317201 5.007678 7.532788 3.819908 2.478619 9.491959 9.601493 10.733797 10.791161 0.000000 14.521364 14.925529 3.173661 4.825293 14.076415 16.288355 14.433082 3.685901 10.461085 5.728921 7.198932 5.084457 8.076943 9.522217 2.610339 3.694537 1.377593 2.440666 11.849668 0.000000 14.552731 15.334302 4.825184 3.174949 14.593923 16.698003 14.974150 3.686192 10.548206 5.796358 7.249196 5.084227 8.172875 9.603086 3.694980 2.610081 2.440774 1.377612 11.953503 2.851989 0.000000 1.821775 3.030336 10.403130 10.462336 3.356553 4.283638 3.139715 9.899977 2.430847 7.414437 6.236242 8.734459 4.893276 3.775241 10.589432 10.619580 11.746992 11.762777 1.527355 12.825169 12.854009 0.000000 15.579431 16.078577 4.556951 5.216302 15.291719 17.456676 15.572692 4.663556 11.516812 6.781474 8.288301 6.132309 9.140871 10.616705 3.846158 4.256983 2.390535 2.773502 12.937955 1.415908 2.442986 13.852738 0.000000 15.593666 16.264911 5.215642 4.558099 15.526300 17.644244 15.819646 4.663673 11.555449 6.809331 8.309615 6.132221 9.182312 10.652127 4.257402 3.845829 2.773599 2.390498 12.984398 2.443002 1.415902 13.865735 1.389708 0.000000 9.110506 9.931465 4.142638 3.287079 9.240940 11.281326 9.676283 2.729938 5.109440 1.108206 2.179064 2.180367 2.766745 4.196037 3.691546 3.214895 4.561723 4.341955 6.502521 5.801607 5.453158 7.439133 6.681305 6.536719 0.000000 9.183723 9.641360 3.006449 4.357256 8.811603 10.996169 9.277230 2.732566 5.135300 1.108692 2.179966 2.178581 2.762658 4.190696 3.074117 3.821043 4.288263 4.630791 6.492093 5.362593 5.905762 7.534584 6.507571 6.732811 1.769272 0.000000 7.861485 8.334860 4.572020 5.446777 7.232454 9.561403 8.310043 4.131972 4.157021 2.176353 1.107897 2.752232 2.176615 2.759000 4.806526 5.258287 6.207393 6.420992 5.137637 7.386008 7.743198 6.499035 8.578886 8.731007 3.096669 2.544586 0.000000 7.770447 8.663860 5.390209 4.638136 7.746622 9.883700 8.747184 4.133693 4.118366 2.176186 1.108192 2.759538 2.175522 2.762941 5.225527 4.838338 6.400995 6.217521 5.145726 7.711783 7.404836 6.381446 8.712132 8.581389 2.538290 3.097465 1.770772 0.000000 10.308261 11.122209 3.959960 2.618664 10.138493 12.358669 11.112942 2.114963 6.521992 2.194390 2.782089 1.115029 4.208430 5.201371 3.433417 2.688628 4.413228 4.095122 7.650739 5.773128 5.282569 8.863514 6.676569 6.475643 2.550088 3.110025 3.103565 2.550823 0.000000 10.375259 10.860009 2.717807 3.895883 9.743397 12.095489 10.760449 2.115610 6.542609 2.192673 2.784749 1.114506 4.205171 5.198436 2.740172 3.398893 4.119330 4.401127 7.642834 5.317640 5.752230 8.945299 6.493744 6.671812 3.109620 2.541956 2.546318 3.121039 1.802322 0.000000 6.734606 7.159480 5.361334 6.317422 6.461446 8.536570 6.783932 5.137596 2.737388 2.755223 2.177630 4.182116 1.107135 2.184779 5.591761 6.086744 6.791471 7.039261 4.105077 7.816856 8.244313 5.074358 8.934206 9.119489 3.083189 2.525146 2.546693 3.094602 4.747304 4.396694 0.000000 6.611296 7.523174 6.088262 5.653027 7.013435 8.878071 7.299501 5.155434 2.665742 2.771658 2.181555 4.198479 1.109770 2.174908 5.972651 5.746763 6.988560 6.874863 4.098148 8.145564 7.949226 4.909065 9.083899 8.998726 2.546625 3.099486 3.098986 2.537366 4.414758 4.759434 1.766759 0.000000 5.266533 6.297292 7.431120 6.999905 5.511087 7.476253 6.541604 6.520483 2.119764 4.191559 2.764899 5.178529 2.183031 1.113346 7.458098 7.239409 8.675260 8.564339 2.747522 9.919153 9.724004 4.011839 10.954315 10.868712 4.396956 4.737393 3.087056 2.531495 5.082278 5.387549 3.104961 2.536755 0.000000 5.393525 5.823985 6.862185 7.572041 4.750525 7.033986 5.927460 6.527313 2.186264 4.198327 2.776402 5.185339 2.186313 1.111571 7.174632 7.535848 8.537142 8.719702 2.726455 9.669655 9.990654 4.187710 10.850907 10.991686 4.747556 4.396333 2.540757 3.108092 5.396134 5.086753 2.551012 3.100593 1.786410 0.000000 4.404645 4.850549 7.785213 8.426355 4.468820 6.256166 4.474029 7.520161 1.027141 5.059154 4.080719 6.460382 2.623792 2.081348 8.042589 8.370381 9.218715 9.389986 2.077952 10.230570 10.537951 2.722969 11.312332 11.448977 5.204741 4.972075 4.341515 4.598849 6.823962 6.643776 2.451893 2.875489 2.975922 2.544334 0.000000 2.923881 4.113990 9.544977 9.392168 3.555767 5.181654 4.656952 8.870491 2.136616 6.460110 5.050516 7.541246 4.088796 2.622485 9.701280 9.624153 10.947356 10.906587 1.114397 12.133434 12.059542 2.180263 13.200270 13.167220 6.641113 6.807875 5.178743 4.953931 7.501968 7.654993 4.621028 4.348323 2.429345 2.863871 2.982286 0.000000 2.939993 3.151790 9.307310 9.994682 2.295929 4.385294 3.434325 9.074922 2.191959 6.644068 5.306741 7.793633 4.229198 2.875323 9.667550 10.016856 10.984691 11.168648 1.116297 12.056481 12.390399 2.192568 13.219010 13.368604 6.990560 6.715538 5.209362 5.555526 7.991185 7.748844 4.345228 4.736791 3.312467 2.681931 2.435015 1.784668 0.000000 14.661049 14.915415 3.057285 5.714921 14.031917 16.266036 14.375321 4.232650 10.636000 6.072345 7.477328 5.495078 8.307298 9.719310 2.919174 4.537380 2.157787 3.438046 11.994697 1.090771 3.942753 12.985019 2.186094 3.431348 6.285390 5.546527 7.540048 8.100147 6.304678 5.548229 7.927496 8.480970 10.209909 9.771129 10.325221 12.341406 12.109622 0.000000 14.715754 15.630036 5.715054 3.059016 14.935822 16.983231 15.320881 4.233065 10.786711 6.184202 7.562486 5.494665 8.471201 9.858664 4.537807 2.919030 3.438155 2.157837 12.175096 3.942773 1.090790 13.035164 3.431368 2.186127 5.708220 6.447136 8.147950 7.577747 5.493321 6.266840 8.657994 8.145449 9.872958 10.325303 10.857042 12.212834 12.690488 5.033532 0.000000 2.394491 3.981711 10.574411 10.178977 4.421493 5.124106 4.081319 9.855382 2.680438 7.405997 6.305592 8.739718 4.962383 3.993329 10.637163 10.435422 11.706667 11.598003 2.187059 12.813968 12.614297 1.113037 13.758527 13.668298 7.273353 7.617947 6.739070 6.339536 8.787790 9.079971 5.272441 4.739744 4.048024 4.643534 3.121989 2.528482 3.120739 13.059331 12.711525 0.000000 2.449327 3.029418 10.340197 10.706225 3.557103 4.374260 2.623993 10.015199 2.700045 7.542096 6.499660 8.942043 5.054053 4.158826 10.580900 10.767551 11.708975 11.809168 2.203205 12.706169 12.890504 1.110062 13.736600 13.820008 7.557710 7.507025 6.762730 6.811368 9.195722 9.152366 5.002160 5.057264 4.633412 4.547743 2.564724 3.121728 2.600762 12.808126 13.129100 1.775002 0.000000 16.476719 16.906826 5.313469 6.303826 16.129031 18.288587 16.347240 5.693119 12.421921 7.761962 9.266130 7.146153 10.075862 11.558016 4.757907 5.346495 3.376958 3.864726 13.847276 2.165191 3.430250 14.740189 1.091247 2.154079 7.683383 7.405908 9.519726 9.737645 7.730815 7.444022 9.799070 10.032683 11.943056 11.767073 12.162805 14.153069 14.097782 2.502518 4.330822 14.667826 14.573387 0.000000 16.500713 17.222169 6.303138 5.314874 16.524411 18.607249 16.765343 5.693285 12.485806 7.805377 9.300139 7.146010 10.142905 11.616049 5.346918 4.757616 3.864826 3.376934 13.924664 3.430277 2.165182 14.761957 2.154098 1.091250 7.457924 7.757151 9.763595 9.528023 7.419282 7.720133 10.099274 9.894610 11.802522 11.998138 12.389015 14.097947 14.347477 4.330809 2.502548 14.516339 14.713509 2.482014 0.000000 3.617859 2.293011 11.667838 12.870534 0.971694 2.588112 3.146992 11.755982 5.271091 9.435948 8.079271 10.442260 7.177833 5.837673 12.213263 12.824044 13.613061 13.942244 4.028425 14.611611 15.220765 4.315734 15.862521 16.139214 9.927291 9.411382 7.713182 8.332701 10.665778 10.180846 7.152100 7.796639 6.182812 5.308747 5.312242 4.308974 3.093806 14.525072 15.590012 5.365414 4.520719 16.688806 17.156037 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.7101454 0.0375058 0.0368220</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="93">-18.77261 -18.77259 -14.04749 -13.99020 -10.02636 -10.02633 -9.94977 -9.94343 -9.93925 -9.93897 -9.93484 -9.93482 -9.93360 -9.93322 -9.93121 -9.92357 -9.90024 -9.89910 -9.89650 -7.97272 -7.73101 -5.99237 -5.98950 -5.98796 -5.75578 -5.74817 -5.73835 -1.15132 -1.02475 -1.01275 -1.00253 -0.98074 -0.88274 -0.83214 -0.81479 -0.79078 -0.74758 -0.72461 -0.71456 -0.69848 -0.67336 -0.63377 -0.61450 -0.61326 -0.58170 -0.56627 -0.56114 -0.54996 -0.53108 -0.52025 -0.51715 -0.48949 -0.47631 -0.45591 -0.45321 -0.44280 -0.43732 -0.43525 -0.43077 -0.41609 -0.41591 -0.41091 -0.40470 -0.40105 -0.39561 -0.39176 -0.38403 -0.37490 -0.37430 -0.36595 -0.35113 -0.34926 -0.34628 -0.34252 -0.33711 -0.33478 -0.33118 -0.32813 -0.31152 -0.30771 -0.30415 -0.30229 -0.29595 -0.28970 -0.28723 -0.28194 -0.26193 -0.25981 -0.25178 -0.24107 -0.23414 -0.22755 -0.18243</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="198">-0.11533 -0.09661 -0.07523 -0.03626 -0.01634 -0.01058 0.02252 0.02697 0.04908 0.05882 0.07451 0.08071 0.08560 0.08843 0.09541 0.10137 0.10460 0.10737 0.10864 0.11425 0.11950 0.12395 0.12939 0.13976 0.14375 0.14695 0.14957 0.15040 0.15401 0.16257 0.17220 0.17909 0.18821 0.19067 0.19183 0.19547 0.19940 0.20148 0.21307 0.21700 0.22567 0.22704 0.23210 0.23877 0.25005 0.25170 0.26661 0.26818 0.27281 0.28034 0.28549 0.28698 0.28871 0.29429 0.29867 0.30539 0.31532 0.31982 0.32455 0.32620 0.32997 0.34342 0.34533 0.35184 0.35703 0.35987 0.36803 0.37772 0.38063 0.38809 0.39327 0.40663 0.41484 0.41875 0.42832 0.43194 0.43658 0.43949 0.44212 0.44807 0.45926 0.46287 0.47180 0.47978 0.48874 0.49705 0.50231 0.51471 0.52711 0.53353 0.54409 0.55153 0.55444 0.55810 0.55977 0.57362 0.58911 0.60368 0.60698 0.61322 0.61840 0.63976 0.65254 0.65877 0.66458 0.67315 0.67711 0.69630 0.70924 0.73645 0.74460 0.74601 0.75791 0.76791 0.77741 0.79074 0.79177 0.80510 0.81728 0.82755 0.84053 0.85118 0.86499 0.88697 0.89375 0.89998 0.91074 0.92866 0.94266 0.94784 0.95930 0.97704 0.98182 0.98529 0.99100 0.99968 1.01344 1.01923 1.02877 1.05535 1.07690 1.08417 1.08902 1.11114 1.12242 1.14748 1.15191 1.16305 1.18101 1.18864 1.19870 1.20711 1.22321 1.24541 1.26895 1.29000 1.32956 1.38525 1.40818 1.44589 1.45460 1.51172 1.55646 1.58414 1.66643 1.71666 4.90102 4.97889 5.07693 5.10489 5.13770 5.22720 7.10603 7.37230 22.25737 22.46920 22.48465 22.52563 22.55552 22.55814 22.56851 22.56894 22.60095 22.62075 22.66115 22.66990 22.67591 22.68022 22.78162 31.49811 31.50738 41.38805 41.48068 41.49502 41.53230 41.55012 191.32710 191.61729</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="296">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296</array>
                     <array dataType="xsd:string"
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                  </module>
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                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">1315.3570 12.4924 -6.6133 95.2022 -25.8028 3.3679 150.5373 -2.4897 -11.1843 45.0259</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-37745.7097 -1301.9647 -835.7812 296.4040 -1573.8544 257.8643 -106.0793 83.0674 -96.7186 -5518.6169 -5731.7828 -336.6064 -360.7832 -134.6430 21.2169</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>
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                           </atom>
                           <atom elementType="S"
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                                 x3="-8.78482"
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                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="O"
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                                 x3="3.666569"
                                 y3="-2.461443"
                                 z3="0.35908">
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                              </property>
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                           <atom elementType="O"
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                                 x3="4.208939"
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="O"
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                                 x3="-8.937426"
                                 y3="-1.605793"
                                 z3="0.842342">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-10.260979"
                                 y3="-0.564066"
                                 z3="-1.400687">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
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                           <atom elementType="N"
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                           <atom elementType="N"
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                                 z3="0.15328">
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                           </atom>
                           <atom elementType="C"
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                                 x3="1.155021"
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                                 z3="0.53459">
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                           <atom elementType="C"
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                                 x3="-0.188675"
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                           </atom>
                           <atom elementType="C"
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                                 x3="2.353208"
                                 y3="-0.052936"
                                 z3="1.498091">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.394572"
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                                 z3="0.34308">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.742646"
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                           <atom elementType="C"
                                 id="a17"
                                 x3="5.478796"
                                 y3="-0.921677"
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                           </atom>
                           <atom elementType="C"
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                                 x3="5.642042"
                                 y3="0.477038"
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                           <atom elementType="C"
                                 id="a19"
                                 x3="-5.220932"
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                              <property dictRef="g:atomicType">
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                           <atom elementType="C"
                                 id="a20"
                                 x3="6.431308"
                                 y3="-1.69952"
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                           <atom elementType="C"
                                 id="a21"
                                 x3="6.76374"
                                 y3="1.144041"
                                 z3="-0.754548">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-6.156389"
                                 y3="1.177092"
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                           <atom elementType="C"
                                 id="a23"
                                 x3="7.570108"
                                 y3="-1.033898"
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                           <atom elementType="C"
                                 id="a24"
                                 x3="7.733753"
                                 y3="0.365953"
                                 z3="-1.439693">
                              <property dictRef="g:atomicType">
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                           <atom elementType="H"
                                 id="a25"
                                 x3="1.285994"
                                 y3="1.038541"
                                 z3="-0.052865">
                              <property dictRef="g:atomicType">
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                           <atom elementType="H"
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                                 id="a40"
                                 x3="-5.794198"
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                                 z3="-0.773074">
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                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-6.235546"
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                                 z3="-1.22124">
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                           </atom>
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                                 id="a42"
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                                 y3="-1.607977"
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                                 id="a43"
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                                 y3="0.852034"
                                 z3="-1.855384">
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                           <atom elementType="H"
                                 id="a44"
                                 x3="-9.606439"
                                 y3="-2.335626"
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                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a22" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a44" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a35" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a12 a30" order="S"/>
                           <bond atomRefs2="a12 a29" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a31" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a14 a34" order="S"/>
                           <bond atomRefs2="a14 a33" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a20" order="S"/>
                           <bond atomRefs2="a18 a21" order="S"/>
                           <bond atomRefs2="a19 a22" order="S"/>
                           <bond atomRefs2="a19 a37" order="S"/>
                           <bond atomRefs2="a19 a36" order="S"/>
                           <bond atomRefs2="a20 a23" order="S"/>
                           <bond atomRefs2="a20 a38" order="S"/>
                           <bond atomRefs2="a21 a24" order="S"/>
                           <bond atomRefs2="a21 a39" order="S"/>
                           <bond atomRefs2="a22 a41" order="S"/>
                           <bond atomRefs2="a22 a40" order="S"/>
                           <bond atomRefs2="a23 a24" order="S"/>
                           <bond atomRefs2="a23 a42" order="S"/>
                           <bond atomRefs2="a24 a43" order="S"/>
                        </bondArray>
                        <formula concise="C 15 H 20 N 2 O 5 S 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">352.3008999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H19N2O2S.HO3S/c18-14-12-6-2-3-7-13(12)15(19)17(14)10-5-1-4-8-16-9-11-20;1-4(2)3/h2-3,6-7,16H,1,4-5,8-11H2;1H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,23,24,13,10,20,21,14,19,12,22,17,18,15,16,9,8,3,4,1;5,6,7,2/E:(2,3)(6,7)(12,13)(14,15)(18,19);(2,3)/CRV:2.3,3.3,6.3,7.3,12.3,13.3,14.3,15.3,18.1,19.1,20.1;2.1,3.1,4.3/rA:44S1S3O1O1OO1O1NNCCCCCC3C3C3C3CC3C3CC3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s2;s2;;;;s10;s8s10;s11;s9s13;s3s8;s4s8;s15;s16s17;s9;s17;s18;s1s19;s20;s21s23;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s9;s19;s19;s20;s21;s22;s22;s23;s24;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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6.399283 6.614130 2.099676 4.258342 2.819997 5.273850 2.181501 1.108434 7.554728 7.344860 8.788183 8.681056 2.748649 10.057141 9.866662 4.032190 11.103646 11.019135 4.459375 4.791161 3.141156 2.605756 5.198374 5.465032 3.095896 2.515550 0.000000 5.634069 6.426053 6.899090 7.623365 6.239074 8.041393 5.818988 6.559713 2.157757 4.219927 2.785222 5.225313 2.182945 1.118160 7.214027 7.571193 8.583862 8.766324 2.846599 9.737688 10.063201 4.293265 10.926662 11.070847 4.770521 4.411418 2.543717 3.121180 5.452540 5.114487 2.543979 3.092888 1.784609 0.000000 4.465046 5.005074 7.908597 8.481123 5.556211 6.508673 4.059080 7.591690 1.028174 5.114243 4.129954 6.535129 2.654742 2.108590 8.149027 8.433179 9.328933 9.479111 2.103778 10.372704 10.646363 2.688241 11.454958 11.577870 5.257955 5.025283 4.389814 4.656194 6.904412 6.712833 2.467948 2.892296 2.982652 2.610648 0.000000 3.010414 4.703633 9.695418 9.460252 4.806233 6.174585 4.756026 8.972545 2.095546 6.534311 5.133667 7.659056 4.104212 2.670818 9.826480 9.710616 11.069807 11.008494 1.106745 12.285876 12.173857 2.181801 13.348825 13.298157 6.677039 6.882847 5.309166 5.038932 7.631186 7.790501 4.641609 4.288718 2.433579 3.021512 2.987952 0.000000 2.998039 3.651870 9.567896 10.170394 3.539069 5.254274 3.453550 9.284248 2.175843 6.830173 5.476072 8.006667 4.359550 2.975316 9.912079 10.208815 11.228937 11.387211 1.114876 12.333627 12.625687 2.176058 13.494085 13.626362 7.152578 6.915400 5.404162 5.703042 8.200645 7.970594 4.498347 4.815786 3.335047 2.873742 2.551171 1.785495 0.000000 14.872907 15.236920 3.063661 5.767077 15.410948 16.704693 13.956367 4.243240 10.764230 6.140948 7.535616 5.491594 8.430590 9.826161 2.935973 4.539811 2.176437 3.452445 12.153742 1.094474 3.974682 13.089674 2.200891 3.468577 6.398601 5.625356 7.553121 8.145883 6.274158 5.504553 8.054182 8.651559 10.329863 9.823085 10.466132 12.492206 12.386239 0.000000 14.818500 15.925228 5.767452 3.065336 16.341140 17.383756 14.908826 4.244687 10.912962 6.213301 7.612163 5.495650 8.546031 9.955550 4.539986 2.937258 3.452361 2.176725 12.281281 3.974687 1.094475 13.081082 3.468620 2.200738 5.747448 6.465483 8.186167 7.635461 5.475916 6.255797 8.715455 8.241935 10.001826 10.384897 10.939467 12.298149 12.894166 5.069072 0.000000 2.440745 4.084888 10.582235 10.138120 5.151580 5.260348 3.956266 9.826450 2.691494 7.357692 6.296237 8.738314 4.890365 4.005146 10.621448 10.401612 11.688095 11.569129 2.207388 12.818421 12.597578 1.105664 13.761165 13.660373 7.201835 7.541049 6.757613 6.380092 8.821360 9.086740 5.152499 4.615360 4.093283 4.725542 2.995191 2.566488 3.114071 13.058938 12.675480 0.000000 2.433235 2.818583 10.445250 10.791461 3.979895 4.158334 2.240150 10.094471 2.737738 7.604523 6.556403 9.023742 5.089402 4.190139 10.683091 10.854500 11.824769 11.918012 2.188614 12.851059 13.025463 1.110812 13.891631 13.971346 7.633452 7.554841 6.804839 6.894121 9.297172 9.216479 5.008630 5.100333 4.661813 4.600687 2.549256 3.103926 2.518731 12.943137 13.246800 1.793118 0.000000 16.684084 17.203239 5.358463 6.360462 17.526264 18.639666 15.921775 5.724873 12.593717 7.848334 9.353184 7.166266 10.222688 11.698748 4.790650 5.371154 3.410648 3.894240 14.027581 2.180305 3.454151 14.860746 1.095226 2.175491 7.810507 7.495301 9.567669 9.818570 7.723263 7.431590 9.941902 10.226520 12.102832 11.854687 12.324075 14.316948 14.392505 2.535857 4.365792 14.681377 14.745161 0.000000 16.660070 17.506829 6.359830 5.359302 17.935467 18.942283 16.340521 5.725107 12.656277 7.876027 9.383334 7.167485 10.269476 11.752156 5.370495 4.791279 3.893738 3.410763 14.081861 3.453971 2.180206 14.856842 2.175470 1.095226 7.557309 7.821091 9.820001 9.614519 7.418435 7.717929 10.212179 10.058633 11.966356 12.087517 12.524333 14.233878 14.609912 4.365869 2.535387 14.515063 14.876976 2.491797 0.000000 4.174717 2.359375 13.277406 14.538365 1.003816 2.807613 3.236130 13.430054 6.424771 11.036601 9.761246 12.203212 8.637730 7.377425 13.841939 14.464124 15.189276 15.532829 5.284948 16.145135 16.797010 5.034462 17.374979 17.676545 11.426394 10.908659 9.504122 10.092288 12.508188 12.011251 8.482794 9.101540 7.775824 7.060260 6.359043 5.798419 4.456538 16.015682 17.155453 6.057095 4.774852 18.174207 18.678303 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.6126600 0.0356625 0.0349691</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= 268 269 270 270 270 MxSgAt= 44 MxSgA2= 44.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 18528 NPrTT= 92368 LenC2= 12146 LenP2D= 36895.</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= 296 RedAO= T EigKep= 6.80D-04 NBF= 296</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 296 1.00D-06 EigRej= -1.00D+00 NBFU= 296</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= 265 266 267 268 268 MxSgAt= 44 MxSgA2= 44.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1862.76044164249</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1862.24846520036</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.511976442132</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1863.24991145058</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.001446250225</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1863.47809728731</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.228185836733</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1863.54170292498</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.063605637662</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1863.58351552248</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.041812597507</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1863.58895860073</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.005443078248</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1863.58942680100</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000468200272</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1863.58954699956</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000120198553</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1863.58955787117</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000010871612</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1863.58966828152</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000110410349</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1863.58966778109</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000500423</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1863.58966983684</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002055743</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1863.58967064744</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000810607</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1863.58967087818</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000230734</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1863.58967088389</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000005714</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1863.58967088458</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000687</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1863.58967088458</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000004</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1863.58967088465</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000072</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1863.58967088</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">19</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.858811943570e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-8.688309810750e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.814125096596e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      285038 IEndB=      285038 NGot=   402653184 MDV=   402472699</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402472699 LenY=   402384642</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">1.91672975e+00 -1.93546516e-01 1.99271033e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="44">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="44">16 16 8 8 8 8 8 7 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</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002102106 0.090190008 0.019141594</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.079252128 0.039979248 0.077007908</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.032895835 -0.072388476 -0.001799535</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013712402 0.073594612 0.026173715</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.049847893 -0.023111448 0.033789900</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.208941019 -0.016327111 0.060227252</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.065994521 -0.072840200 -0.195536748</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000439311 0.000159103 0.002171236</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005120348 -0.000965875 0.017892632</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000828884 -0.000490285 -0.000476113</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001278613 -0.000651088 -0.002311978</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009470774 -0.001243358 0.001295676</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002707432 0.003673691 0.004100155</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001444896 0.009340016 -0.011195902</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.029224056 0.075754303 0.005841666</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009491199 -0.076878013 -0.023522240</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012845113 0.012165038 0.009670765</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.015838038 -0.011154571 0.005072044</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013692364 -0.001270585 -0.001729816</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008321793 -0.011043600 -0.007308038</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011152178 0.010565458 -0.003196099</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.019049041 0.000720967 -0.010080408</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002280789 -0.016515627 -0.005464840</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006532615 0.016267786 0.000829030</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000378927 0.000841956 0.002290043</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000081327 -0.000939299 0.002272772</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000099407 -0.001563142 -0.000153961</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000004915 0.001316902 -0.000330232</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001562812 -0.003511824 -0.005284848</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001297215 0.003846238 -0.003949260</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000521590 -0.002920877 0.000307604</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001493622 -0.000309209 0.002382866</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000341749 -0.002155053 -0.002763840</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000582638 -0.003637180 0.000670515</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001181021 -0.002584950 -0.004182797</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001170383 -0.000733054 -0.005940292</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000189120 0.003228964 -0.001419575</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000980588 -0.002578784 -0.000159085</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000312269 0.002598582 0.000850563</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003208318 -0.004215830 0.003714680</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003305486 -0.000815371 0.003742642</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002463035 -0.000670009 -0.001480032</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002614701 0.000529137 -0.001245188</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011841000 -0.013257192 0.010085569</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.208941019</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.033902836</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1863.70747096754</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1863.70748858912</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000017621578</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1863.70748564217</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000002946947</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1863.70748826799</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002625813</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1863.70748785484</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000413143</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1863.70748877807</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000923231</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1863.70748884086</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000062787</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1863.70748884721</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000006352</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1863.70748884803</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000817</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1863.70748884821</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000183</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1863.70748884819</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000025</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1863.70748884823</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000041</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1863.70748885</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">1.856488216588e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-8.532033239429e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.738011497810e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      285038 IEndB=      285038 NGot=   402653184 MDV=   402472699</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402472699 LenY=   402384642</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="296">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296</array>
                     <array dataType="xsd:string" dictRef="x:label" size="296">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="296">-88.312095 -88.122482 -18.811667 -18.802560 -18.801349 -18.775670 -18.775521 -14.062435 -14.013224 -10.032891 -10.032667 -9.948650 -9.946884 -9.946573 -9.946242 -9.944408 -9.942573 -9.942521 -9.941373 -9.941084 -9.939573 -9.909372 -9.909012 -9.908190 -7.902727 -7.721083 -5.922837 -5.921882 -5.918712 -5.745829 -5.740452 -5.729175 -1.007050 -0.992143 -0.974299 -0.925677 -0.910663 -0.892425 -0.849734 -0.815168 -0.754472 -0.745527 -0.726164 -0.714352 -0.689713 -0.658405 -0.636864 -0.624297 -0.611080 -0.584219 -0.567595 -0.563312 -0.554024 -0.536093 -0.521492 -0.480160 -0.479992 -0.464615 -0.461432 -0.452654 -0.440410 -0.439794 -0.435993 -0.429170 -0.425057 -0.418281 -0.413853 -0.410731 -0.407812 -0.391255 -0.384290 -0.379556 -0.372588 -0.367895 -0.362064 -0.355527 -0.350343 -0.348386 -0.343739 -0.338640 -0.337224 -0.331326 -0.313552 -0.312499 -0.308116 -0.296194 -0.292707 -0.285689 -0.274549 -0.268882 -0.262995 -0.260956 -0.259275 -0.249899 -0.242889 -0.229936 -0.227943 -0.196381 -0.184233 -0.127765 -0.105194 -0.082913 -0.045673 -0.026950 -0.019459 0.009087 0.018851 0.044058 0.054136 0.067845 0.075143 0.081226 0.081377 0.093304 0.095653 0.101223 0.103104 0.104431 0.114647 0.118176 0.124257 0.125176 0.135652 0.137085 0.141186 0.144480 0.149271 0.156962 0.163143 0.169528 0.175395 0.181945 0.184235 0.186325 0.190702 0.195097 0.203458 0.211376 0.214057 0.218465 0.220882 0.227629 0.244433 0.247654 0.256089 0.261364 0.264681 0.270970 0.277687 0.280058 0.284847 0.286009 0.291838 0.300964 0.312266 0.312618 0.318823 0.319083 0.322673 0.336586 0.337827 0.345655 0.346789 0.355387 0.358643 0.366373 0.373375 0.375026 0.387423 0.401609 0.403835 0.410711 0.420790 0.424814 0.427942 0.430857 0.434674 0.440253 0.448211 0.454151 0.456854 0.472953 0.484082 0.486194 0.494003 0.500546 0.506651 0.523054 0.524301 0.539636 0.543011 0.551990 0.553684 0.585968 0.591611 0.593546 0.596628 0.609195 0.615321 0.634757 0.644415 0.651912 0.664095 0.664173 0.674655 0.700218 0.706077 0.727670 0.735356 0.743398 0.751611 0.761034 0.769705 0.777248 0.781322 0.788521 0.800446 0.814542 0.822739 0.831599 0.869468 0.876027 0.881130 0.889993 0.902202 0.905017 0.915749 0.940261 0.946062 0.971662 0.972387 0.979999 0.981703 0.988544 1.009529 1.011795 1.025364 1.041665 1.058694 1.065186 1.085920 1.096522 1.107162 1.115594 1.139714 1.150063 1.153479 1.167858 1.179523 1.180782 1.193501 1.211395 1.244724 1.275082 1.293092 1.319515 1.347587 1.396374 1.433561 1.503125 1.521279 1.555403 1.664282 1.715432 4.977058 5.020009 5.027426 5.104423 5.124940 5.168873 7.092122 7.333184 22.247289 22.459638 22.473319 22.512262 22.540723 22.548635 22.553641 22.562930 22.591753 22.607718 22.647281 22.660305 22.664571 22.664772 22.763392 31.475933 31.486669 41.332141 41.363069 41.423098 41.524653 41.546052 191.283008 191.560490</array>
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                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.856488216588D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT12186.200S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-11-10T11:28:24.000+01:00</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">
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="44">S S O O O O O N 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</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="44">0.194693 0.967294 -0.161302 -0.161113 -0.627674 -0.513600 -0.482376 -0.252914 -0.281116 -0.378379 -0.366222 -0.372238 -0.403400 -0.389509 0.085116 0.083944 0.176405 0.172191 -0.311538 -0.365391 -0.364768 -0.735329 -0.215522 -0.215177 0.223510 0.228748 0.198212 0.200503 0.236637 0.234481 0.193695 0.223632 0.215133 0.191628 0.246057 0.219318 0.274080 0.269458 0.269489 0.303762 0.298141 0.240674 0.240705 0.410060</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="296">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296</array>
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                        id="a28"
                        x3="-0.17453181"
                        y3="0.99406012"
                        z3="2.0208706"/>
                  <atom elementType="H"
                        id="a29"
                        x3="2.40574966"
                        y3="0.80555726"
                        z3="2.19171502"/>
                  <atom elementType="H"
                        id="a30"
                        x3="2.24516264"
                        y3="-0.98356547"
                        z3="2.08446956"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-1.39224567"
                        y3="-0.5084471"
                        z3="-0.39385087"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-1.29580796"
                        y3="1.26186271"
                        z3="-0.23399934"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-2.76462883"
                        y3="1.18239321"
                        z3="1.80664776"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-2.83990642"
                        y3="-0.5972025"
                        z3="1.6961801"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-3.80954636"
                        y3="-0.09872941"
                        z3="-0.67590878"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-5.18404224"
                        y3="1.30540068"
                        z3="1.57509973"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-5.6372928"
                        y3="-0.35089327"
                        z3="1.08597302"/>
                  <atom elementType="H"
                        id="a38"
                        x3="6.294712"
                        y3="-2.7795583"
                        z3="-1.18289325"/>
                  <atom elementType="H"
                        id="a39"
                        x3="6.88018299"
                        y3="2.22491526"
                        z3="-0.62795173"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-5.79419801"
                        y3="2.14244963"
                        z3="-0.77307447"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-6.23554605"
                        y3="0.46327348"
                        z3="-1.22124009"/>
                  <atom elementType="H"
                        id="a42"
                        x3="8.33518925"
                        y3="-1.60797697"
                        z3="-2.12863062"/>
                  <atom elementType="H"
                        id="a43"
                        x3="8.62282298"
                        y3="0.85203436"
                        z3="-1.85538448"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-9.60643946"
                        y3="-2.33562571"
                        z3="0.67677393"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a22" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a5 a44" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a9 a35" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a25" order="S"/>
                  <bond atomRefs2="a10 a26" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a11 a28" order="S"/>
                  <bond atomRefs2="a12 a30" order="S"/>
                  <bond atomRefs2="a12 a29" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a31" order="S"/>
                  <bond atomRefs2="a13 a32" order="S"/>
                  <bond atomRefs2="a14 a34" order="S"/>
                  <bond atomRefs2="a14 a33" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a20" order="S"/>
                  <bond atomRefs2="a18 a21" order="S"/>
                  <bond atomRefs2="a19 a22" order="S"/>
                  <bond atomRefs2="a19 a37" order="S"/>
                  <bond atomRefs2="a19 a36" order="S"/>
                  <bond atomRefs2="a20 a23" order="S"/>
                  <bond atomRefs2="a20 a38" order="S"/>
                  <bond atomRefs2="a21 a24" order="S"/>
                  <bond atomRefs2="a21 a39" order="S"/>
                  <bond atomRefs2="a22 a41" order="S"/>
                  <bond atomRefs2="a22 a40" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a23 a42" order="S"/>
                  <bond atomRefs2="a24 a43" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">352.3008999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C15H19N2O2S.HO3S/c18-14-12-6-2-3-7-13(12)15(19)17(14)10-5-1-4-8-16-9-11-20;1-4(2)3/h2-3,6-7,16H,1,4-5,8-11H2;1H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,23,24,13,10,20,21,14,19,12,22,17,18,15,16,9,8,3,4,1;5,6,7,2/E:(2,3)(6,7)(12,13)(14,15)(18,19);(2,3)/CRV:2.3,3.3,6.3,7.3,12.3,13.3,14.3,15.3,18.1,19.1,20.1;2.1,3.1,4.3/rA:44S1S3O1O1OO1O1NNCCCCCC3C3C3C3CC3C3CC3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s2;s2;;;;s10;s8s10;s11;s9s13;s3s8;s4s8;s15;s16s17;s9;s17;s18;s1s19;s20;s21s23;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s9;s19;s19;s20;s21;s22;s22;s23;s24;s5;/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-KIMIK2065</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000208216</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">10-Nov-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">126</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C15H20N2O5S2)]</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="-7.89094"
                        y3="1.44805"
                        z3="0.26554"/>
                  <atom elementType="S"
                        id="a2"
                        x3="-8.78482"
                        y3="-0.63992"
                        z3="-0.74315"/>
                  <atom elementType="O"
                        id="a3"
                        x3="3.66657"
                        y3="-2.46144"
                        z3="0.35908"/>
                  <atom elementType="O"
                        id="a4"
                        x3="4.20894"
                        y3="2.18765"
                        z3="0.87516"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-8.93743"
                        y3="-1.60579"
                        z3="0.84234"/>
                  <atom elementType="O"
                        id="a6"
                        x3="-10.26098"
                        y3="-0.56407"
                        z3="-1.40069"/>
                  <atom elementType="O"
                        id="a7"
                        x3="-7.57508"
                        y3="-1.28866"
                        z3="-1.61451"/>
                  <atom elementType="N"
                        id="a8"
                        x3="3.63938"
                        y3="-0.12158"
                        z3="0.78927"/>
                  <atom elementType="N"
                        id="a9"
                        x3="-3.86826"
                        y3="0.50637"
                        z3="0.15328"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.15502"
                        y3="0.10923"
                        z3="0.53459"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.18868"
                        y3="0.15566"
                        z3="1.29414"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.35321"
                        y3="-0.05294"
                        z3="1.49809"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.39457"
                        y3="0.32224"
                        z3="0.34308"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.74265"
                        y3="0.33723"
                        z3="1.08983"/>
                  <atom elementType="C"
                        id="a15"
                        x3="4.19222"
                        y3="-1.32442"
                        z3="0.26004"/>
                  <atom elementType="C"
                        id="a16"
                        x3="4.46451"
                        y3="1.01021"
                        z3="0.51943"/>
                  <atom elementType="C"
                        id="a17"
                        x3="5.4788"
                        y3="-0.92168"
                        z3="-0.39585"/>
                  <atom elementType="C"
                        id="a18"
                        x3="5.64204"
                        y3="0.47704"
                        z3="-0.24057"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-5.22093"
                        y3="0.6134"
                        z3="0.71216"/>
                  <atom elementType="C"
                        id="a20"
                        x3="6.43131"
                        y3="-1.69952"
                        z3="-1.07005"/>
                  <atom elementType="C"
                        id="a21"
                        x3="6.76374"
                        y3="1.14404"
                        z3="-0.75455"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-6.15639"
                        y3="1.17709"
                        z3="-0.37383"/>
                  <atom elementType="C"
                        id="a23"
                        x3="7.57011"
                        y3="-1.0339"
                        z3="-1.59515"/>
                  <atom elementType="C"
                        id="a24"
                        x3="7.73375"
                        y3="0.36595"
                        z3="-1.43969"/>
                  <atom elementType="H"
                        id="a25"
                        x3="1.28599"
                        y3="1.03854"
                        z3="-0.05287"/>
                  <atom elementType="H"
                        id="a26"
                        x3="1.15034"
                        y3="-0.73658"
                        z3="-0.17976"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-0.30954"
                        y3="-0.77544"
                        z3="1.88582"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-0.17453"
                        y3="0.99406"
                        z3="2.02087"/>
                  <atom elementType="H"
                        id="a29"
                        x3="2.40575"
                        y3="0.80556"
                        z3="2.19172"/>
                  <atom elementType="H"
                        id="a30"
                        x3="2.24516"
                        y3="-0.98357"
                        z3="2.08447"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-1.39225"
                        y3="-0.50845"
                        z3="-0.39385"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-1.29581"
                        y3="1.26186"
                        z3="-0.2340"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-2.76463"
                        y3="1.18239"
                        z3="1.80665"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-2.83991"
                        y3="-0.5972"
                        z3="1.69618"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-3.80955"
                        y3="-0.09873"
                        z3="-0.67591"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-5.18404"
                        y3="1.3054"
                        z3="1.5751"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-5.63729"
                        y3="-0.35089"
                        z3="1.08597"/>
                  <atom elementType="H"
                        id="a38"
                        x3="6.29471"
                        y3="-2.77956"
                        z3="-1.18289"/>
                  <atom elementType="H"
                        id="a39"
                        x3="6.88018"
                        y3="2.22492"
                        z3="-0.62795"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-5.7942"
                        y3="2.14245"
                        z3="-0.77307"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-6.23555"
                        y3="0.46327"
                        z3="-1.22124"/>
                  <atom elementType="H"
                        id="a42"
                        x3="8.33519"
                        y3="-1.60798"
                        z3="-2.12863"/>
                  <atom elementType="H"
                        id="a43"
                        x3="8.62282"
                        y3="0.85203"
                        z3="-1.85538"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-9.60644"
                        y3="-2.33563"
                        z3="0.67677"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a22" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a5 a44" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a9 a35" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a25" order="S"/>
                  <bond atomRefs2="a10 a26" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a11 a28" order="S"/>
                  <bond atomRefs2="a12 a30" order="S"/>
                  <bond atomRefs2="a12 a29" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a31" order="S"/>
                  <bond atomRefs2="a13 a32" order="S"/>
                  <bond atomRefs2="a14 a34" order="S"/>
                  <bond atomRefs2="a14 a33" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a20" order="S"/>
                  <bond atomRefs2="a18 a21" order="S"/>
                  <bond atomRefs2="a19 a22" order="S"/>
                  <bond atomRefs2="a19 a37" order="S"/>
                  <bond atomRefs2="a19 a36" order="S"/>
                  <bond atomRefs2="a20 a23" order="S"/>
                  <bond atomRefs2="a20 a38" order="S"/>
                  <bond atomRefs2="a21 a24" order="S"/>
                  <bond atomRefs2="a21 a39" order="S"/>
                  <bond atomRefs2="a22 a41" order="S"/>
                  <bond atomRefs2="a22 a40" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a23 a42" order="S"/>
                  <bond atomRefs2="a24 a43" order="S"/>
               </bondArray>
               <formula concise="C 15 H 20 N 2 O 5 S 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">352.3008999999998</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/C15H19N2O2S.HO3S/c18-14-12-6-2-3-7-13(12)15(19)17(14)10-5-1-4-8-16-9-11-20;1-4(2)3/h2-3,6-7,16H,1,4-5,8-11H2;1H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,23,24,13,10,20,21,14,19,12,22,17,18,15,16,9,8,3,4,1;5,6,7,2/E:(2,3)(6,7)(12,13)(14,15)(18,19);(2,3)/CRV:2.3,3.3,6.3,7.3,12.3,13.3,14.3,15.3,18.1,19.1,20.1;2.1,3.1,4.3/rA:44S1S3O1O1OO1O1NNCCCCCC3C3C3C3CC3C3CC3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s2;s2;;;;s10;s8s10;s11;s9s13;s3s8;s4s8;s15;s16s17;s9;s17;s18;s1s19;s20;s21s23;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s9;s19;s19;s20;s21;s22;s22;s23;s24;s5;/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-10402.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=000208216-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000208216</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="44">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="44">32 32 16 16 16 16 16 14 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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="44">31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="44">0 0 0 0 0 0 0 2 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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="44">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000182 0.000045 0.086281 0.025825</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.802416e-05</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">2073.8260901666</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">296</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">680</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">296</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">98</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">98</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S"
                                 id="a1"
                                 x3="-7.89094"
                                 y3="1.448051"
                                 z3="0.26554">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="-8.78482"
                                 y3="-0.639922"
                                 z3="-0.743149">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="3.666569"
                                 y3="-2.461443"
                                 z3="0.35908">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="4.208939"
                                 y3="2.187648"
                                 z3="0.875162">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-8.937426"
                                 y3="-1.605793"
                                 z3="0.842342">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-10.260979"
                                 y3="-0.564066"
                                 z3="-1.400687">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-7.575079"
                                 y3="-1.288658"
                                 z3="-1.614507">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="3.639379"
                                 y3="-0.121579"
                                 z3="0.789272">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="-3.868259"
                                 y3="0.506367"
                                 z3="0.15328">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.155021"
                                 y3="0.109227"
                                 z3="0.53459">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.188675"
                                 y3="0.155659"
                                 z3="1.294141">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.353208"
                                 y3="-0.052936"
                                 z3="1.498091">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.394572"
                                 y3="0.322241"
                                 z3="0.34308">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.742646"
                                 y3="0.337226"
                                 z3="1.089825">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="4.192223"
                                 y3="-1.324424"
                                 z3="0.260043">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="4.464506"
                                 y3="1.010209"
                                 z3="0.519428">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="5.478796"
                                 y3="-0.921677"
                                 z3="-0.395849">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="5.642042"
                                 y3="0.477038"
                                 z3="-0.240569">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-5.220932"
                                 y3="0.613399"
                                 z3="0.712164">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="6.431308"
                                 y3="-1.69952"
                                 z3="-1.070052">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="6.76374"
                                 y3="1.144041"
                                 z3="-0.754548">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-6.156389"
                                 y3="1.177092"
                                 z3="-0.373832">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="7.570108"
                                 y3="-1.033898"
                                 z3="-1.595148">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="7.733753"
                                 y3="0.365953"
                                 z3="-1.439693">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.285994"
                                 y3="1.038541"
                                 z3="-0.052865">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="1.150338"
                                 y3="-0.736581"
                                 z3="-0.179756">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-0.309539"
                                 y3="-0.775444"
                                 z3="1.885824">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-0.174532"
                                 y3="0.99406"
                                 z3="2.020871">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="2.40575"
                                 y3="0.805557"
                                 z3="2.191715">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="2.245163"
                                 y3="-0.983565"
                                 z3="2.08447">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-1.392246"
                                 y3="-0.508447"
                                 z3="-0.393851">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-1.295808"
                                 y3="1.261863"
                                 z3="-0.233999">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-2.764629"
                                 y3="1.182393"
                                 z3="1.806648">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-2.839906"
                                 y3="-0.597203"
                                 z3="1.69618">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-3.809546"
                                 y3="-0.098729"
                                 z3="-0.675909">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-5.184042"
                                 y3="1.305401"
                                 z3="1.5751">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-5.637293"
                                 y3="-0.350893"
                                 z3="1.085973">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="6.294712"
                                 y3="-2.779558"
                                 z3="-1.182893">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="6.880183"
                                 y3="2.224915"
                                 z3="-0.627952">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-5.794198"
                                 y3="2.14245"
                                 z3="-0.773074">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-6.235546"
                                 y3="0.463273"
                                 z3="-1.22124">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="8.335189"
                                 y3="-1.607977"
                                 z3="-2.128631">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="8.622823"
                                 y3="0.852034"
                                 z3="-1.855384">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-9.606439"
                                 y3="-2.335626"
                                 z3="0.676774">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a22" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a44" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a35" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a12 a30" order="S"/>
                           <bond atomRefs2="a12 a29" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a31" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a14 a34" order="S"/>
                           <bond atomRefs2="a14 a33" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a20" order="S"/>
                           <bond atomRefs2="a18 a21" order="S"/>
                           <bond atomRefs2="a19 a22" order="S"/>
                           <bond atomRefs2="a19 a37" order="S"/>
                           <bond atomRefs2="a19 a36" order="S"/>
                           <bond atomRefs2="a20 a23" order="S"/>
                           <bond atomRefs2="a20 a38" order="S"/>
                           <bond atomRefs2="a21 a24" order="S"/>
                           <bond atomRefs2="a21 a39" order="S"/>
                           <bond atomRefs2="a22 a41" order="S"/>
                           <bond atomRefs2="a22 a40" order="S"/>
                           <bond atomRefs2="a23 a24" order="S"/>
                           <bond atomRefs2="a23 a42" order="S"/>
                           <bond atomRefs2="a24 a43" order="S"/>
                        </bondArray>
                        <formula concise="C 15 H 20 N 2 O 5 S 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">352.3008999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H19N2O2S.HO3S/c18-14-12-6-2-3-7-13(12)15(19)17(14)10-5-1-4-8-16-9-11-20;1-4(2)3/h2-3,6-7,16H,1,4-5,8-11H2;1H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,23,24,13,10,20,21,14,19,12,22,17,18,15,16,9,8,3,4,1;5,6,7,2/E:(2,3)(6,7)(12,13)(14,15)(18,19);(2,3)/CRV:2.3,3.3,6.3,7.3,12.3,13.3,14.3,15.3,18.1,19.1,20.1;2.1,3.1,4.3/rA:44S1S3O1O1OO1O1NNCCCCCC3C3C3C3CC3C3CC3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s2;s2;;;;s10;s8s10;s11;s9s13;s3s8;s4s8;s15;s16s17;s9;s17;s18;s1s19;s20;s21s23;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s9;s19;s19;s20;s21;s22;s22;s23;s24;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="990">0.000000 2.485177 0.000000 12.201185 12.632099 0.000000 12.137780 13.395964 4.708986 0.000000 3.279298 1.862787 12.642245 13.682770 0.000000 3.527324 1.617763 14.165924 14.904024 2.805025 0.000000 3.335254 1.625914 11.473671 12.535798 2.827131 2.790127 0.000000 11.648446 12.529075 2.379237 2.379980 12.664191 14.078767 11.528413 0.000000 4.132957 5.127391 8.100857 8.281844 5.534662 6.665396 4.481930 7.560650 0.000000 9.148456 10.049591 3.598197 3.709749 10.241752 11.598434 9.098755 2.508021 5.053361 0.000000 7.877384 8.870017 4.752522 4.862461 8.935742 10.451383 8.068782 3.871143 3.868320 1.544213 0.000000 10.426635 11.376440 2.970382 2.975230 11.415769 12.953065 10.477889 1.470161 6.389678 1.546054 2.558569 0.000000 6.593653 7.531362 5.776184 5.929772 7.801360 9.079617 6.680255 5.073138 2.487781 2.565634 1.544815 3.939627 0.000000 5.330883 6.389247 7.031684 7.196852 6.497066 7.971217 5.771423 6.405551 1.474018 3.943612 2.568556 5.127049 1.541154 0.000000 12.397156 13.033748 1.256556 3.565572 13.145567 14.568158 11.915730 1.425677 8.266472 3.369767 4.738383 2.555664 5.825005 7.179278 0.000000 12.365808 13.411252 3.565779 1.256274 13.658679 14.933355 12.441466 1.426392 8.356009 3.429969 4.794010 2.558444 5.901965 7.260943 2.364726 0.000000 13.594223 14.270625 2.494988 3.591087 14.485461 15.775871 13.115771 2.329833 9.471446 4.541311 6.011401 3.756464 7.023997 8.448915 1.499223 2.366157 0.000000 13.577209 14.478761 3.591204 2.494960 14.767253 15.979232 13.405136 2.330145 9.518498 4.568316 6.037870 3.757691 7.062474 8.490730 2.365978 1.499486 1.416744 0.000000 2.832854 4.048462 9.411004 9.561762 4.330599 5.590406 3.817490 8.891077 1.467492 6.398320 5.086436 7.643905 3.855130 2.522063 9.621178 9.695479 10.865925 10.905526 0.000000 14.724734 15.256479 3.204173 4.881891 15.487544 16.734127 14.022985 3.707000 10.603941 5.803934 7.270163 5.092887 8.205416 9.642346 2.631226 3.706398 1.402451 2.459347 12.012518 0.000000 14.693286 15.650571 4.881818 3.205008 16.019933 17.122388 14.569121 3.707669 10.689723 5.847260 7.315060 5.095089 8.272738 9.717203 3.706132 2.631996 2.459052 1.402595 12.085743 2.880259 0.000000 1.868390 3.216611 10.500790 10.489101 4.117972 4.575338 3.103527 9.949695 2.441978 7.444614 6.280053 8.799449 4.890770 3.808058 10.665512 10.659699 11.822980 11.819933 1.540200 12.930960 12.925779 0.000000 15.769155 16.381843 4.592876 5.270507 16.696320 17.838336 15.147342 4.687048 11.673288 6.855353 8.364314 6.143815 9.271533 10.744392 3.864744 4.277215 2.413400 2.799152 13.101450 1.419734 2.469870 13.956963 0.000000 15.754675 16.563822 5.269890 4.593630 16.941773 18.018791 15.398982 4.687203 11.711702 6.873385 8.383492 6.144616 9.300887 10.777487 4.276554 3.865384 2.798648 2.413606 13.134519 2.469651 1.419778 13.954571 1.417931 0.000000 9.191583 10.233036 4.252849 3.274949 10.597746 11.735312 9.293718 2.755630 5.185752 1.107195 2.183702 2.176174 2.802729 4.245883 3.758681 3.229746 4.641086 4.396097 6.565524 5.916579 5.523513 7.450589 6.794390 6.629424 0.000000 9.312122 9.951589 3.097888 4.361079 10.176600 11.477743 8.859808 2.740906 5.180941 1.107115 2.182068 2.174727 2.805535 4.233228 3.129225 3.811016 4.337800 4.653168 6.573511 5.441371 5.947891 7.555665 6.580667 6.792965 1.784814 0.000000 8.065165 8.874697 4.580718 5.497090 8.730336 10.482223 8.081075 4.150171 4.160437 2.180232 1.109797 2.786140 2.182262 2.791354 4.817718 5.277035 6.223523 6.442948 5.237189 7.418230 7.790203 6.565371 8.618167 8.778177 3.097545 2.529698 0.000000 7.926553 9.189492 5.427348 4.685309 9.216099 10.764350 8.555400 4.160217 4.167656 2.181667 1.109618 2.785493 2.180555 2.809535 5.248279 4.875989 6.439775 6.262105 5.227214 7.774722 7.474293 6.445985 8.784512 8.655114 2.536828 3.097282 1.779778 0.000000 10.494988 11.658975 3.952405 2.625829 11.674890 13.237343 10.885312 2.085250 6.603629 2.189809 2.821178 1.104937 4.253645 5.285781 3.385212 2.660245 4.372921 4.061713 7.771247 5.754968 5.271348 8.945965 6.662921 6.462816 2.519181 3.094854 3.156886 2.592793 0.000000 10.581203 11.391841 2.679830 3.921152 11.268556 12.989453 10.498222 2.089114 6.582045 2.187403 2.801075 1.105253 4.240901 5.254717 2.689937 3.368972 4.075806 4.367832 7.757325 5.290313 5.744934 9.016527 6.472802 6.660746 3.094692 2.527125 2.570851 3.125695 1.799513 0.000000 6.818776 7.401989 5.474734 6.344493 7.724123 8.925875 6.350288 5.183309 2.731271 2.780664 2.176910 4.220825 1.110457 2.177163 5.681522 6.118982 6.883457 7.104638 4.140126 7.942537 8.329521 5.053563 9.057759 9.227254 3.111658 2.561760 2.537806 3.093742 4.778758 4.427026 0.000000 6.616644 7.743470 6.232169 5.691182 8.232635 9.223311 6.916661 5.226573 2.708923 2.815291 2.187383 4.247841 1.107097 2.168134 6.086990 5.814826 7.119642 6.982103 4.089294 8.317277 8.077200 4.863331 9.258926 9.153651 2.597765 3.159169 3.101128 2.532473 4.449026 4.791213 1.780127 0.000000 5.359538 6.787120 7.532151 7.106958 6.841585 8.338608 6.399283 6.614130 2.099675 4.258342 2.819997 5.273851 2.181502 1.108434 7.554728 7.344860 8.788183 8.681056 2.748649 10.057141 9.866662 4.032190 11.103646 11.019135 4.459375 4.791162 3.141156 2.605756 5.198375 5.465032 3.095896 2.515550 0.000000 5.634070 6.426053 6.899090 7.623364 6.239074 8.041393 5.818988 6.559713 2.157757 4.219926 2.785222 5.225313 2.182945 1.118161 7.214026 7.571192 8.583861 8.766324 2.846600 9.737687 10.063201 4.293266 10.926662 11.070846 4.770521 4.411418 2.543716 3.121179 5.452540 5.114486 2.543979 3.092888 1.784610 0.000000 4.465046 5.005074 7.908598 8.481123 5.556211 6.508673 4.059081 7.591690 1.028174 5.114243 4.129954 6.535129 2.654742 2.108589 8.149027 8.433179 9.328932 9.479111 2.103778 10.372703 10.646363 2.688241 11.454958 11.577869 5.257955 5.025283 4.389814 4.656193 6.904412 6.712833 2.467947 2.892296 2.982652 2.610648 0.000000 3.010414 4.703633 9.695418 9.460252 4.806233 6.174585 4.756027 8.972545 2.095546 6.534310 5.133667 7.659057 4.104212 2.670818 9.826480 9.710616 11.069807 11.008494 1.106746 12.285875 12.173857 2.181802 13.348825 13.298157 6.677039 6.882847 5.309166 5.038932 7.631186 7.790501 4.641609 4.288718 2.433579 3.021512 2.987953 0.000000 2.998038 3.651870 9.567896 10.170394 3.539069 5.254274 3.453550 9.284248 2.175843 6.830173 5.476072 8.006668 4.359551 2.975316 9.912079 10.208816 11.228937 11.387211 1.114876 12.333628 12.625687 2.176058 13.494086 13.626362 7.152579 6.915400 5.404162 5.703042 8.200645 7.970595 4.498347 4.815787 3.335047 2.873742 2.551171 1.785495 0.000000 14.872907 15.236919 3.063660 5.767077 15.410948 16.704692 13.956367 4.243239 10.764230 6.140949 7.535616 5.491593 8.430589 9.826160 2.935973 4.539811 2.176437 3.452444 12.153742 1.094474 3.974682 13.089674 2.200890 3.468577 6.398601 5.625355 7.553120 8.145883 6.274158 5.504553 8.054183 8.651559 10.329863 9.823084 10.466131 12.492206 12.386239 0.000000 14.818499 15.925228 5.767452 3.065336 16.341140 17.383756 14.908826 4.244687 10.912962 6.213302 7.612162 5.495650 8.546031 9.955549 4.539986 2.937258 3.452361 2.176725 12.281282 3.974686 1.094474 13.081083 3.468620 2.200737 5.747448 6.465482 8.186167 7.635461 5.475915 6.255796 8.715455 8.241935 10.001826 10.384896 10.939467 12.298149 12.894167 5.069071 0.000000 2.440745 4.084888 10.582236 10.138120 5.151580 5.260348 3.956267 9.826450 2.691494 7.357692 6.296237 8.738314 4.890365 4.005146 10.621448 10.401612 11.688095 11.569129 2.207388 12.818421 12.597578 1.105664 13.761165 13.660373 7.201836 7.541049 6.757613 6.380092 8.821361 9.086740 5.152499 4.615360 4.093283 4.725543 2.995191 2.566488 3.114070 13.058938 12.675480 0.000000 2.433235 2.818583 10.445250 10.791461 3.979895 4.158333 2.240150 10.094471 2.737738 7.604523 6.556403 9.023742 5.089402 4.190138 10.683091 10.854500 11.824769 11.918012 2.188614 12.851059 13.025463 1.110812 13.891631 13.971346 7.633453 7.554841 6.804838 6.894121 9.297173 9.216479 5.008629 5.100334 4.661813 4.600687 2.549256 3.103926 2.518731 12.943137 13.246800 1.793119 0.000000 16.684083 17.203238 5.358463 6.360462 17.526264 18.639665 15.921775 5.724873 12.593717 7.848334 9.353183 7.166266 10.222688 11.698748 4.790651 5.371155 3.410648 3.894240 14.027582 2.180306 3.454151 14.860746 1.095226 2.175491 7.810507 7.495300 9.567669 9.818570 7.723262 7.431590 9.941902 10.226520 12.102832 11.854686 12.324075 14.316948 14.392505 2.535857 4.365792 14.681376 14.745160 0.000000 16.660070 17.506828 6.359830 5.359302 17.935467 18.942283 16.340521 5.725106 12.656277 7.876027 9.383333 7.167485 10.269476 11.752156 5.370495 4.791279 3.893738 3.410763 14.081861 3.453970 2.180206 14.856842 2.175470 1.095226 7.557309 7.821091 9.820001 9.614519 7.418434 7.717928 10.212179 10.058633 11.966356 12.087516 12.524333 14.233878 14.609912 4.365868 2.535387 14.515063 14.876976 2.491797 0.000000 4.174717 2.359375 13.277406 14.538364 1.003816 2.807613 3.236129 13.430054 6.424771 11.036600 9.761246 12.203212 8.637729 7.377425 13.841939 14.464123 15.189275 15.532829 5.284948 16.145134 16.797009 5.034462 17.374979 17.676544 11.426394 10.908659 9.504121 10.092288 12.508188 12.011251 8.482794 9.101540 7.775824 7.060260 6.359043 5.798419 4.456538 16.015681 17.155452 6.057095 4.774852 18.174207 18.678303 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C15H20N2O5S2</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="6.820085"
                                 y3="-1.438711"
                                 z3="-0.395257">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="7.707232"
                                 y3="0.882685"
                                 z3="-0.381257">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-4.75247"
                                 y3="1.998585"
                                 z3="1.373888">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-5.277637"
                                 y3="-2.405886"
                                 z3="-0.207058">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="7.854088"
                                 y3="1.053998"
                                 z3="1.467814">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="9.184515"
                                 y3="1.107759"
                                 z3="-1.00104">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="6.496128"
                                 y3="1.844844"
                                 z3="-0.882331">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="-4.716843"
                                 y3="-0.2922"
                                 z3="0.73217">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="2.793963"
                                 y3="-0.555109"
                                 z3="-0.093722">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.231292"
                                 y3="-0.380436"
                                 z3="0.409035">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.888404"
                                 y3="-0.752046"
                                 z3="1.074732">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.43133"
                                 y3="-0.661634"
                                 z3="1.342372">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.319345"
                                 y3="-0.480261"
                                 z3="0.150649">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.666506"
                                 y3="-0.817984"
                                 z3="0.818674">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-5.273624"
                                 y3="1.019244"
                                 z3="0.783783">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-5.537268"
                                 y3="-1.192646"
                                 z3="-0.009918">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-6.557796"
                                 y3="0.941985"
                                 z3="0.013976">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-6.715866"
                                 y3="-0.38314"
                                 z3="-0.461652">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="4.146318"
                                 y3="-0.892946"
                                 z3="0.365118">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-7.512422"
                                 y3="1.93422"
                                 z3="-0.252534">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-7.834332"
                                 y3="-0.759658"
                                 z3="-1.219638">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="5.085329"
                                 y3="-0.919356"
                                 z3="-0.855447">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-8.647981"
                                 y3="1.563778"
                                 z3="-1.019948">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-8.806446"
                                 y3="0.237555"
                                 z3="-1.49592">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-2.357938"
                                 y3="-0.95743"
                                 z3="-0.527405">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-2.22894"
                                 y3="0.693253"
                                 z3="0.139053">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-0.771879"
                                 y3="-0.175332"
                                 z3="2.015727">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-0.90026"
                                 y3="-1.824551"
                                 z3="1.359066">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-3.481465"
                                 y3="-1.737749"
                                 z3="1.588029">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-3.327615"
                                 y3="-0.083052"
                                 z3="2.278358">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="0.314775"
                                 y3="0.58975"
                                 z3="-0.146284">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="0.224934"
                                 y3="-1.070982"
                                 z3="-0.780909">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="1.690815"
                                 y3="-1.892108"
                                 z3="1.091239">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="1.759396"
                                 y3="-0.244798"
                                 z3="1.774244">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="2.733991"
                                 y3="0.352641"
                                 z3="-0.572821">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="4.110978"
                                 y3="-1.893866"
                                 z3="0.83607">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="4.55849"
                                 y3="-0.189822"
                                 z3="1.125828">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-7.379832"
                                 y3="2.954362"
                                 z3="0.121102">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-7.946784"
                                 y3="-1.786537"
                                 z3="-1.581229">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="4.727363"
                                 y3="-1.612104"
                                 z3="-1.639317">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="5.162832"
                                 y3="0.09446"
                                 z3="-1.302743">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-9.414575"
                                 y3="2.311681"
                                 z3="-1.249062">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-9.693107"
                                 y3="-0.018968"
                                 z3="-2.085451">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="8.520504"
                                 y3="1.784271"
                                 z3="1.641707">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a22" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a44" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a35" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a12 a30" order="S"/>
                           <bond atomRefs2="a12 a29" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a31" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a14 a34" order="S"/>
                           <bond atomRefs2="a14 a33" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a20" order="S"/>
                           <bond atomRefs2="a18 a21" order="S"/>
                           <bond atomRefs2="a19 a22" order="S"/>
                           <bond atomRefs2="a19 a37" order="S"/>
                           <bond atomRefs2="a19 a36" order="S"/>
                           <bond atomRefs2="a20 a23" order="S"/>
                           <bond atomRefs2="a20 a38" order="S"/>
                           <bond atomRefs2="a21 a24" order="S"/>
                           <bond atomRefs2="a21 a39" order="S"/>
                           <bond atomRefs2="a22 a41" order="S"/>
                           <bond atomRefs2="a22 a40" order="S"/>
                           <bond atomRefs2="a23 a24" order="S"/>
                           <bond atomRefs2="a23 a42" order="S"/>
                           <bond atomRefs2="a24 a43" order="S"/>
                        </bondArray>
                        <formula concise="C 15 H 20 N 2 O 5 S 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">352.3008999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H19N2O2S.HO3S/c18-14-12-6-2-3-7-13(12)15(19)17(14)10-5-1-4-8-16-9-11-20;1-4(2)3/h2-3,6-7,16H,1,4-5,8-11H2;1H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,23,24,13,10,20,21,14,19,12,22,17,18,15,16,9,8,3,4,1;5,6,7,2/E:(2,3)(6,7)(12,13)(14,15)(18,19);(2,3)/CRV:2.3,3.3,6.3,7.3,12.3,13.3,14.3,15.3,18.1,19.1,20.1;2.1,3.1,4.3/rA:44S1S3O1O1OO1O1NNCCCCCC3C3C3C3CC3C3CC3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s2;s2;;;;s10;s8s10;s11;s9s13;s3s8;s4s8;s15;s16s17;s9;s17;s18;s1s19;s20;s21s23;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s9;s19;s19;s20;s21;s22;s22;s23;s24;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.6126600 0.0356625 0.0349691</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= 18528 NPrTT= 92368 LenC2= 12146 LenP2D= 36895.</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= 296 RedAO= T EigKep= 6.80D-04 NBF= 296</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 296 1.00D-06 EigRej= -1.00D+00 NBFU= 296</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= 265 265 267 268 268 MxSgAt= 44 MxSgA2= 44.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1862.81167340899</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1862.16524889859</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.646424510396</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1862.50760441829</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.342355519694</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1860.88451529376</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.623089124525</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1863.17360226790</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-2.289086974135</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1863.53548694573</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.361884677828</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1862.50927232289</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.026214622838</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1863.32422465181</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.814952328924</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1863.66723037416</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.343005722342</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1863.68589051253</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.018660138375</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1863.70036790404</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.014477391512</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1863.70665324936</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.006285345316</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1863.70739490379</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000741654436</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1863.70740075565</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005851854</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1863.70740824459</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000007488946</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1863.70743341973</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000025175134</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1863.70740066348</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000032756245</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1863.70742910571</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000028442227</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1863.70743111865</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002012938</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1863.70743527029</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004151645</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1863.70743584246</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000572169</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1863.70743586333</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000020873</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1863.70743586371</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000377</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1863.70743586402</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000310</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1863.70743586414</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000114</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1863.70743586411</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000030</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">-1863.70743586</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">26</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.856488341681e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-8.532033728623e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.738011860912e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      285526 IEndB=      285526 NGot=   402653184 MDV=   402472211</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402472211 LenY=   402384154</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    44.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     45 centers per pass.</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1002.minotr">
                  <list cmlx:templateRef="l1002">
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="4">Minotr: Closed shell wavefunction.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=11111111111111111111111111111111111111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="3">Direct CPHF calculation.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to electric field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">with respect to dipole field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to nuclear coordinates.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">MDV= 402652444 using IRadAn= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Generate precomputed XC quadrature information.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">IRaf= 550000000 NMat= 135 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 135 NMatS0= 135 NMatT0= 0 NMatD0= 135 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Integrals replicated using symmetry in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">132 vectors produced by pass 0 Test12= 1.94D-14 1.00D-09 XBig12= 2.97D+04 1.71D+02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 132 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">132 vectors produced by pass 1 Test12= 1.94D-14 1.00D-09 XBig12= 1.15D+04 1.99D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">132 vectors produced by pass 2 Test12= 1.94D-14 1.00D-09 XBig12= 4.67D+01 6.96D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">132 vectors produced by pass 3 Test12= 1.94D-14 1.00D-09 XBig12= 3.69D-02 2.17D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">92 vectors produced by pass 4 Test12= 1.94D-14 1.00D-09 XBig12= 6.49D-06 1.96D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">13 vectors produced by pass 5 Test12= 1.94D-14 1.00D-09 XBig12= 6.06D-10 2.89D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 1.94D-14 1.00D-09 XBig12= 8.36D-14 3.93D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">1 vectors produced by pass 7 Test12= 1.94D-14 1.00D-09 XBig12= 1.91D-16 1.49D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 5.68D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 637 with 135 vectors.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">FullF1: Do perturbations 1 to 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Isotropic polarizability for W= 0.000000 300.05 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">481.481 26.338 245.052 22.966 10.675 173.611</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">1975.145 239.149 733.061 -48.651 20.977 368.488</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">PT4645.900S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-11-10T11:47:56.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="98">-88.31210 -88.12248 -18.81167 -18.80256 -18.80135 -18.77567 -18.77552 -14.06242 -14.01323 -10.03288 -10.03267 -9.94865 -9.94688 -9.94656 -9.94624 -9.94440 -9.94257 -9.94252 -9.94137 -9.94108 -9.93957 -9.90937 -9.90901 -9.90819 -7.90273 -7.72108 -5.92284 -5.92189 -5.91872 -5.74582 -5.74045 -5.72917 -1.00705 -0.99214 -0.97430 -0.92568 -0.91066 -0.89242 -0.84973 -0.81517 -0.75447 -0.74552 -0.72616 -0.71435 -0.68971 -0.65840 -0.63686 -0.62429 -0.61108 -0.58422 -0.56759 -0.56331 -0.55402 -0.53609 -0.52149 -0.48016 -0.47999 -0.46461 -0.46143 -0.45265 -0.44041 -0.43979 -0.43599 -0.42917 -0.42506 -0.41828 -0.41385 -0.41073 -0.40781 -0.39125 -0.38429 -0.37955 -0.37259 -0.36789 -0.36206 -0.35553 -0.35034 -0.34838 -0.34374 -0.33864 -0.33722 -0.33133 -0.31355 -0.31250 -0.30811 -0.29619 -0.29271 -0.28569 -0.27455 -0.26888 -0.26299 -0.26095 -0.25928 -0.24990 -0.24289 -0.22994 -0.22794 -0.19638</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="198">-0.18423 -0.12777 -0.10520 -0.08291 -0.04567 -0.02695 -0.01946 0.00909 0.01886 0.04406 0.05414 0.06785 0.07516 0.08123 0.08138 0.09330 0.09567 0.10122 0.10312 0.10444 0.11465 0.11818 0.12426 0.12518 0.13566 0.13709 0.14120 0.14449 0.14928 0.15697 0.16314 0.16953 0.17539 0.18197 0.18425 0.18633 0.19071 0.19510 0.20346 0.21139 0.21406 0.21848 0.22089 0.22764 0.24445 0.24770 0.25610 0.26139 0.26470 0.27098 0.27770 0.28007 0.28484 0.28603 0.29184 0.30097 0.31227 0.31263 0.31884 0.31909 0.32267 0.33660 0.33783 0.34566 0.34680 0.35539 0.35867 0.36638 0.37336 0.37503 0.38741 0.40168 0.40383 0.41072 0.42079 0.42483 0.42795 0.43085 0.43468 0.44024 0.44820 0.45416 0.45687 0.47294 0.48409 0.48619 0.49400 0.50054 0.50668 0.52306 0.52431 0.53962 0.54301 0.55200 0.55367 0.58599 0.59162 0.59356 0.59663 0.60921 0.61533 0.63477 0.64444 0.65192 0.66411 0.66418 0.67467 0.70023 0.70608 0.72769 0.73537 0.74339 0.75162 0.76102 0.76968 0.77726 0.78132 0.78851 0.80047 0.81455 0.82275 0.83161 0.86948 0.87603 0.88113 0.89000 0.90221 0.90503 0.91575 0.94024 0.94607 0.97168 0.97240 0.98000 0.98170 0.98856 1.00953 1.01183 1.02539 1.04168 1.05869 1.06521 1.08595 1.09653 1.10716 1.11560 1.13972 1.15006 1.15348 1.16787 1.17953 1.18078 1.19352 1.21140 1.24473 1.27509 1.29310 1.31952 1.34759 1.39639 1.43357 1.50313 1.52128 1.55542 1.66430 1.71542 4.97706 5.02002 5.02741 5.10442 5.12494 5.16889 7.09211 7.33319 22.24729 22.45964 22.47332 22.51226 22.54073 22.54864 22.55364 22.56293 22.59175 22.60772 22.64728 22.66031 22.66458 22.66477 22.76340 31.47593 31.48668 41.33214 41.36307 41.42310 41.52465 41.54605 191.28300 191.56050</array>
                     <module cmlx:templateRef="l601.state">
                        <scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
                     </module>
                     <module cmlx:templateRef="mulliken">
                        <module cmlx:templateRef="l601.mullik">
                           <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                           <list cmlx:templateRef="row">
                              <array dataType="xsd:integer" dictRef="cc:serial" size="44">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="44">S S O O O O O N 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</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="44">0.097868 0.969793 -0.200491 -0.200022 -0.558737 -0.496042 -0.503424 -0.219113 -0.279958 -0.373427 -0.357641 -0.370881 -0.403887 -0.367208 0.083695 0.083158 0.181502 0.178629 -0.265699 -0.353942 -0.353502 -0.762802 -0.211308 -0.211017 0.222205 0.225364 0.198030 0.198808 0.240692 0.238824 0.194193 0.225147 0.220466 0.201110 0.274007 0.220124 0.229606 0.270105 0.270014 0.298856 0.308836 0.239563 0.239504 0.379004</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="24">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="24">S S O O O O O N 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="24">0.097868 0.969793 -0.200491 -0.200022 -0.179733 -0.496042 -0.503424 -0.219113 -0.005951 0.074141 0.039197 0.108635 0.015452 0.054369 0.083695 0.083158 0.181502 0.178629 0.184030 -0.083837 -0.083488 -0.155110 0.028255 0.028487</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-2.55116203e+00 -2.52989894e-02 1.87278488e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">4.81480841e+02 2.63377218e+01 2.45051896e+02 2.29663820e+01 1.06748678e+01 1.73610950e+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">-11.4027 -5.0699 -0.0011 0.0004 0.0020 1.3280 7.7748 10.0147 15.4738</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="126">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="126">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="126">6.8680 9.7260 14.4198 16.8353 31.1029 36.7553 42.6728 52.1225 80.4196 95.6888 103.7965 113.4013 122.3099 135.4784 137.3704 138.3442 158.1852 173.1487 182.2821 191.2970 215.3381 229.9600 240.7624 260.8185 268.4791 280.3551 304.8298 309.4711 335.4965 366.8888 402.3438 412.1064 444.9363 455.7614 471.9152 523.2073 524.4124 542.6039 602.3098 607.2263 658.9338 676.7280 699.0952 700.9703 717.1857 733.2098 743.9015 753.8177 785.0461 796.5054 813.2347 826.0368 861.1840 907.1805 929.7783 945.9401 946.5382 974.9377 976.3150 1003.9882 1006.7069 1017.8496 1020.7275 1033.0903 1049.7981 1056.6032 1061.4126 1072.6475 1079.1013 1096.4248 1121.7512 1157.4178 1167.9043 1170.7724 1182.1216 1203.2903 1207.4970 1232.4492 1253.9865 1265.0076 1282.2902 1284.1790 1291.5624 1292.9342 1300.0280 1328.8624 1332.3652 1341.0704 1356.7055 1372.1593 1378.5226 1416.2709 1420.5422 1446.2334 1453.6030 1455.9970 1456.8814 1465.1844 1466.8326 1476.7131 1483.6138 1490.3142 1614.8635 1618.1134 1627.6353 1676.2329 2873.8331 2916.1414 2953.5569 2959.1527 2966.8286 2986.6114 2997.1540 3005.0678 3012.2315 3025.0333 3037.3931 3051.7745 3055.4860 3081.9174 3140.0091 3153.1940 3164.5972 3174.7913 3453.6104 3459.3835</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="126">8.1403 6.5995 5.4472 6.8247 8.3191 4.8686 2.4057 3.8606 3.2207 3.3472 3.4196 2.8170 2.8469 2.3959 5.0080 7.8028 2.5959 6.8820 2.1150 4.9101 4.6327 4.1677 4.4776 3.3227 4.8045 9.1058 6.4351 6.2791 7.8356 4.2604 12.9949 3.1672 4.7379 4.8788 3.1128 7.2031 17.2327 6.4875 1.7646 3.1577 4.7971 4.9740 5.1216 4.7911 3.0899 1.0864 1.2337 1.2192 5.2849 1.6759 1.6265 15.4606 2.5776 1.3889 9.2403 5.5885 1.5802 1.4134 1.9634 4.1348 1.3460 2.2495 2.3478 2.1553 3.6015 1.4755 2.1900 2.6680 2.2562 3.2181 1.2539 3.5835 1.2095 2.0241 1.6672 2.8747 1.6454 1.2400 1.3278 1.2496 1.1776 1.3817 1.1128 1.1032 1.2670 1.4130 1.3740 2.6966 1.5212 1.5909 1.4365 5.9149 1.0764 1.2334 2.4624 2.1280 1.2740 1.0672 1.0823 1.0929 1.0905 1.0861 7.6801 8.3082 10.9500 11.7453 1.0699 1.0691 1.0638 1.0591 1.0632 1.0593 1.0851 1.0988 1.0581 1.0903 1.1022 1.1039 1.0976 1.1061 1.0864 1.0906 1.0956 1.1004 1.0660 1.0749</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="126">0.0002 0.0004 0.0007 0.0011 0.0047 0.0039 0.0026 0.0062 0.0123 0.0181 0.0217 0.0213 0.0251 0.0259 0.0557 0.0880 0.0383 0.1216 0.0414 0.1059 0.1266 0.1299 0.1529 0.1332 0.2040 0.4217 0.3523 0.3543 0.5196 0.3379 1.2394 0.3169 0.5526 0.5971 0.4084 1.1618 2.7922 1.1254 0.3772 0.6860 1.2272 1.3421 1.4748 1.3870 0.9364 0.3441 0.4023 0.4082 1.9190 0.6264 0.6338 6.2155 1.1263 0.6735 4.7065 2.9463 0.8342 0.7915 1.1027 2.4556 0.8037 1.3731 1.4412 1.3553 2.3385 0.9705 1.4537 1.8086 1.5479 2.2793 0.9296 2.8283 0.9720 1.6346 1.3727 2.4524 1.4135 1.1097 1.2302 1.1782 1.1408 1.3425 1.0937 1.0866 1.2617 1.4701 1.4371 2.8574 1.6497 1.7649 1.6084 6.9902 1.2798 1.5200 3.0655 2.6579 1.5932 1.3498 1.3720 1.4041 1.4142 1.4213 11.8002 12.8166 17.0914 19.4439 5.2062 5.3565 5.4679 5.4643 5.5139 5.5671 5.7432 5.8463 5.6568 5.8782 5.9910 6.0573 6.0376 6.1897 6.3111 6.3887 6.4648 6.5350 7.4916 7.5791</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="126">0.1680 0.0408 0.6832 0.4154 0.6603 0.5407 2.1006 2.6681 0.3881 0.6968 3.6349 23.4203 1.0904 2.9504 0.2114 15.0429 6.0086 3.6719 74.7779 1.7689 50.6745 0.1151 10.0595 2.6464 2.5928 25.4094 9.5699 7.0910 34.3735 24.4460 43.4905 7.7908 4.1201 0.0047 62.5650 7.7652 197.2777 5.1153 199.8186 32.3562 0.0147 0.2528 3.1381 7.1792 75.7581 10.9149 12.7536 1.0777 0.0714 31.0222 3.9659 88.9342 14.8049 0.0092 75.2346 12.5700 36.1157 2.2102 3.7019 3.0100 0.0031 0.3375 23.2197 38.4626 8.0330 37.7185 18.8833 9.5040 1.2566 2.1875 43.5698 11.7078 8.5780 3.2612 64.4157 17.7950 43.4700 15.3165 4.8724 20.4563 1.4484 0.6794 11.6940 3.5489 8.4880 99.7552 74.4098 212.6846 6.1337 32.5579 94.7636 11.0408 14.8255 20.8656 11.5040 12.0575 30.6922 1.1155 2.0554 7.1065 6.0521 23.0099 2.1367 135.2971 310.9853 42.8238 86.6898 34.4999 4.1649 7.6376 33.5310 18.3122 33.8657 1.1832 37.3803 22.3418 9.7038 61.6548 7.9753 16.4764 1.6071 5.0521 5.9343 22.5286 78.3459 40.1968</array>
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                  </module>
                  <table id="l716.forcematrix"/>
               </property>
               <property dictRef="cc:thermochemistry">
                  <list id="l716.thermochemistry">
                     <scalar dataType="xsd:double" dictRef="cc:temp" units="si:k">298.150</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:press" units="nonsi:atm">1.00000</scalar>
                     <list cmlx:templateRef="mass">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="44">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44</array>
                        <array dataType="xsd:integer" dictRef="x:elementType" size="44">16 16 8 8 8 8 8 7 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</array>
                        <array dataType="xsd:double" dictRef="cc:atomicmass" size="44">31.97207 31.97207 15.99491 15.99491 15.99491 15.99491 15.99491 14.00307 14.00307 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783</array>
                     </list>
                     <scalar cmlx:templateRef="molmass"
                             dataType="xsd:double"
                             dictRef="cc:molmass">372.08137</scalar>
                     <matrix cols="3"
                             dataType="xsd:double"
                             dictRef="cc:moi.eigenvectors"
                             rows="3">0.99999 -0.00171 0.0029 0.00174 0.99993 -0.01146 -0.00288 0.01147 0.99993</matrix>
                     <scalar dataType="xsd:string" dictRef="g:top">asymmetric</scalar>
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                     <array cmlx:templateRef="rottemp"
                            dataType="xsd:double"
                            dictRef="cc:rottemp"
                            size="3">0.02940 0.00171 0.00168</array>
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.61266 0.03566 0.03497</array>
                     <scalar dataType="xsd:double" dictRef="cc:zpe" units="u:jmol-1">880128.6</scalar>
                     <array dataType="xsd:double" dictRef="cc:vibtemp" size="126">9.88 13.99 20.75 24.22 44.75 52.88 61.40 74.99 115.71 137.67 149.34 163.16 175.98 194.92 197.65 199.05 227.59 249.12 262.26 275.23 309.82 330.86 346.40 375.26 386.28 403.37 438.58 445.26 482.70 527.87 578.88 592.93 640.16 655.74 678.98 752.78 754.51 780.69 866.59 873.66 948.06 973.66 1005.84 1008.54 1031.87 1054.92 1070.31 1084.57 1129.50 1145.99 1170.06 1188.48 1239.05 1305.23 1337.74 1361.00 1361.86 1402.72 1404.70 1444.51 1448.42 1464.46 1468.60 1486.38 1510.42 1520.21 1527.13 1543.30 1552.58 1577.51 1613.95 1665.26 1680.35 1684.48 1700.81 1731.26 1737.32 1773.22 1804.20 1820.06 1844.93 1847.64 1858.27 1860.24 1870.45 1911.93 1916.97 1929.50 1951.99 1974.23 1983.38 2037.70 2043.84 2080.80 2091.41 2094.85 2096.12 2108.07 2110.44 2124.66 2134.59 2144.23 2323.43 2328.10 2341.80 2411.72 4134.80 4195.67 4249.50 4257.56 4268.60 4297.06 4312.23 4323.62 4333.92 4352.34 4370.13 4390.82 4396.16 4434.19 4517.77 4536.74 4553.14 4567.81 4968.97 4977.28</array>
                  </list>
               </property>
               <property dictRef="cc:zeropoint">
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                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.correction"
                             units="nonsi:hartree">0.335223</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.thermalcorrener"
                             units="nonsi:hartree">0.362177</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.thermalcorrenthalpy"
                             units="nonsi:hartree">0.363121</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.thermalcorrgfe"
                             units="nonsi:hartree">0.269836</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectzpe"
                             units="nonsi:hartree">-1863.372213</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermal"
                             units="nonsi:hartree">-1863.345259</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermalent"
                             units="nonsi:hartree">-1863.344315</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermalfe"
                             units="nonsi:hartree">-1863.437600</scalar>
                  </list>
               </property>
               <property>
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                     <list cmlx:templateRef="total">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.total">227.270</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.total">95.016</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.total">196.336</scalar>
                     </list>
                     <list cmlx:templateRef="elect">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.elect">0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.elect">0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.elect">0.000</scalar>
                     </list>
                     <list cmlx:templateRef="trans">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.trans">0.889</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.trans">2.981</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.trans">43.635</scalar>
                     </list>
                     <list cmlx:templateRef="rot">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.rot">0.889</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.rot">2.981</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.rot">37.285</scalar>
                     </list>
                     <list cmlx:templateRef="vib">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">225.492</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.vib">89.055</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.vob">115.416</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.987</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">8.758</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">2</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.593</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.987</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">8.066</scalar>
                        </list>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">3</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.593</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.986</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">7.284</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">4</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.593</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.986</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">6.976</scalar>
                        </list>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">5</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.594</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.983</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">5.758</scalar>
                        </list>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">6</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.594</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.982</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">5.427</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">7</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.595</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.980</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">5.131</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">8</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.596</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.977</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">4.735</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">9</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.600</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.962</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">10</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.603</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.952</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">3.540</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">11</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.605</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.946</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">3.382</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">12</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.607</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.938</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">3.210</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.610</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.931</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">3.064</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.613</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.918</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.614</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.916</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.840</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">16</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.614</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.915</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.827</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">17</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.621</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.893</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.876</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.630</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.864</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.852</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.818</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.778</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.744</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.731</scalar>
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                        </list>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.710</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.665</scalar>
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                        <scalar dataType="xsd:double" dictRef="cc:lnq.elect">0.000000</scalar>
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                        <scalar dataType="xsd:double" dictRef="cc:lnq.trans">19.457793</scalar>
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                        <scalar dataType="xsd:double" dictRef="cc:lnq.rot">17.262276</scalar>
                     </list>
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