<?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-KIMIK2080</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000285632</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">28-Mar-2018</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="1.49818"
                        y3="1.96743"
                        z3="0.18998"/>
                  <atom elementType="O"
                        id="a2"
                        x3="1.55379"
                        y3="2.7470"
                        z3="1.40425"/>
                  <atom elementType="O"
                        id="a3"
                        x3="1.02591"
                        y3="2.57437"
                        z3="-1.05084"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-1.79159"
                        y3="0.42851"
                        z3="1.35114"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-3.17745"
                        y3="2.7224"
                        z3="-1.75837"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-3.84134"
                        y3="1.81756"
                        z3="0.26769"/>
                  <atom elementType="N"
                        id="a7"
                        x3="-1.53911"
                        y3="1.73258"
                        z3="-0.51797"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-5.98648"
                        y3="0.71902"
                        z3="-0.44064"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.41507"
                        y3="0.58262"
                        z3="0.47061"/>
                  <atom elementType="C"
                        id="a10"
                        x3="3.02029"
                        y3="1.21656"
                        z3="-0.0904"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-5.28916"
                        y3="2.01218"
                        z3="0.00587"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-6.11502"
                        y3="-0.30858"
                        z3="0.69084"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.4167"
                        y3="0.89983"
                        z3="-1.39561"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.88828"
                        y3="0.96316"
                        z3="0.97878"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-1.05366"
                        y3="0.90733"
                        z3="0.50431"/>
                  <atom elementType="C"
                        id="a16"
                        x3="5.52028"
                        y3="0.02996"
                        z3="-0.5555"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-6.88505"
                        y3="-1.54748"
                        z3="0.23968"/>
                  <atom elementType="C"
                        id="a18"
                        x3="4.65391"
                        y3="0.30248"
                        z3="-1.62981"/>
                  <atom elementType="C"
                        id="a19"
                        x3="5.12695"
                        y3="0.36569"
                        z3="0.75297"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-2.92765"
                        y3="2.11423"
                        z3="-0.73192"/>
                  <atom elementType="C"
                        id="a21"
                        x3="6.83966"
                        y3="-0.61902"
                        z3="-0.79955"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-5.44286"
                        y3="0.27328"
                        z3="-1.29759"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-6.99146"
                        y3="0.97329"
                        z3="-0.83302"/>
                  <atom elementType="H"
                        id="a24"
                        x3="0.57759"
                        y3="-0.21786"
                        z3="-0.28399"/>
                  <atom elementType="H"
                        id="a25"
                        x3="0.66086"
                        y3="0.07753"
                        z3="1.4365"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-5.74552"
                        y3="2.40824"
                        z3="0.94132"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-5.41674"
                        y3="2.79982"
                        z3="-0.7769"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-5.1089"
                        y3="-0.60685"
                        z3="1.04786"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-6.62206"
                        y3="0.14962"
                        z3="1.56268"/>
                  <atom elementType="H"
                        id="a30"
                        x3="2.75705"
                        y3="1.13278"
                        z3="-2.24062"/>
                  <atom elementType="H"
                        id="a31"
                        x3="3.6004"
                        y3="1.24534"
                        z3="1.99844"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-3.58689"
                        y3="1.19717"
                        z3="1.05043"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-6.3924"
                        y3="-2.04428"
                        z3="-0.60415"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-6.96325"
                        y3="-2.28085"
                        z3="1.05045"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-7.90441"
                        y3="-1.29869"
                        z3="-0.07663"/>
                  <atom elementType="H"
                        id="a36"
                        x3="4.95373"
                        y3="0.05648"
                        z3="-2.64748"/>
                  <atom elementType="H"
                        id="a37"
                        x3="5.7951"
                        y3="0.16835"
                        z3="1.58999"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-0.87799"
                        y3="2.1764"
                        z3="-1.20998"/>
                  <atom elementType="H"
                        id="a39"
                        x3="7.24673"
                        y3="-0.38978"
                        z3="-1.79504"/>
                  <atom elementType="H"
                        id="a40"
                        x3="7.6020"
                        y3="-0.31439"
                        z3="-0.06781"/>
                  <atom elementType="H"
                        id="a41"
                        x3="6.75412"
                        y3="-1.71563"
                        z3="-0.73408"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a5 a20" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a6 a32" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a7 a38" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a11 a26" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a12 a28" order="S"/>
                  <bond atomRefs2="a12 a29" order="S"/>
                  <bond atomRefs2="a13 a18" order="S"/>
                  <bond atomRefs2="a13 a30" order="S"/>
                  <bond atomRefs2="a14 a19" order="S"/>
                  <bond atomRefs2="a14 a31" order="S"/>
                  <bond atomRefs2="a16 a21" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a17 a33" order="S"/>
                  <bond atomRefs2="a17 a34" order="S"/>
                  <bond atomRefs2="a17 a35" order="S"/>
                  <bond atomRefs2="a18 a36" order="S"/>
                  <bond atomRefs2="a19 a37" order="S"/>
                  <bond atomRefs2="a21 a41" order="S"/>
                  <bond atomRefs2="a21 a40" order="S"/>
                  <bond atomRefs2="a21 a39" order="S"/>
               </bondArray>
               <formula concise="C14H20N2O4S"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">292.2257999999998</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/C14H20N2O4S/c1-3-4-9-15-14(18)16-13(17)10-21(19,20)12-7-5-11(2)6-8-12/h5-8,15-16H,3-4,9-10H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,21,12,8,18,19,13,14,11,9,16,10,15,20,6,7,4,5,2,3,1/E:(5,6)(7,8)(19,20)/CRV:5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,17.1,18.1,19.1,20.1/rA:41SO1O1O1O1NNCCC3CCC3C3C3C3CC3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;;;;s1;s1;s6s8;s8;s10;s10;s4s7s9;;s12;s13s16;s14s16;s5s6s7;s16;s8;s8;s9;s9;s11;s11;s12;s12;s13;s14;s6;s17;s17;s17;s18;s19;s7;s21;s21;s21;/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-11489.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=000285632.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">000285632</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="41">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="41">32 16 16 16 16 14 14 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="41">31.9720718 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 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="41">0 0 0 0 0 2 2 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="41">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="41">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="41">1 1 1 1 4 5 6 6 6 7 7 7 8 8 8 8 9 9 9 10 10 11 11 12 12 12 13 13 14 14 16 16 16 17 17 17 18 19 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="41">2 3 9 10 15 20 11 20 32 15 20 38 11 12 22 23 15 24 25 13 14 26 27 17 28 29 18 30 19 31 18 19 21 33 34 35 36 37 39 40 41</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="41">1.4441 1.4598 1.7803 1.7202 1.221 1.219 1.4841 1.3864 1.0307 1.4006 1.4558 1.055 1.5355 1.5339 1.1084 1.1084 1.5046 1.112 1.1174 1.4004 1.4003 1.1136 1.1178 1.5269 1.1085 1.1078 1.3937 1.097 1.3936 1.0964 1.4068 1.4069 1.4905 1.0962 1.096 1.0959 1.0891 1.089 1.0997 1.0997 1.1019</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="41">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="72">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="72">2 2 2 3 3 9 11 11 20 15 15 20 11 11 11 12 12 22 1 1 1 15 15 24 1 1 13 6 6 6 8 8 26 8 8 8 17 17 28 10 10 18 10 10 19 4 4 7 18 18 19 12 12 12 33 33 34 13 13 16 14 14 16 5 5 6 16 16 16 39 39 40</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="72">1 1 1 1 1 1 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="72">3 9 10 9 10 10 20 32 32 20 38 38 12 22 23 22 23 23 15 24 25 24 25 25 13 14 14 8 26 27 26 27 27 17 28 29 28 29 29 18 30 30 19 31 31 7 9 9 19 21 21 33 34 35 34 35 35 16 36 36 16 37 37 6 7 7 39 40 41 40 41 41</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="72">120.1818 108.1069 109.7929 105.1032 109.2203 102.9719 119.1875 116.9841 120.9085 126.3201 120.6264 113.0181 112.8147 109.9229 108.753 109.999 109.8059 105.2625 115.4386 111.3486 110.7352 108.253 107.0335 103.2415 120.073 120.2001 119.6873 112.5739 107.3508 109.1048 110.9568 109.7527 106.9102 111.5854 109.9864 109.9872 109.5475 109.7142 105.8586 120.3218 119.9798 119.6944 120.3183 120.0491 119.6287 121.8551 121.3897 116.6893 119.4604 120.2958 120.242 111.6254 111.1197 111.7259 107.3535 107.382 107.4001 120.0934 119.8831 120.0203 120.0966 119.8975 120.0028 125.37 116.7434 117.8089 112.6532 112.5859 110.7867 106.7376 106.8575 106.8551</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="72">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="96">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="96">2 2 2 3 3 3 10 10 10 2 2 3 3 9 9 20 20 20 32 32 32 11 11 32 32 20 20 38 38 15 15 38 38 12 12 12 22 22 22 23 23 23 11 11 11 22 22 22 23 23 23 1 1 24 24 25 25 1 1 14 14 1 1 13 13 8 8 8 28 28 28 29 29 29 10 10 30 30 10 10 31 31 19 19 21 21 18 18 21 21 18 18 18 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="96">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 16 16 16 16 16 16 16 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="96">9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 20 20 20 20 15 15 15 15 20 20 20 20 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 13 13 13 13 14 14 14 14 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 18 18 18 18 19 19 19 19 21 21 21 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="96">15 24 25 15 24 25 15 24 25 13 14 13 14 13 14 8 26 27 8 26 27 5 7 5 7 4 9 4 9 5 6 5 6 6 26 27 6 26 27 6 26 27 17 28 29 17 28 29 17 28 29 4 7 4 7 4 7 18 30 18 30 19 31 19 31 33 34 35 33 34 35 33 34 35 16 36 16 36 16 37 16 37 13 36 13 36 14 37 14 37 39 40 41 39 40 41</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="96">74.3701 -161.6907 -47.4273 -55.1322 68.8069 -176.9297 -169.4676 -45.5284 68.735 -152.9605 24.7421 -19.2259 158.4767 92.0878 -90.2096 95.8835 -141.7255 -26.2121 -64.9693 57.4217 172.9352 12.0595 -171.261 172.142 -11.1785 -0.8711 176.2138 176.8093 -6.1058 -172.3113 10.7204 9.8573 -167.1109 70.431 -49.9047 -167.8405 -52.7386 -173.0742 68.99 -167.4944 72.1699 -45.7658 176.5941 -61.6182 54.5941 -60.2787 61.509 177.7213 55.114 176.9017 -66.886 -136.4039 46.4966 98.0497 -79.0498 -12.6397 170.2608 179.4171 0.1404 1.7027 -177.574 -179.4327 -0.146 -1.7212 177.5654 59.5964 179.4036 -60.6623 -62.4447 57.3625 177.2966 -178.2464 -58.4392 61.4949 -0.8343 179.8166 178.4445 -0.9046 0.8714 -179.7713 -178.4183 0.939 -0.0233 179.3249 179.4923 -1.1595 0.0048 -179.3518 -179.5111 1.1323 28.8349 149.6048 -90.8044 -151.6533 -30.8834 88.7075</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="96">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">219</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">246</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">41</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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= 14535 NPrTT= 72890 LenC2= 11351 LenP2D= 34644.</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= 258 RedAO= T EigKep= 7.23D-04 NBF= 258</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258</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 18 out of a maximum of 219</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="117">0.00075 0.00307 0.00308 0.00329 0.00426 0.00694 0.00812 0.00938 0.01066 0.01280 0.01530 0.01556 0.01844 0.02021 0.02073 0.02087 0.02113 0.02122 0.02134 0.02154 0.02684 0.03090 0.03503 0.03539 0.04124 0.04471 0.04785 0.04833 0.04975 0.05211 0.05315 0.05497 0.05572 0.05843 0.07159 0.07327 0.08316 0.08420 0.08537 0.09096 0.09568 0.09646 0.12184 0.12310 0.12730 0.13113 0.13951 0.15544 0.15840 0.15946 0.15992 0.15998 0.15999 0.16000 0.16000 0.16006 0.16012 0.16025 0.16197 0.17455 0.19236 0.20819 0.21704 0.21942 0.21998 0.22193 0.22237 0.23148 0.23369 0.24262 0.24801 0.24945 0.24997 0.25342 0.25786 0.27776 0.29110 0.29341 0.29727 0.30664 0.31853 0.32103 0.32240 0.32401 0.32768 0.32804 0.32848 0.32917 0.33441 0.33483 0.33714 0.33739 0.34014 0.34076 0.34104 0.34121 0.34156 0.34191 0.34903 0.34925 0.35890 0.38800 0.41206 0.41842 0.43069 0.44250 0.44931 0.45016 0.45862 0.46802 0.48822 0.49711 0.56277 0.66335 0.90715 0.94175 0.95322</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.04702996D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00210152 0.00000175 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000102 0.00000006 0.00000006</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="209">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 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="209">3.08129 3.12563 3.70957 3.56532 2.40963 2.38574 2.78415 2.59156 1.94778 2.60207 2.74628 1.97223 2.92454 2.92000 2.09283 2.09656 2.88779 2.08390 2.07640 2.65312 2.65278 2.09156 2.08597 2.91770 2.09479 2.09729 2.66901 2.06941 2.66893 2.06967 2.68589 2.68543 2.86666 2.09054 2.08910 2.09094 2.07081 2.07074 2.08528 2.08530 2.09232 2.13108 1.89111 1.89705 1.81695 1.87323 1.83229 2.10875 2.12046 2.05318 2.22718 2.05927 1.99553 1.98732 1.89708 1.88467 1.92028 1.90857 1.86144 1.98910 1.80344 1.83569 1.95261 1.92599 1.95147 2.06699 2.05433 2.16087 1.97834 1.88178 1.87790 1.91958 1.91419 1.88957 1.96476 1.90936 1.90689 1.90943 1.91182 1.85855 2.04998 2.10619 2.12629 2.05055 2.10502 2.12711 2.18614 2.05548 2.04010 2.07342 2.10477 2.10499 1.93575 1.94558 1.93776 1.88232 1.87786 1.88187 2.11576 2.08136 2.08602 2.11539 2.08183 2.08593 2.20108 2.07066 2.01144 1.94804 1.94779 1.93226 1.88790 1.87215 1.87228 1.32004 -2.84036 -0.79167 -0.97244 1.15034 -3.08416 -2.93860 -0.81582 1.23287 -2.73414 0.36144 -0.39735 2.69823 1.52860 -1.65900 1.61403 -2.54004 -0.50553 -1.48372 0.64539 2.67991 0.02281 -3.11948 3.12220 -0.02009 -0.00652 3.07532 3.07927 -0.12208 -3.10567 0.03657 0.09001 -3.05094 1.11256 -0.99533 -3.07156 -1.03461 3.14068 1.06446 -3.04759 1.12770 -0.94852 3.13656 -1.01983 1.00849 -1.01217 1.11462 -3.14025 1.02683 -3.12956 -1.10125 -2.50010 0.69664 1.74511 -1.34134 -0.43948 2.75726 3.11793 0.01662 0.02537 -3.07594 -3.11886 -0.01088 -0.02597 3.08202 1.04747 -3.13797 -1.03945 -1.07928 1.01846 3.11699 -3.11043 -1.01269 1.08583 -0.00280 -3.13385 3.09801 -0.03304 0.00401 3.13661 -3.10352 0.02908 -0.01737 3.11366 3.11972 -0.03244 0.01674 -3.11584 -3.12034 0.03026 0.51581 2.63066 -1.56835 -2.63037 -0.51553 1.56865</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="209">-0.00007 0.00005 0.00002 -0.00014 0.00002 0.00006 0.00000 -0.00005 -0.00003 -0.00005 -0.00002 -0.00003 0.00002 0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00005 0.00001 0.00003 0.00001 -0.00001 0.00001 0.00000 0.00002 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00002 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00002 0.00001 0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001</array>
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                        <array dataType="xsd:double" dictRef="cc:newval" size="209">3.08122 3.12555 3.70971 3.56483 2.40962 2.38576 2.78413 2.59155 1.94776 2.60204 2.74623 1.97220 2.92457 2.92003 2.09283 2.09652 2.88785 2.08390 2.07638 2.65316 2.65283 2.09158 2.08596 2.91770 2.09479 2.09730 2.66897 2.06942 2.66890 2.06967 2.68589 2.68543 2.86667 2.09053 2.08910 2.09093 2.07082 2.07075 2.08528 2.08527 2.09232 2.13104 1.89110 1.89713 1.81674 1.87318 1.83254 2.10874 2.12052 2.05316 2.22713 2.05933 1.99551 1.98726 1.89710 1.88474 1.92026 1.90862 1.86140 1.98878 1.80338 1.83592 1.95261 1.92600 1.95162 2.06699 2.05445 2.16076 1.97834 1.88173 1.87795 1.91954 1.91425 1.88955 1.96481 1.90932 1.90688 1.90944 1.91180 1.85856 2.05004 2.10607 2.12634 2.05061 2.10503 2.12704 2.18614 2.05553 2.04004 2.07337 2.10475 2.10505 1.93575 1.94561 1.93772 1.88234 1.87785 1.88188 2.11578 2.08133 2.08602 2.11541 2.08180 2.08594 2.20106 2.07070 2.01142 1.94800 1.94780 1.93223 1.88794 1.87214 1.87231 1.31883 -2.84179 -0.79287 -0.97347 1.14910 -3.08517 -2.93960 -0.81703 1.23189 -2.73229 0.36324 -0.39551 2.70001 1.53030 -1.65736 1.61395 -2.54021 -0.50572 -1.48437 0.64465 2.67915 0.02243 -3.12008 3.12238 -0.02013 -0.00603 3.07575 3.07943 -0.12198 -3.10679 0.03564 0.08920 -3.05155 1.11207 -0.99573 -3.07194 -1.03505 3.14034 1.06413 -3.04802 1.12737 -0.94884 3.13598 -1.02040 1.00789 -1.01279 1.11401 -3.14088 1.02617 -3.13021 -1.10191 -2.49972 0.69707 1.74578 -1.34061 -0.43901 2.75779 3.11775 0.01646 0.02524 -3.07605 -3.11876 -0.01092 -0.02592 3.08192 1.04692 -3.13849 -1.03996 -1.07981 1.01796 3.11650 -3.11097 -1.01319 1.08534 -0.00270 -3.13371 3.09809 -0.03292 0.00408 3.13660 -3.10332 0.02921 -0.01737 3.11361 3.11971 -0.03250 0.01666 -3.11585 -3.12042 0.03026 0.51717 2.63205 -1.56693 -2.62902 -0.51414 1.57006</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000142 0.000016 0.008627 0.002102</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">-2.085468e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="41">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="41">1 1 1 1 4 5 6 6 6 7 7 7 8 8 8 8 9 9 9 10 10 11 11 12 12 12 13 13 14 14 16 16 16 17 17 17 18 19 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="41">2 3 9 10 15 20 11 20 32 15 20 38 11 12 22 23 15 24 25 13 14 26 27 17 28 29 18 30 19 31 18 19 21 33 34 35 36 37 39 40 41</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="41">1.6306 1.654 1.963 1.8867 1.2751 1.2625 1.4733 1.3714 1.0307 1.377 1.4533 1.0437 1.5476 1.5452 1.1075 1.1094 1.5282 1.1027 1.0988 1.404 1.4038 1.1068 1.1038 1.544 1.1085 1.1098 1.4124 1.0951 1.4123 1.0952 1.4213 1.4211 1.517 1.1063 1.1055 1.1065 1.0958 1.0958 1.1035 1.1035 1.1072</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="41">-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="72">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="72">2 2 2 3 3 9 11 11 20 15 15 20 11 11 11 12 12 22 1 1 1 15 15 24 1 1 13 6 6 6 8 8 26 8 8 8 17 17 28 10 10 18 10 10 19 4 4 7 18 18 19 12 12 12 33 33 34 13 13 16 14 14 16 5 5 6 16 16 16 39 39 40</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="72">1 1 1 1 1 1 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="72">3 9 10 9 10 10 20 32 32 20 38 38 12 22 23 22 23 23 15 24 25 24 25 25 13 14 14 8 26 27 26 27 27 17 28 29 28 29 29 18 30 30 19 31 31 7 9 9 19 21 21 33 34 35 34 35 35 16 36 36 16 37 37 6 7 7 39 40 41 40 41 41</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="72">122.1019 108.3528 108.6929 104.1033 107.3279 104.9824 120.8225 121.4936 117.6384 127.6083 117.9877 114.3356 113.8651 108.6946 107.9838 110.0242 109.3531 106.6529 113.9668 103.3296 105.1772 111.8766 110.351 111.811 118.4296 117.7045 123.809 113.3506 107.8181 107.5956 109.984 109.6748 108.2642 112.5722 109.3983 109.2566 109.4025 109.5391 106.4872 117.4553 120.6757 121.8273 117.4877 120.6088 121.8743 125.2565 117.7704 116.8889 118.7981 120.5942 120.6071 110.9102 111.4737 111.0255 107.8492 107.5937 107.8229 121.224 119.2533 119.52 121.2028 119.2803 119.5149 126.1125 118.6402 115.2473 111.6144 111.6003 110.7105 108.1685 107.266 107.2738</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="72">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="95">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="95">2 2 2 3 3 3 10 10 10 2 2 3 3 9 9 20 20 20 32 32 32 11 11 32 32 20 20 38 38 15 15 38 38 12 12 12 22 22 22 23 23 23 11 11 11 22 22 22 23 23 23 1 1 24 24 25 25 1 1 14 14 1 1 13 13 8 8 8 28 28 28 29 29 29 10 10 30 30 10 10 31 31 19 19 21 21 18 18 21 21 18 18 18 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="95">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 16 16 16 16 16 16 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="95">9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 20 20 20 20 15 15 15 15 20 20 20 20 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 13 13 13 13 14 14 14 14 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 18 18 18 18 19 19 19 19 21 21 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="95">15 24 25 15 24 25 15 24 25 13 14 13 14 13 14 8 26 27 8 26 27 5 7 5 7 4 9 4 9 5 6 5 6 6 26 27 6 26 27 6 26 27 17 28 29 17 28 29 17 28 29 4 7 4 7 4 7 18 30 18 30 19 31 19 31 33 34 35 33 34 35 33 34 35 16 36 16 36 16 37 16 37 13 36 13 36 14 37 14 37 39 40 41 39 40</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="95">75.6329 -162.7405 -45.3595 -55.7169 65.9097 -176.7094 -168.3694 -46.7428 70.6381 -156.6548 20.709 -22.7665 154.5973 87.5824 -95.0538 92.4768 -145.5338 -28.9646 -85.0109 36.9784 153.5476 1.3069 -178.733 178.8889 -1.151 -0.3736 176.2026 176.429 -6.9948 -177.9415 2.0951 5.1571 -174.8062 63.7451 -57.0283 -175.9872 -59.2787 179.9479 60.989 -174.6139 64.6127 -54.3462 179.7119 -58.432 57.7821 -57.9931 63.863 -179.923 58.8331 -179.3108 -63.0968 -143.2451 39.9143 99.9872 -76.8534 -25.1803 157.9791 178.6443 0.9523 1.4535 -176.2386 -178.6976 -0.6232 -1.4878 176.5866 60.0157 -179.7926 -59.556 -61.838 58.3537 178.5903 -178.2146 -58.0229 62.2138 -0.1606 -179.5567 177.5031 -1.893 0.2297 179.7147 -177.8187 1.6663 -0.9951 178.3994 178.7466 -1.8589 0.9593 -178.5246 -178.7824 1.7338 29.5539 150.7256 -89.86 -150.7092 -29.5375</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="95">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S"
                                 id="a1"
                                 x3="1.498184"
                                 y3="1.967434"
                                 z3="0.189975">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.553786"
                                 y3="2.747002"
                                 z3="1.404253">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="1.025909"
                                 y3="2.574368"
                                 z3="-1.050837">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-1.79159"
                                 y3="0.428506"
                                 z3="1.351136">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-3.177451"
                                 y3="2.722395"
                                 z3="-1.758372">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-3.841342"
                                 y3="1.817564"
                                 z3="0.26769">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-1.53911"
                                 y3="1.732575"
                                 z3="-0.51797">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-5.986479"
                                 y3="0.719019"
                                 z3="-0.440638">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.41507"
                                 y3="0.582619"
                                 z3="0.47061">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="3.02029"
                                 y3="1.216558"
                                 z3="-0.090397">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-5.289158"
                                 y3="2.012183"
                                 z3="0.005871">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-6.115019"
                                 y3="-0.308581"
                                 z3="0.690837">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.416696"
                                 y3="0.899831"
                                 z3="-1.395606">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.888283"
                                 y3="0.963156"
                                 z3="0.978781">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-1.053656"
                                 y3="0.907327"
                                 z3="0.504308">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="5.520276"
                                 y3="0.029962"
                                 z3="-0.555497">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-6.885053"
                                 y3="-1.547482"
                                 z3="0.23968">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="4.653908"
                                 y3="0.302481"
                                 z3="-1.629806">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="5.126952"
                                 y3="0.365693"
                                 z3="0.752967">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-2.927652"
                                 y3="2.114233"
                                 z3="-0.731915">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="6.839658"
                                 y3="-0.619017"
                                 z3="-0.799554">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-5.442858"
                                 y3="0.273282"
                                 z3="-1.297586">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-6.991461"
                                 y3="0.973287"
                                 z3="-0.83302">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="0.577588"
                                 y3="-0.217861"
                                 z3="-0.283992">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="0.66086"
                                 y3="0.077532"
                                 z3="1.436503">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-5.74552"
                                 y3="2.40824"
                                 z3="0.941321">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-5.416738"
                                 y3="2.799819"
                                 z3="-0.776901">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-5.108902"
                                 y3="-0.606851"
                                 z3="1.047856">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-6.62206"
                                 y3="0.149624"
                                 z3="1.562678">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="2.757049"
                                 y3="1.132784"
                                 z3="-2.240615">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="3.600396"
                                 y3="1.245335"
                                 z3="1.998435">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-3.586893"
                                 y3="1.197167"
                                 z3="1.050429">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-6.392397"
                                 y3="-2.044281"
                                 z3="-0.604151">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-6.963253"
                                 y3="-2.280848"
                                 z3="1.050453">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-7.904407"
                                 y3="-1.298689"
                                 z3="-0.07663">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="4.953725"
                                 y3="0.056476"
                                 z3="-2.64748">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="5.795098"
                                 y3="0.168346"
                                 z3="1.589992">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-0.877987"
                                 y3="2.1764"
                                 z3="-1.209982">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="7.246732"
                                 y3="-0.389776"
                                 z3="-1.795035">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="7.6020"
                                 y3="-0.314387"
                                 z3="-0.067811">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="6.754124"
                                 y3="-1.715625"
                                 z3="-0.734083">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a32" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a7 a38" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a12 a28" order="S"/>
                           <bond atomRefs2="a12 a29" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                           <bond atomRefs2="a13 a30" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a14 a31" order="S"/>
                           <bond atomRefs2="a16 a21" order="S"/>
                           <bond atomRefs2="a16 a19" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a17 a33" order="S"/>
                           <bond atomRefs2="a17 a34" order="S"/>
                           <bond atomRefs2="a17 a35" order="S"/>
                           <bond atomRefs2="a18 a36" order="S"/>
                           <bond atomRefs2="a19 a37" order="S"/>
                           <bond atomRefs2="a21 a41" order="S"/>
                           <bond atomRefs2="a21 a40" order="S"/>
                           <bond atomRefs2="a21 a39" order="S"/>
                        </bondArray>
                        <formula concise="C14H20N2O4S"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">292.2257999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H20N2O4S/c1-3-4-9-15-14(18)16-13(17)10-21(19,20)12-7-5-11(2)6-8-12/h5-8,15-16H,3-4,9-10H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,21,12,8,18,19,13,14,11,9,16,10,15,20,6,7,4,5,2,3,1/E:(5,6)(7,8)(19,20)/CRV:5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,17.1,18.1,19.1,20.1/rA:41SO1O1O1O1NNCCC3CCC3C3C3C3CC3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;;;;s1;s1;s6s8;s8;s10;s10;s4s7s9;;s12;s13s16;s14s16;s5s6s7;s16;s8;s8;s9;s9;s11;s11;s12;s12;s13;s14;s6;s17;s17;s17;s18;s19;s7;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.7342710 0.0955039 0.0925298</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                            delimiter="|"
                            dictRef="cc:occupation"
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                  </module>
                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <module cmlx:templateRef="l601.grossorbpop">
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                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-92.1747 -157.5700 -137.7489</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-3.6541 -9.1674 5.4440</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">36.9898 -28.4054 -8.5844 -3.6541 -9.1674 5.4440</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">165.0661 -485.2941 30.3736 8.5281 -160.3978 24.0194 57.2832 -163.8619 24.1954 -24.0297</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-11834.8676 -2297.3133 -822.2621 -181.0134 51.6794 69.2545 108.1705 137.4949 99.2597 -2762.8211 -2346.2340 -577.0736 122.0461 -11.9160 67.3999</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S"
                                 id="a1"
                                 x3="1.494296"
                                 y3="1.992316"
                                 z3="0.065338">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.646127"
                                 y3="3.131979"
                                 z3="1.221544">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="0.872517"
                                 y3="2.333488"
                                 z3="-1.4289">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-1.851834"
                                 y3="0.501673"
                                 z3="1.750376">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-3.270457"
                                 y3="2.663416"
                                 z3="-1.619421">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-3.907264"
                                 y3="1.694754"
                                 z3="0.423025">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-1.633683"
                                 y3="1.642871"
                                 z3="-0.298775">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
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                                 x3="-6.159479"
                                 y3="0.874204"
                                 z3="-0.369045">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.333638"
                                 y3="0.565895"
                                 z3="0.752098">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
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                                 x3="3.172324"
                                 y3="1.171191"
                                 z3="-0.198388">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
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                           <atom elementType="C"
                                 id="a11"
                                 x3="-5.338171"
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                                 z3="0.278876">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
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                                 x3="-6.198221"
                                 y3="-0.42283"
                                 z3="0.469901">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.423185"
                                 y3="0.543248"
                                 z3="-1.428788">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="4.11905"
                                 y3="1.275113"
                                 z3="0.832894">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-1.150211"
                                 y3="0.930427"
                                 z3="0.775789">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
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                                 x3="5.686097"
                                 y3="0.011937"
                                 z3="-0.596242">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-7.030504"
                                 y3="-1.537394"
                                 z3="-0.200114">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                                 id="a19"
                                 x3="5.383349"
                                 y3="0.682991"
                                 z3="0.619266">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-3.007813"
                                 y3="2.042345"
                                 z3="-0.552113">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="7.039028"
                                 y3="-0.643049"
                                 z3="-0.800645">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-5.743591"
                                 y3="0.663752"
                                 z3="-1.373659">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-7.194355"
                                 y3="1.242775"
                                 z3="-0.524181">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="0.538634"
                                 y3="-0.277996"
                                 z3="0.07248">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="0.694512"
                                 y3="0.36676"
                                 z3="1.770643">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a26"
                                 x3="-5.737173"
                                 y3="2.243376"
                                 z3="1.285616">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a27"
                                 x3="-5.415728"
                                 y3="2.925981"
                                 z3="-0.339195">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-5.163764"
                                 y3="-0.784964"
                                 z3="0.635917">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-6.617894"
                                 y3="-0.197907"
                                 z3="1.472411">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="2.66735"
                                 y3="0.544838"
                                 z3="-2.221203">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="3.885647"
                                 y3="1.825037"
                                 z3="1.750837">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-3.551908"
                                 y3="1.17105"
                                 z3="1.236562">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-6.61202"
                                 y3="-1.802163"
                                 z3="-1.189353">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-7.049116"
                                 y3="-2.454781"
                                 z3="0.416489">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-8.076737"
                                 y3="-1.212582"
                                 z3="-0.355631">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="4.926268"
                                 y3="-0.53075"
                                 z3="-2.56702">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="6.146146"
                                 y3="0.750624"
                                 z3="1.403053">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-0.948189"
                                 y3="1.987663"
                                 z3="-1.006192">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="7.32923"
                                 y3="-0.6528"
                                 z3="-1.865242">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="7.830977"
                                 y3="-0.125239"
                                 z3="-0.232857">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="7.021035"
                                 y3="-1.694862"
                                 z3="-0.455284">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a32" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a7 a38" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a12 a29" order="S"/>
                           <bond atomRefs2="a12 a28" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                           <bond atomRefs2="a13 a30" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a14 a31" order="S"/>
                           <bond atomRefs2="a16 a21" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a19" order="S"/>
                           <bond atomRefs2="a17 a35" order="S"/>
                           <bond atomRefs2="a17 a33" order="S"/>
                           <bond atomRefs2="a17 a34" order="S"/>
                           <bond atomRefs2="a18 a36" order="S"/>
                           <bond atomRefs2="a19 a37" order="S"/>
                           <bond atomRefs2="a21 a41" order="S"/>
                           <bond atomRefs2="a21 a40" order="S"/>
                           <bond atomRefs2="a21 a39" order="S"/>
                        </bondArray>
                        <formula concise="C14H20N2O4S"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">292.2257999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H20N2O4S/c1-3-4-9-15-14(18)16-13(17)10-21(19,20)12-7-5-11(2)6-8-12/h5-8,15-16H,3-4,9-10H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,21,12,8,18,19,13,14,11,9,16,10,15,20,6,7,4,5,2,3,1/E:(5,6)(7,8)(19,20)/CRV:5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,17.1,18.1,19.1,20.1/rA:41SO1O1O1O1NNCCC3CCC3C3C3C3CC3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;;;;s1;s1;s6s8;s8;s10;s10;s4s7s9;;s12;s13s16;s14s16;s5s6s7;s16;s8;s8;s9;s9;s11;s11;s12;s12;s13;s14;s6;s17;s17;s17;s18;s19;s7;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="861">0.000000 1.630551 0.000000 1.654012 2.874180 0.000000 4.032116 4.408391 4.570059 0.000000 5.098202 5.697669 4.160455 4.247489 0.000000 5.421562 5.791667 5.165648 2.722149 2.348493 0.000000 3.168429 3.909727 2.834638 2.355621 2.337658 2.385971 0.000000 7.747202 8.279796 7.259599 4.815240 3.620935 2.524510 4.591146 0.000000 1.963018 2.920239 2.858588 2.403534 4.797207 4.400893 2.476805 6.596407 0.000000 1.886684 2.861848 2.855557 5.430295 6.764281 7.126068 4.830141 9.338088 3.054168 0.000000 6.835840 7.135642 6.449092 4.075425 2.880941 1.473307 3.767647 1.547599 5.873020 8.565501 0.000000 8.072882 8.644966 7.822920 4.624435 4.739408 3.120071 5.068826 1.545195 6.612291 9.528622 2.591850 0.000000 2.837750 4.108980 3.116226 6.159111 7.023980 7.647919 5.296982 9.646763 3.781809 1.403969 9.046692 9.854430 0.000000 2.827164 3.116785 4.095833 6.090275 7.908606 8.047721 5.874509 10.356329 3.852125 1.403792 9.502261 10.462355 2.476905 0.000000 2.936965 3.586786 3.304642 1.275119 3.638094 2.882704 1.376957 5.138733 1.528153 4.437487 4.354488 5.235197 5.091759 5.280831 0.000000 4.683032 5.418521 5.408648 7.909922 9.396653 9.793026 7.505173 11.879091 5.547406 2.796643 11.238833 11.939963 2.469047 2.468538 7.032865 0.000000 9.230467 9.955304 8.885459 5.897527 5.813707 4.537589 6.264942 2.569635 7.717585 10.556237 3.963677 1.543978 10.729321 11.545123 6.451386 12.816758 0.000000 4.147726 5.235095 4.503992 7.382157 8.412715 9.010083 6.680619 10.965159 5.000206 2.407164 10.416143 11.098846 1.412381 2.837759 6.390440 1.421312 11.906473 0.000000 4.140761 4.508559 5.221755 7.325310 9.155444 9.347602 7.141632 11.586639 5.052815 2.407390 10.809268 11.635201 2.838361 1.412337 6.540116 1.421067 12.637453 2.446531 0.000000 4.544528 5.098267 3.988795 3.001902 1.262481 1.371396 1.453270 3.366165 3.878939 6.251250 2.474243 4.159363 6.661350 7.300622 2.539759 8.927967 5.396339 8.050849 8.580884 0.000000 6.199930 6.886470 6.876069 9.320168 10.857651 11.259841 8.982941 13.292439 6.988191 4.313419 12.705275 13.299908 3.856966 3.856691 8.486731 1.516974 14.110713 2.552654 2.552607 10.402506 0.000000 7.498186 8.211891 6.823778 4.993159 3.189898 2.768237 4.359517 1.107476 6.439031 9.007346 2.172619 2.187707 9.167733 10.124936 5.078423 11.474624 2.806848 10.466317 11.304021 3.171740 12.862014 0.000000 8.740823 9.207104 8.190396 5.853663 4.314481 3.450572 5.579602 1.109450 7.665359 10.372044 2.164757 2.180532 10.678942 11.394552 6.190247 12.939327 2.803784 12.009210 12.641972 4.262302 14.360430 1.778088 0.000000 2.463262 3.764946 3.030753 3.022840 5.101334 4.876540 2.923444 6.810817 1.102750 3.018250 6.311566 6.750122 3.353935 3.976149 2.192516 5.198810 7.678036 4.493401 4.969279 4.283852 6.568922 6.514948 7.903661 0.000000 2.488001 2.975486 3.759890 2.549999 5.699837 4.975539 3.366221 7.198122 1.098781 3.265538 6.429177 7.058694 4.208701 3.664961 2.170359 5.535699 8.196680 5.257522 4.838477 4.680811 6.919835 7.171053 8.262435 1.823121 0.000000 7.338001 7.436857 7.145959 4.283152 3.834106 2.096095 4.439542 2.188807 6.320865 9.095658 1.106808 2.826059 9.704153 9.914012 4.798332 11.790327 4.263134 11.067125 11.249215 3.296524 13.263305 3.093056 2.529811 6.871301 6.717404 0.000000 6.984540 7.235201 6.409409 4.790085 2.511993 2.091019 3.993979 2.182624 6.310002 8.766627 1.103845 3.532912 9.219057 9.747366 4.839428 11.480777 4.748532 10.614775 11.071120 2.573752 12.964253 2.509041 2.455792 6.774169 6.952414 1.791448 0.000000 7.236615 7.877818 7.101049 3.723752 4.534587 2.788030 4.385145 2.180421 5.662132 8.603078 2.827714 1.108515 8.931004 9.510696 4.367005 10.948641 2.179408 10.141172 10.648791 3.748761 12.287879 2.544282 3.095295 5.752549 6.077291 3.149880 3.845183 0.000000 8.519657 8.913199 8.422103 4.825142 5.380700 3.468557 5.600708 2.179570 7.030365 10.025685 2.820959 1.109839 10.478050 10.856368 5.626187 12.478444 2.182158 11.728941 12.063733 4.706390 13.851948 3.099513 2.528686 7.292607 7.340237 2.602003 3.806021 1.777316 0.000000 2.949495 4.425912 2.654889 6.016505 6.333093 7.179123 4.837385 9.025070 3.779838 2.176947 8.514649 9.315406 1.095085 3.459515 4.868717 3.469483 10.122691 2.196666 3.932428 6.102120 4.747697 8.454372 10.030963 3.235656 4.456303 9.263845 8.634115 8.441436 10.020490 0.000000 2.930434 2.646450 4.410011 5.888122 7.954328 7.906296 5.890424 10.310313 3.898677 2.176194 9.342455 10.410480 3.459316 1.095223 5.206813 3.469544 11.587687 3.932109 2.197233 7.271217 4.748192 10.189861 11.326127 4.294430 3.508604 9.643138 9.596660 9.484038 10.700196 4.347442 0.000000 5.245037 5.555631 5.294477 1.897978 3.234658 1.030722 2.501892 3.076609 3.962118 6.875636 2.195366 3.182954 7.493340 7.682277 2.457308 9.489123 4.636846 8.810735 8.969842 2.062657 10.936594 3.445879 4.046329 4.493034 4.354791 2.434682 3.006097 2.604773 3.365997 7.143350 7.483942 0.000000 9.037958 9.917418 8.554489 6.050540 5.593961 4.705730 6.119251 2.835602 7.590724 10.274056 4.283313 2.197024 10.308425 11.345262 6.415621 12.445338 1.106266 11.452817 12.382890 5.308166 13.705683 2.620854 3.170681 7.419377 8.176259 4.822573 4.950679 2.542391 3.107838 9.627037 11.489226 4.908090 0.000000 9.637938 10.366641 9.438498 6.126304 6.679755 5.204797 6.828563 3.534212 7.983869 10.862945 4.787740 2.203565 11.048181 11.781911 6.810713 13.011378 1.105507 12.162083 12.823919 6.123271 14.256212 3.825477 3.818098 7.901308 8.352161 4.954720 5.673765 2.528041 2.528716 10.505467 11.818052 5.103884 1.787649 0.000000 10.102141 10.765537 9.685849 6.791417 6.302448 5.142316 7.047680 2.833854 8.667436 11.499934 4.279910 2.198643 11.682586 12.503537 7.338213 13.819296 1.106477 12.888485 13.627822 6.027200 15.133036 3.162370 2.614533 8.676483 9.162433 4.484517 4.920258 3.106677 2.549417 11.045556 12.520502 5.356385 1.785524 1.787522 0.000000 5.007355 6.207103 5.092354 8.102375 8.847991 9.587729 7.273412 11.388538 5.771606 3.403431 10.951581 11.532078 2.169863 3.933467 7.087525 2.180783 12.230289 1.095825 3.440132 8.580811 2.756165 10.802631 12.418860 5.126615 6.126060 11.672513 11.129649 10.589248 12.235010 2.525706 5.027576 9.446843 11.689592 12.490518 13.207320 0.000000 4.997098 5.094504 6.191654 8.009388 10.073060 10.145092 8.013617 12.433182 5.851762 3.403690 11.608238 12.435078 3.934062 2.170089 7.325477 2.180479 13.469569 3.440125 1.095791 9.449137 2.756057 12.209976 13.487972 5.854287 5.477480 11.977286 11.893045 11.439431 12.799423 5.027882 2.526890 9.708590 13.266804 13.614803 14.465046 4.346436 0.000000 2.667195 3.605931 1.900854 3.259358 2.495120 3.299180 1.043658 5.366871 2.599247 4.277593 4.574285 5.962564 4.623184 5.437543 2.081830 6.934356 7.076040 6.028212 6.665782 2.109794 8.411809 4.988352 6.308865 2.916742 3.610624 5.315275 4.613484 5.306133 6.562450 4.078004 5.567191 3.532160 6.817281 7.679885 7.840982 6.579349 7.593702 0.000000 6.691056 7.493361 7.127232 9.934659 11.109053 11.704955 9.383908 13.657072 7.567958 4.835826 13.121578 13.729447 4.108310 4.615413 9.021228 2.179936 14.482994 2.715026 3.426889 10.763019 1.103485 13.148140 14.708030 7.071593 7.634045 13.749423 13.325555 12.741591 14.348140 4.826403 5.574403 11.460662 14.004867 14.669364 15.489871 2.506314 3.748472 8.730731 0.000000 6.687786 7.139826 7.476364 9.903690 11.530004 11.896590 9.628621 14.026771 7.593280 4.835800 13.351691 14.049941 4.615816 4.107945 9.099095 2.179765 14.928459 3.426927 2.714817 11.058016 1.103492 13.645249 15.090292 7.300331 7.428675 13.856796 13.593985 13.040448 14.549333 5.573649 4.827448 11.550308 14.571449 15.075330 15.945305 3.748345 2.506391 9.062900 1.787387 0.000000 6.664170 7.416183 7.414836 9.403058 11.236752 11.475567 9.277343 13.428831 7.161709 4.805500 12.924773 13.312504 4.347570 4.347605 8.670463 2.171425 14.054738 3.080621 3.080723 10.702985 1.107207 13.013152 14.515914 6.656393 7.016404 13.465226 13.267959 12.267353 13.855586 5.204738 5.204548 11.084354 13.653225 14.117599 15.105802 3.194156 3.193626 8.796193 1.780129 1.780224 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.7051411 0.0907326 0.0883064</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= 239 239 240 240 240 MxSgAt= 41 MxSgA2= 41.</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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= 14535 NPrTT= 72890 LenC2= 11197 LenP2D= 33944.</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= 258 RedAO= T EigKep= 8.55D-04 NBF= 258</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258</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= 239 239 239 239 239 MxSgAt= 41 MxSgA2= 41.</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">-1351.68966420816</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1351.43220881027</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.257455397889</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1352.20605581364</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.773847003375</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1352.29979151149</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.093735697848</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1352.44390477746</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.144113265963</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1352.46819843117</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.024293653717</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1352.46999977366</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001801342492</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1352.47032062140</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000320847737</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1352.47038315339</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000062531993</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1352.47038630440</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003151011</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1352.47039114686</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004842454</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1352.47039376370</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002616844</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1352.47039267439</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001089310</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1352.47039411578</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001441389</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1352.47039415902</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000043242</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1352.47039416012</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001094</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1352.47039416011</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000007</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1352.47039416019</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000079</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1352.47039416012</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000067</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">-1352.47039416</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">1.348868916125e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.800308960105e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.285331940105e+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=      221420 IEndB=      221420 NGot=   402653184 MDV=   402515227</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402515227 LenY=   402448222</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">2.11022307e+00 -2.47681438e+00 6.88329759e-02</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="41">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="41">16 8 8 8 8 7 7 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">0.021072543 -0.112606808 -0.008420185</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007831506 0.105866873 0.164289274</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.053486401 0.076284566 -0.155109772</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.035701837 -0.031840817 0.052120188</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.016966660 0.031149799 -0.054143515</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005126673 -0.004802469 -0.005008897</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006430739 -0.000875220 -0.001114645</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002237563 0.001081311 -0.001882194</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.020902093 -0.064216134 0.017329489</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.060709821 -0.026292665 -0.012667625</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002293869 0.014451021 -0.003214037</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001618504 -0.000266128 0.001820561</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.014419939 0.002454351 -0.013454525</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008433588 0.003911868 0.017661416</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011845038 0.038734132 -0.051302677</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005077097 -0.001853505 -0.000901666</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000707396 -0.005299925 0.003224552</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001996738 0.000016154 -0.000615106</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002082280 -0.000122707 -0.000310497</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.015148436 -0.024932175 0.051836411</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013629338 -0.005533127 -0.002633752</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001521736 0.001126431 0.000626457</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001454091 0.000539219 0.001936181</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002896373 0.009177177 -0.003180071</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000640977 0.010598011 -0.005243160</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000004857 -0.002694781 -0.003123128</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005367491 -0.005904810 0.006335030</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000825926 -0.000411371 -0.000401620</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001124874 0.001387112 -0.000023426</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000758244 0.001029218 0.001179811</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001226630 0.001114929 -0.000405922</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007259447 0.004322510 -0.004823259</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003519425 -0.002240425 -0.005197106</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000844783 -0.004870306 0.004448203</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005973348 0.002728773 -0.001941987</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001462744 -0.000634246 -0.003695107</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002710431 -0.000498925 0.002971665</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006817967 -0.007449664 0.012901014</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000632764 0.000542998 -0.003227603</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000775639 0.000740710 0.003172307</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000093893 -0.003910955 0.000188925</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.164289274</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.030310535</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1352.55921919317</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1352.55951242749</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000293234320</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1352.55951070165</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001725846</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1352.55951410901</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003407366</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1352.55965454442</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000140435406</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1352.55965586822</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001323805</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1352.55965422846</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001639762</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1352.55965654167</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002313212</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1352.55965682615</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000284477</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1352.55965684111</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000014962</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1352.55965684182</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000709</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1352.55965684183</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">-1352.55965684182</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000008</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">-1352.55965684</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">13</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.346912694624e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.695232220373e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.234315720901e+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=      221420 IEndB=      221420 NGot=   402653184 MDV=   402515227</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402515227 LenY=   402448222</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">
                  <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>
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                     <array dataType="xsd:string" dictRef="x:label" size="258">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="258">-88.306572 -18.777800 -18.777286 -18.774652 -18.732321 -14.049591 -14.017773 -10.043950 -10.029875 -9.976507 -9.976049 -9.956750 -9.952668 -9.952378 -9.943556 -9.943390 -9.927301 -9.919617 -9.888670 -9.888445 -9.878922 -7.898902 -5.918781 -5.916802 -5.915955 -0.989101 -0.978714 -0.956315 -0.890909 -0.860419 -0.838798 -0.824827 -0.754506 -0.733706 -0.718150 -0.711920 -0.675136 -0.655642 -0.625204 -0.596535 -0.591530 -0.571405 -0.555565 -0.539912 -0.509271 -0.505724 -0.499752 -0.477211 -0.462056 -0.455141 -0.444423 -0.433844 -0.425511 -0.416713 -0.416602 -0.408001 -0.402952 -0.398712 -0.393954 -0.382604 -0.375811 -0.371439 -0.369589 -0.356803 -0.353483 -0.350721 -0.343408 -0.338309 -0.331831 -0.316032 -0.297379 -0.281190 -0.278963 -0.267984 -0.266984 -0.265495 -0.256256 -0.253161 -0.250901 -0.248258 -0.239332 -0.217122 -0.210776 -0.103087 -0.095458 -0.078466 -0.063300 -0.027277 -0.026013 -0.007700 0.018315 0.057645 0.061752 0.077538 0.085327 0.087608 0.094331 0.102275 0.107626 0.110021 0.117794 0.123448 0.126181 0.130893 0.132784 0.137235 0.139337 0.145991 0.153369 0.156378 0.159995 0.162365 0.173155 0.174423 0.177567 0.187903 0.196635 0.199373 0.209762 0.213121 0.219765 0.222228 0.225514 0.236145 0.244436 0.248640 0.252271 0.266255 0.268185 0.269982 0.272947 0.281965 0.289878 0.294271 0.295665 0.302491 0.309832 0.315625 0.320309 0.323584 0.334171 0.337085 0.341729 0.345333 0.356961 0.361790 0.364889 0.373189 0.376230 0.380020 0.386781 0.392802 0.394164 0.397072 0.404535 0.422113 0.429873 0.454070 0.458271 0.469313 0.470125 0.477627 0.478789 0.491201 0.504505 0.519930 0.545918 0.548309 0.569496 0.584220 0.591300 0.597161 0.611373 0.622852 0.634362 0.657334 0.669588 0.679622 0.696397 0.705105 0.714232 0.726503 0.729532 0.742166 0.770771 0.780596 0.795808 0.803100 0.824956 0.843461 0.852108 0.864437 0.871352 0.881574 0.885045 0.904952 0.920911 0.930752 0.939430 0.958045 0.961298 0.968164 0.980749 0.992575 0.996700 1.004151 1.009117 1.018198 1.056334 1.060251 1.066042 1.071739 1.090563 1.107699 1.124494 1.138111 1.151077 1.159985 1.173510 1.194756 1.215251 1.240850 1.249523 1.268280 1.315582 1.366620 1.394061 1.407387 1.420118 1.455368 1.522302 1.638092 1.709764 5.057382 5.137378 5.147996 7.378405 22.257480 22.368415 22.390701 22.493381 22.494551 22.535512 22.573451 22.583087 22.590114 22.622122 22.645533 22.664163 22.666820 22.742165 31.460624 31.481795 41.412904 41.433749 41.513426 41.559857 191.623850</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="258">121.097979 29.119094 29.119283 29.117467 29.117672 22.043800 22.045390 15.958382 15.959700 15.953230 15.953290 15.956781 15.954540 15.954731 15.954903 15.955081 15.958947 15.955891 15.959314 15.957773 15.957786 18.405513 17.467817 17.473532 17.475449 2.388263 2.582137 2.502528 2.813316 2.355300 2.007055 1.538637 1.824911 1.605366 1.624092 1.426921 1.794737 1.496176 2.085663 1.776193 1.464957 1.594260 1.593782 1.468338 1.406788 1.517863 1.419332 1.753020 1.406329 1.322110 1.433183 1.302597 1.537088 1.195299 1.730878 1.927999 0.960491 1.432214 1.463425 2.061216 1.286686 1.212829 1.222053 1.063555 2.122056 1.582354 1.633801 1.347283 1.324940 1.106422 1.354895 1.235602 1.074968 1.514817 1.805396 1.469740 2.226267 2.167108 2.115693 2.151158 2.376210 2.343793 2.032914 2.621294 2.186478 1.393454 2.301037 2.415882 2.716442 2.810076 2.339600 1.639321 1.346298 1.347799 1.226758 1.233503 1.272229 1.254528 1.596511 1.141840 1.502619 1.360071 1.428655 1.052604 1.355278 1.233804 1.286683 1.568111 1.198459 1.177380 1.334742 1.524431 1.573141 0.816109 0.902709 1.484257 1.395648 1.137100 1.299410 1.415262 1.485359 1.444293 1.416683 1.183964 1.352251 1.441886 1.360905 1.450910 1.368365 1.353746 1.363281 1.368699 1.749826 1.661099 1.609277 1.462822 1.440696 2.006682 1.509555 1.435487 2.171456 2.079068 2.212390 2.190789 1.688045 1.619701 1.465027 1.766257 2.185384 2.321824 2.019512 1.763330 1.932488 1.753700 1.940025 2.106500 2.458423 2.163588 1.950018 2.169956 2.511229 2.402118 2.295682 2.518839 2.395751 2.936125 2.005552 2.371564 2.673632 3.099890 2.782147 2.306066 2.406292 2.176833 2.163461 2.286758 2.374184 2.661519 2.542054 2.403919 2.285250 2.451811 2.588310 2.629244 2.602950 2.560755 2.602150 2.588796 2.639527 2.739999 2.920198 2.972225 2.849209 2.913241 2.833675 2.930238 2.784432 2.994059 3.042712 3.028397 3.044429 2.952905 2.982033 3.025983 3.019079 2.946277 2.813439 2.982301 2.606546 2.652507 2.699298 2.715987 2.588157 2.707721 2.716113 2.787011 2.781639 2.681619 2.744285 2.870356 2.681996 2.569924 2.941855 2.958465 2.838028 3.041054 3.414658 3.731192 3.629546 3.815506 4.552324 5.111658 5.119223 13.858184 13.878408 13.828351 29.756834 57.407899 57.404556 57.398565 57.414139 57.412092 57.407853 57.392581 57.398266 57.404945 57.383508 57.389291 57.395867 57.371635 57.383177 80.075105 80.074797 105.856152 105.852930 105.845683 105.844674 495.401028</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.346912694624D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT7621.800S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-03-28T19:15:37.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="41">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="41">S O O O O N N 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="41">1.101673 -0.556417 -0.606474 -0.235841 -0.243624 -0.371148 -0.452963 -0.334810 -0.763202 -0.118550 -0.392085 -0.347730 -0.242227 -0.234628 0.268515 0.478596 -0.700453 -0.377543 -0.372644 0.251709 -0.813531 0.216055 0.195168 0.292919 0.303458 0.208192 0.251401 0.202721 0.195033 0.283724 0.279895 0.362707 0.214731 0.219527 0.212607 0.252956 0.252859 0.402660 0.235430 0.235566 0.245769</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">
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                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
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                           <scalar dataType="xsd:string" dictRef="x:label">16  C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">17  C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">19  C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">21  C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">34  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">35  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">36  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">37  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">38  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">39  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">40  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">41  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </list>
                     </module>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                     <module cmlx:templateRef="l601.grossorbpop">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="258">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="258">1   S  1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S|38  H  1S|2S|39  H  1S|2S|40  H  1S|2S|41  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="258">0.74103 1.22737 0.97781 1.00537 1.12900 0.63161 1.79785 1.79714 1.79641 0.20955 0.20934 0.20831 0.70572 0.69875 0.70121 0.53019 0.44686 0.31117 1.13288 0.85888 0.98108 1.02184 1.23865 1.02870 0.98725 0.50098 0.38918 0.38274 1.13284 0.85896 0.97398 1.02012 1.17706 1.22197 0.86787 0.46759 0.51284 0.32059 1.13253 0.85918 0.97273 0.87261 1.21539 1.07757 1.08055 0.37430 0.38789 0.30244 1.13252 0.85919 0.97323 0.85330 1.28133 1.05339 1.04648 0.44184 0.35463 0.27393 1.15914 0.83120 0.82610 0.69342 0.96281 1.12632 1.03045 0.12582 0.40944 0.20496 1.15922 0.83104 0.83175 0.73973 0.99009 1.08347 1.03553 0.21045 0.34783 0.19676 1.17432 0.81426 0.72757 0.60472 0.90066 0.85826 0.89442 0.14688 0.05074 0.16201 1.17439 0.81393 0.72804 0.80105 0.84016 0.83618 0.95750 0.11890 0.15244 0.24793 1.17445 0.81390 0.74787 0.57931 0.79567 0.84504 0.93361 -0.01480 0.17342 -0.00718 1.17432 0.81426 0.73254 0.64038 0.75562 0.92705 0.95062 0.04693 0.14416 0.20289 1.17430 0.81432 0.72513 0.60099 0.90521 0.86085 0.88598 0.17078 0.06149 0.14993 1.17439 0.81405 0.75561 0.54112 0.92045 0.78744 0.90450 0.11492 0.14557 0.09783 1.17439 0.81405 0.75591 0.53998 0.88701 0.80672 0.91837 -0.00917 0.19712 0.17088 1.17453 0.81421 0.79204 0.22992 0.88312 0.78036 0.82176 0.01874 0.14271 0.06677 1.17447 0.81404 0.76372 0.39069 0.88995 0.77862 0.88796 -0.09722 0.11317 -0.16343 1.17426 0.81437 0.72509 0.68603 0.90106 0.89177 0.90659 0.19835 0.17851 0.21092 1.17440 0.81405 0.75400 0.55470 0.88739 0.80387 0.91601 0.05884 0.22321 0.17427 1.17440 0.81405 0.75400 0.55472 0.90394 0.80069 0.90283 0.15283 0.17597 0.12594 1.17449 0.81442 0.79243 0.13283 0.82780 0.80648 0.85896 0.11274 0.13656 0.08580 1.17418 0.81434 0.72354 0.73400 0.87775 0.92019 0.93854 0.15416 0.21342 0.24569 0.51160 0.26724 0.51217 0.29248 0.50029 0.20903 0.49936 0.20068 0.51401 0.27708 0.50982 0.23749 0.51381 0.27834 0.51388 0.29634 0.50644 0.20305 0.50620 0.20318 0.47239 0.16118 0.51060 0.27700 0.51122 0.27318 0.51066 0.28109 0.51370 0.23790 0.51371 0.23766 0.45839 0.14395 0.50892 0.25714 0.50891 0.25719 0.50512 0.25029</matrix>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="41">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="41">S O O O O N N 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="41">0.875336 -0.522207 -0.553821 -0.275186 -0.269847 -0.369670 -0.425861 -0.333832 -0.670522 -0.041299 -0.388773 -0.348978 -0.255879 -0.255259 0.275829 0.448030 -0.686963 -0.360754 -0.359373 0.257505 -0.795808 0.221165 0.195355 0.290686 0.299962 0.208902 0.252697 0.207853 0.189779 0.290509 0.290615 0.366427 0.212407 0.215605 0.208254 0.248405 0.248633 0.397656 0.233937 0.233897 0.244585</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">2.25409197e+00 -2.46844802e+00 4.41268886e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">5.7293 -6.2742 1.1216</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">8.5702</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-90.0919 -157.9511 -140.1614</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-4.4100 -8.5553 9.6999</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">39.3096 -28.5496 -10.7599 -4.4100 -8.5553 9.6999</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">196.5525 -489.3487 30.4741 4.9016 -151.5639 35.9732 56.0426 -164.4086 28.6407 -14.4628</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-12318.7844 -2363.9320 -861.8849 -180.9962 64.8032 38.9075 25.6939 193.0729 53.3064 -2857.2974 -2492.0339 -578.8358 168.1135 2.6552 53.1396</array>
                  </list>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:zmat">0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-1352.5596568</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">6.354E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">3.115E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">29.2257073,-21.2259531,-7.9997542,-3.2787221,-6.3606417,7.2116455</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C14H20N2O4S1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">2.254092 -2.468448 0.4412689</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="S"
                        id="a1"
                        x3="1.49429599"
                        y3="1.99231569"
                        z3="0.06533848">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000151875 -0.000015517 0.000062957</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000014940 -0.000039774 -0.000060439</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000018437 0.000006007 -0.000044178</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000002254 -0.000015085 0.000018279</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000009046 0.000040788 -0.000041454</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000037212 0.000036367 0.000007161</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000040206 0.000024303 0.000029472</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000019297 0.000012384 -0.000006449</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000045706 -0.000060411 0.000042715</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000159407 0.000082574 0.000036527</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000008266 0.000022498 -0.000005861</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000002876 -0.000009964 -0.000005237</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000039613 -0.000003510 -0.000015418</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000019774 -0.000030292 0.000006128</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000021045 0.000060876 -0.000043602</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000000185 0.000004041 0.000002222</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000002781 -0.000009679 0.000004172</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000013842 -0.000007838 0.000007701</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000008551 0.000008616 -0.000003535</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000000554 -0.000099506 0.000073004</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000021860 -0.000002259 -0.000001389</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000002523 0.000010045 -0.000004306</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000009288 -0.000011235 -0.000003446</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000017726 0.000014726 -0.000021775</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000026056 -0.000002710 -0.000003331</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000004962 0.000003889 0.000002738</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000011113 -0.000004775 0.000014841</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000000355 -0.000005494 -0.000001983</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">-0.000004168 0.000004679 -0.000003098</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">-0.000007771 0.000004917 0.000003044</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">0.000003398 -0.000000177 0.000002144</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">-0.000010084 -0.000007253 -0.000039147</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">-0.000006912 0.000006313 -0.000004441</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">0.000002426 -0.000001919 -0.000010577</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">0.000004596 0.000002163 -0.000000302</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.35" size="3">-0.000000329 0.000006848 -0.000002763</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.36" size="3">-0.000002498 -0.000003228 0.000003178</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.37" size="3">-0.000030212 -0.000016554 0.000012724</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.38" size="3">-0.000000417 0.000008173 0.000002197</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.39" size="3">-0.000008239 -0.000009842 0.000003091</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.40" size="3">-0.000007096 -0.000003187 -0.000011563</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="1.64612714"
                        y3="3.13197892"
                        z3="1.22154386"/>
                  <atom elementType="O"
                        id="a3"
                        x3="0.8725173"
                        y3="2.33348755"
                        z3="-1.42889966"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-1.85183437"
                        y3="0.5016725"
                        z3="1.75037645"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-3.27045673"
                        y3="2.66341607"
                        z3="-1.61942137"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-3.90726423"
                        y3="1.6947542"
                        z3="0.4230254"/>
                  <atom elementType="N"
                        id="a7"
                        x3="-1.63368299"
                        y3="1.64287144"
                        z3="-0.29877537"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-6.15947949"
                        y3="0.87420375"
                        z3="-0.36904545"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.33363775"
                        y3="0.5658953"
                        z3="0.75209775"/>
                  <atom elementType="C"
                        id="a10"
                        x3="3.17232396"
                        y3="1.17119061"
                        z3="-0.19838766"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-5.33817148"
                        y3="2.01469161"
                        z3="0.27887601"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-6.19822146"
                        y3="-0.42282987"
                        z3="0.4699011"/>
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                        id="a13"
                        x3="3.423185"
                        y3="0.54324794"
                        z3="-1.42878772"/>
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                        id="a14"
                        x3="4.11905021"
                        y3="1.27511265"
                        z3="0.83289422"/>
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                        id="a15"
                        x3="-1.15021053"
                        y3="0.93042678"
                        z3="0.77578863"/>
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                        id="a16"
                        x3="5.68609716"
                        y3="0.01193659"
                        z3="-0.59624237"/>
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                        id="a17"
                        x3="-7.03050406"
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                        z3="-0.20011449"/>
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                        id="a18"
                        x3="4.69629946"
                        y3="-0.03927693"
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                        x3="5.38334857"
                        y3="0.68299054"
                        z3="0.61926571"/>
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                        id="a20"
                        x3="-3.00781344"
                        y3="2.04234472"
                        z3="-0.55211322"/>
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                        x3="7.03902815"
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                        x3="-5.74359056"
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                        z3="-1.37365922"/>
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                        y3="-0.27799635"
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                        id="a25"
                        x3="0.69451214"
                        y3="0.36676047"
                        z3="1.77064316"/>
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                        id="a26"
                        x3="-5.73717337"
                        y3="2.24337561"
                        z3="1.28561589"/>
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                        x3="-5.41572774"
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                        z3="-0.33919496"/>
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                        x3="-5.16376355"
                        y3="-0.78496367"
                        z3="0.63591653"/>
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                        id="a29"
                        x3="-6.61789384"
                        y3="-0.19790695"
                        z3="1.47241117"/>
                  <atom elementType="H"
                        id="a30"
                        x3="2.66735039"
                        y3="0.54483807"
                        z3="-2.22120283"/>
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                        id="a31"
                        x3="3.88564669"
                        y3="1.82503714"
                        z3="1.75083689"/>
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                        id="a32"
                        x3="-3.55190778"
                        y3="1.1710498"
                        z3="1.2365624"/>
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                        id="a33"
                        x3="-6.61202016"
                        y3="-1.80216316"
                        z3="-1.1893527"/>
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                        id="a34"
                        x3="-7.04911554"
                        y3="-2.45478076"
                        z3="0.41648878"/>
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                        id="a35"
                        x3="-8.07673727"
                        y3="-1.21258157"
                        z3="-0.35563077"/>
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                        id="a36"
                        x3="4.92626838"
                        y3="-0.53075019"
                        z3="-2.56702021"/>
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                        id="a37"
                        x3="6.1461459"
                        y3="0.75062399"
                        z3="1.40305349"/>
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                        id="a38"
                        x3="-0.94818855"
                        y3="1.98766292"
                        z3="-1.00619172"/>
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                        id="a39"
                        x3="7.32922967"
                        y3="-0.65279972"
                        z3="-1.86524232"/>
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                        id="a40"
                        x3="7.83097703"
                        y3="-0.1252388"
                        z3="-0.23285722"/>
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                        id="a41"
                        x3="7.02103485"
                        y3="-1.69486171"
                        z3="-0.45528377"/>
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               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a5 a20" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a6 a32" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
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                  <bond atomRefs2="a7 a38" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a11 a26" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a12 a29" order="S"/>
                  <bond atomRefs2="a12 a28" order="S"/>
                  <bond atomRefs2="a13 a18" order="S"/>
                  <bond atomRefs2="a13 a30" order="S"/>
                  <bond atomRefs2="a14 a19" order="S"/>
                  <bond atomRefs2="a14 a31" order="S"/>
                  <bond atomRefs2="a16 a21" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a17 a35" order="S"/>
                  <bond atomRefs2="a17 a33" order="S"/>
                  <bond atomRefs2="a17 a34" order="S"/>
                  <bond atomRefs2="a18 a36" order="S"/>
                  <bond atomRefs2="a19 a37" order="S"/>
                  <bond atomRefs2="a21 a41" order="S"/>
                  <bond atomRefs2="a21 a40" order="S"/>
                  <bond atomRefs2="a21 a39" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">292.2257999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C14H20N2O4S/c1-3-4-9-15-14(18)16-13(17)10-21(19,20)12-7-5-11(2)6-8-12/h5-8,15-16H,3-4,9-10H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,21,12,8,18,19,13,14,11,9,16,10,15,20,6,7,4,5,2,3,1/E:(5,6)(7,8)(19,20)/CRV:5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,17.1,18.1,19.1,20.1/rA:41SO1O1O1O1NNCCC3CCC3C3C3C3CC3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;;;;s1;s1;s6s8;s8;s10;s10;s4s7s9;;s12;s13s16;s14s16;s5s6s7;s16;s8;s8;s9;s9;s11;s11;s12;s12;s13;s14;s6;s17;s17;s17;s18;s19;s7;s21;s21;s21;/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-KIMIK2080</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000285632</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">28-Mar-2018</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">117</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C14H20N2O4S)]</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>
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                        id="a1"
                        x3="1.4943"
                        y3="1.99232"
                        z3="0.06534"/>
                  <atom elementType="O"
                        id="a2"
                        x3="1.64613"
                        y3="3.13198"
                        z3="1.22154"/>
                  <atom elementType="O"
                        id="a3"
                        x3="0.87252"
                        y3="2.33349"
                        z3="-1.4289"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-1.85183"
                        y3="0.50167"
                        z3="1.75038"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-3.27046"
                        y3="2.66342"
                        z3="-1.61942"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-3.90726"
                        y3="1.69475"
                        z3="0.42303"/>
                  <atom elementType="N"
                        id="a7"
                        x3="-1.63368"
                        y3="1.64287"
                        z3="-0.29878"/>
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                        id="a8"
                        x3="-6.15948"
                        y3="0.8742"
                        z3="-0.36905"/>
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                        id="a9"
                        x3="0.33364"
                        y3="0.5659"
                        z3="0.7521"/>
                  <atom elementType="C"
                        id="a10"
                        x3="3.17232"
                        y3="1.17119"
                        z3="-0.19839"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-5.33817"
                        y3="2.01469"
                        z3="0.27888"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-6.19822"
                        y3="-0.42283"
                        z3="0.4699"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.42319"
                        y3="0.54325"
                        z3="-1.42879"/>
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                        id="a14"
                        x3="4.11905"
                        y3="1.27511"
                        z3="0.83289"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-1.15021"
                        y3="0.93043"
                        z3="0.77579"/>
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                        x3="5.6861"
                        y3="0.01194"
                        z3="-0.59624"/>
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                        id="a17"
                        x3="-7.0305"
                        y3="-1.53739"
                        z3="-0.20011"/>
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                        id="a18"
                        x3="4.6963"
                        y3="-0.03928"
                        z3="-1.61497"/>
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                        id="a19"
                        x3="5.38335"
                        y3="0.68299"
                        z3="0.61927"/>
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                        id="a20"
                        x3="-3.00781"
                        y3="2.04235"
                        z3="-0.55211"/>
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                        id="a21"
                        x3="7.03903"
                        y3="-0.64305"
                        z3="-0.80065"/>
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                        id="a22"
                        x3="-5.74359"
                        y3="0.66375"
                        z3="-1.37366"/>
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                        id="a23"
                        x3="-7.19435"
                        y3="1.24278"
                        z3="-0.52418"/>
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                        id="a24"
                        x3="0.53863"
                        y3="-0.2780"
                        z3="0.07248"/>
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                        id="a25"
                        x3="0.69451"
                        y3="0.36676"
                        z3="1.77064"/>
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                        id="a26"
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                        z3="1.28562"/>
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                        id="a27"
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                        y3="2.92598"
                        z3="-0.3392"/>
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                        x3="-6.61789"
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                        id="a30"
                        x3="2.66735"
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                        z3="-2.2212"/>
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                        id="a31"
                        x3="3.88565"
                        y3="1.82504"
                        z3="1.75084"/>
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                        id="a32"
                        x3="-3.55191"
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                        z3="1.23656"/>
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                        y3="-1.80216"
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                        id="a34"
                        x3="-7.04912"
                        y3="-2.45478"
                        z3="0.41649"/>
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                        id="a35"
                        x3="-8.07674"
                        y3="-1.21258"
                        z3="-0.35563"/>
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                        id="a36"
                        x3="4.92627"
                        y3="-0.53075"
                        z3="-2.56702"/>
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                        id="a37"
                        x3="6.14615"
                        y3="0.75062"
                        z3="1.40305"/>
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                        id="a38"
                        x3="-0.94819"
                        y3="1.98766"
                        z3="-1.00619"/>
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                        id="a39"
                        x3="7.32923"
                        y3="-0.6528"
                        z3="-1.86524"/>
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                        id="a40"
                        x3="7.83098"
                        y3="-0.12524"
                        z3="-0.23286"/>
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                        id="a41"
                        x3="7.02104"
                        y3="-1.69486"
                        z3="-0.45528"/>
               </atomArray>
               <bondArray>
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                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a5 a20" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a6 a32" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a7 a38" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a11 a26" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a12 a29" order="S"/>
                  <bond atomRefs2="a12 a28" order="S"/>
                  <bond atomRefs2="a13 a18" order="S"/>
                  <bond atomRefs2="a13 a30" order="S"/>
                  <bond atomRefs2="a14 a19" order="S"/>
                  <bond atomRefs2="a14 a31" order="S"/>
                  <bond atomRefs2="a16 a21" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a17 a35" order="S"/>
                  <bond atomRefs2="a17 a33" order="S"/>
                  <bond atomRefs2="a17 a34" order="S"/>
                  <bond atomRefs2="a18 a36" order="S"/>
                  <bond atomRefs2="a19 a37" order="S"/>
                  <bond atomRefs2="a21 a41" order="S"/>
                  <bond atomRefs2="a21 a40" order="S"/>
                  <bond atomRefs2="a21 a39" order="S"/>
               </bondArray>
               <formula concise="C14H20N2O4S"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">292.2257999999998</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/C14H20N2O4S/c1-3-4-9-15-14(18)16-13(17)10-21(19,20)12-7-5-11(2)6-8-12/h5-8,15-16H,3-4,9-10H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,21,12,8,18,19,13,14,11,9,16,10,15,20,6,7,4,5,2,3,1/E:(5,6)(7,8)(19,20)/CRV:5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,17.1,18.1,19.1,20.1/rA:41SO1O1O1O1NNCCC3CCC3C3C3C3CC3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;;;;s1;s1;s6s8;s8;s10;s10;s4s7s9;;s12;s13s16;s14s16;s5s6s7;s16;s8;s8;s9;s9;s11;s11;s12;s12;s13;s14;s6;s17;s17;s17;s18;s19;s7;s21;s21;s21;/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-12503.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=000285632-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">000285632</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="41">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="41">32 16 16 16 16 14 14 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="41">31.9720718 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 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="41">0 0 0 0 0 2 2 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="41">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000142 0.000045 0.107734 0.026991</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">-1.179920e-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">1761.4441692704</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">258</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">596</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">258</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">83</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">83</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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="1.494296"
                                 y3="1.992316"
                                 z3="0.065338">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.646127"
                                 y3="3.131979"
                                 z3="1.221544">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="0.872517"
                                 y3="2.333488"
                                 z3="-1.4289">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-1.851834"
                                 y3="0.501673"
                                 z3="1.750376">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-3.270457"
                                 y3="2.663416"
                                 z3="-1.619421">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-3.907264"
                                 y3="1.694754"
                                 z3="0.423025">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-1.633683"
                                 y3="1.642871"
                                 z3="-0.298775">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-6.159479"
                                 y3="0.874204"
                                 z3="-0.369045">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.333638"
                                 y3="0.565895"
                                 z3="0.752098">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="3.172324"
                                 y3="1.171191"
                                 z3="-0.198388">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-5.338171"
                                 y3="2.014692"
                                 z3="0.278876">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-6.198221"
                                 y3="-0.42283"
                                 z3="0.469901">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.423185"
                                 y3="0.543248"
                                 z3="-1.428788">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="4.11905"
                                 y3="1.275113"
                                 z3="0.832894">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-1.150211"
                                 y3="0.930427"
                                 z3="0.775789">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="5.686097"
                                 y3="0.011937"
                                 z3="-0.596242">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-7.030504"
                                 y3="-1.537394"
                                 z3="-0.200114">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="4.696299"
                                 y3="-0.039277"
                                 z3="-1.61497">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="5.383349"
                                 y3="0.682991"
                                 z3="0.619266">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-3.007813"
                                 y3="2.042345"
                                 z3="-0.552113">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="7.039028"
                                 y3="-0.643049"
                                 z3="-0.800645">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-5.743591"
                                 y3="0.663752"
                                 z3="-1.373659">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-7.194355"
                                 y3="1.242775"
                                 z3="-0.524181">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="0.538634"
                                 y3="-0.277996"
                                 z3="0.07248">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="0.694512"
                                 y3="0.36676"
                                 z3="1.770643">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-5.737173"
                                 y3="2.243376"
                                 z3="1.285616">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-5.415728"
                                 y3="2.925981"
                                 z3="-0.339195">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-5.163764"
                                 y3="-0.784964"
                                 z3="0.635917">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-6.617894"
                                 y3="-0.197907"
                                 z3="1.472411">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="2.66735"
                                 y3="0.544838"
                                 z3="-2.221203">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="3.885647"
                                 y3="1.825037"
                                 z3="1.750837">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-3.551908"
                                 y3="1.17105"
                                 z3="1.236562">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-6.61202"
                                 y3="-1.802163"
                                 z3="-1.189353">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-7.049116"
                                 y3="-2.454781"
                                 z3="0.416489">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-8.076737"
                                 y3="-1.212582"
                                 z3="-0.355631">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="4.926268"
                                 y3="-0.53075"
                                 z3="-2.56702">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="6.146146"
                                 y3="0.750624"
                                 z3="1.403053">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-0.948189"
                                 y3="1.987663"
                                 z3="-1.006192">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="7.32923"
                                 y3="-0.6528"
                                 z3="-1.865242">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="7.830977"
                                 y3="-0.125239"
                                 z3="-0.232857">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="7.021035"
                                 y3="-1.694862"
                                 z3="-0.455284">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a32" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a7 a38" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a12 a29" order="S"/>
                           <bond atomRefs2="a12 a28" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                           <bond atomRefs2="a13 a30" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a14 a31" order="S"/>
                           <bond atomRefs2="a16 a21" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a19" order="S"/>
                           <bond atomRefs2="a17 a35" order="S"/>
                           <bond atomRefs2="a17 a33" order="S"/>
                           <bond atomRefs2="a17 a34" order="S"/>
                           <bond atomRefs2="a18 a36" order="S"/>
                           <bond atomRefs2="a19 a37" order="S"/>
                           <bond atomRefs2="a21 a41" order="S"/>
                           <bond atomRefs2="a21 a40" order="S"/>
                           <bond atomRefs2="a21 a39" order="S"/>
                        </bondArray>
                        <formula concise="C14H20N2O4S"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">292.2257999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H20N2O4S/c1-3-4-9-15-14(18)16-13(17)10-21(19,20)12-7-5-11(2)6-8-12/h5-8,15-16H,3-4,9-10H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,21,12,8,18,19,13,14,11,9,16,10,15,20,6,7,4,5,2,3,1/E:(5,6)(7,8)(19,20)/CRV:5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,17.1,18.1,19.1,20.1/rA:41SO1O1O1O1NNCCC3CCC3C3C3C3CC3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;;;;s1;s1;s6s8;s8;s10;s10;s4s7s9;;s12;s13s16;s14s16;s5s6s7;s16;s8;s8;s9;s9;s11;s11;s12;s12;s13;s14;s6;s17;s17;s17;s18;s19;s7;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="861">0.000000 1.630551 0.000000 1.654012 2.874181 0.000000 4.032116 4.408390 4.570058 0.000000 5.098202 5.697669 4.160455 4.247488 0.000000 5.421562 5.791666 5.165647 2.722149 2.348492 0.000000 3.168429 3.909727 2.834638 2.355619 2.337658 2.385971 0.000000 7.747202 8.279795 7.259598 4.815239 3.620935 2.524510 4.591145 0.000000 1.963019 2.920239 2.858588 2.403533 4.797207 4.400893 2.476805 6.596407 0.000000 1.886684 2.861848 2.855557 5.430295 6.764281 7.126068 4.830141 9.338087 3.054168 0.000000 6.835840 7.135641 6.449091 4.075424 2.880940 1.473307 3.767647 1.547599 5.873020 8.565501 0.000000 8.072882 8.644966 7.822920 4.624435 4.739407 3.120071 5.068825 1.545195 6.612291 9.528621 2.591851 0.000000 2.837750 4.108981 3.116226 6.159110 7.023980 7.647919 5.296982 9.646763 3.781809 1.403969 9.046691 9.854429 0.000000 2.827164 3.116785 4.095833 6.090274 7.908606 8.047721 5.874509 10.356329 3.852124 1.403792 9.502260 10.462354 2.476905 0.000000 2.936965 3.586786 3.304643 1.275118 3.638094 2.882703 1.376957 5.138733 1.528153 4.437488 4.354488 5.235196 5.091760 5.280831 0.000000 4.683032 5.418521 5.408648 7.909922 9.396653 9.793026 7.505172 11.879091 5.547405 2.796643 11.238832 11.939962 2.469047 2.468538 7.032866 0.000000 9.230468 9.955304 8.885459 5.897527 5.813707 4.537589 6.264942 2.569636 7.717585 10.556237 3.963677 1.543978 10.729321 11.545123 6.451385 12.816758 0.000000 4.147726 5.235096 4.503992 7.382156 8.412715 9.010082 6.680618 10.965158 5.000206 2.407164 10.416143 11.098845 1.412380 2.837759 6.390441 1.421313 11.906472 0.000000 4.140761 4.508560 5.221755 7.325309 9.155444 9.347602 7.141632 11.586639 5.052815 2.407390 10.809268 11.635201 2.838362 1.412338 6.540117 1.421066 12.637454 2.446532 0.000000 4.544528 5.098266 3.988794 3.001902 1.262481 1.371396 1.453270 3.366165 3.878939 6.251250 2.474242 4.159363 6.661350 7.300621 2.539758 8.927966 5.396339 8.050848 8.580884 0.000000 6.199930 6.886470 6.876070 9.320168 10.857651 11.259840 8.982940 13.292439 6.988191 4.313419 12.705275 13.299908 3.856966 3.856691 8.486731 1.516974 14.110713 2.552655 2.552607 10.402506 0.000000 7.498187 8.211891 6.823779 4.993159 3.189898 2.768237 4.359518 1.107476 6.439032 9.007347 2.172620 2.187707 9.167734 10.124936 5.078423 11.474625 2.806848 10.466317 11.304022 3.171740 12.862015 0.000000 8.740824 9.207104 8.190397 5.853663 4.314481 3.450573 5.579602 1.109450 7.665359 10.372044 2.164758 2.180533 10.678942 11.394553 6.190247 12.939328 2.803784 12.009210 12.641972 4.262303 14.360430 1.778088 0.000000 2.463262 3.764946 3.030754 3.022839 5.101334 4.876539 2.923443 6.810817 1.102749 3.018250 6.311565 6.750121 3.353935 3.976148 2.192516 5.198810 7.678036 4.493401 4.969279 4.283852 6.568922 6.514949 7.903662 0.000000 2.488002 2.975486 3.759891 2.549998 5.699837 4.975539 3.366221 7.198122 1.098781 3.265539 6.429177 7.058693 4.208701 3.664961 2.170359 5.535699 8.196680 5.257522 4.838477 4.680811 6.919835 7.171054 8.262436 1.823120 0.000000 7.338001 7.436857 7.145958 4.283152 3.834105 2.096095 4.439542 2.188807 6.320865 9.095657 1.106808 2.826059 9.704153 9.914011 4.798331 11.790327 4.263135 11.067124 11.249215 3.296524 13.263304 3.093056 2.529812 6.871300 6.717404 0.000000 6.984541 7.235201 6.409409 4.790085 2.511993 2.091020 3.993979 2.182624 6.310003 8.766627 1.103845 3.532912 9.219057 9.747366 4.839428 11.480777 4.748533 10.614775 11.071121 2.573752 12.964253 2.509042 2.455792 6.774169 6.952414 1.791448 0.000000 7.236616 7.877818 7.101049 3.723753 4.534588 2.788031 4.385146 2.180421 5.662133 8.603079 2.827715 1.108514 8.931005 9.510697 4.367006 10.948642 2.179407 10.141173 10.648792 3.748762 12.287880 2.544282 3.095295 5.752549 6.077291 3.149881 3.845184 0.000000 8.519657 8.913199 8.422103 4.825143 5.380700 3.468558 5.600707 2.179570 7.030366 10.025685 2.820959 1.109839 10.478050 10.856368 5.626187 12.478444 2.182158 11.728941 12.063734 4.706390 13.851948 3.099512 2.528686 7.292607 7.340237 2.602004 3.806021 1.777316 0.000000 2.949495 4.425913 2.654890 6.016505 6.333093 7.179122 4.837385 9.025070 3.779838 2.176947 8.514648 9.315405 1.095085 3.459515 4.868718 3.469483 10.122691 2.196666 3.932429 6.102120 4.747697 8.454372 10.030963 3.235656 4.456303 9.263845 8.634115 8.441437 10.020490 0.000000 2.930435 2.646450 4.410012 5.888122 7.954329 7.906296 5.890424 10.310312 3.898677 2.176194 9.342455 10.410480 3.459316 1.095223 5.206814 3.469543 11.587688 3.932109 2.197233 7.271217 4.748191 10.189862 11.326128 4.294430 3.508605 9.643138 9.596660 9.484039 10.700196 4.347443 0.000000 5.245037 5.555631 5.294477 1.897978 3.234658 1.030721 2.501892 3.076608 3.962119 6.875637 2.195366 3.182954 7.493340 7.682277 2.457307 9.489123 4.636846 8.810735 8.969842 2.062657 10.936594 3.445879 4.046329 4.493034 4.354791 2.434681 3.006097 2.604773 3.365997 7.143350 7.483943 0.000000 9.037958 9.917418 8.554489 6.050540 5.593961 4.705730 6.119251 2.835602 7.590724 10.274056 4.283313 2.197024 10.308425 11.345262 6.415621 12.445337 1.106266 11.452816 12.382890 5.308166 13.705683 2.620854 3.170681 7.419377 8.176259 4.822573 4.950680 2.542391 3.107838 9.627037 11.489226 4.908090 0.000000 9.637939 10.366641 9.438498 6.126305 6.679756 5.204798 6.828563 3.534213 7.983870 10.862945 4.787740 2.203565 11.048181 11.781911 6.810713 13.011379 1.105506 12.162083 12.823920 6.123272 14.256212 3.825477 3.818098 7.901309 8.352161 4.954721 5.673765 2.528041 2.528716 10.505467 11.818053 5.103884 1.787650 0.000000 10.102141 10.765536 9.685849 6.791418 6.302448 5.142316 7.047680 2.833855 8.667436 11.499934 4.279911 2.198644 11.682586 12.503537 7.338212 13.819296 1.106477 12.888484 13.627822 6.027200 15.133035 3.162369 2.614533 8.676482 9.162433 4.484517 4.920258 3.106676 2.549417 11.045555 12.520502 5.356385 1.785523 1.787521 0.000000 5.007355 6.207103 5.092354 8.102374 8.847991 9.587728 7.273412 11.388537 5.771605 3.403431 10.951580 11.532077 2.169862 3.933466 7.087525 2.180783 12.230289 1.095824 3.440132 8.580811 2.756165 10.802631 12.418860 5.126615 6.126059 11.672513 11.129648 10.589248 12.235010 2.525706 5.027575 9.446842 11.689591 12.490518 13.207319 0.000000 4.997098 5.094504 6.191654 8.009388 10.073060 10.145092 8.013617 12.433182 5.851762 3.403690 11.608238 12.435078 3.934062 2.170089 7.325477 2.180478 13.469569 3.440125 1.095790 9.449137 2.756057 12.209976 13.487973 5.854287 5.477480 11.977286 11.893046 11.439431 12.799423 5.027882 2.526890 9.708590 13.266804 13.614803 14.465046 4.346435 0.000000 2.667195 3.605932 1.900854 3.259357 2.495119 3.299179 1.043658 5.366870 2.599248 4.277593 4.574284 5.962563 4.623184 5.437543 2.081830 6.934357 7.076040 6.028212 6.665782 2.109794 8.411809 4.988352 6.308865 2.916742 3.610624 5.315274 4.613484 5.306134 6.562450 4.078004 5.567192 3.532160 6.817280 7.679885 7.840982 6.579349 7.593702 0.000000 6.691056 7.493361 7.127233 9.934658 11.109054 11.704955 9.383908 13.657072 7.567958 4.835826 13.121578 13.729447 4.108310 4.615414 9.021229 2.179936 14.482994 2.715027 3.426889 10.763019 1.103485 13.148141 14.708031 7.071594 7.634045 13.749423 13.325556 12.741592 14.348140 4.826403 5.574403 11.460662 14.004867 14.669365 15.489871 2.506315 3.748472 8.730732 0.000000 6.687786 7.139826 7.476364 9.903689 11.530004 11.896590 9.628621 14.026771 7.593280 4.835801 13.351690 14.049940 4.615816 4.107945 9.099095 2.179765 14.928458 3.426927 2.714817 11.058016 1.103492 13.645249 15.090293 7.300331 7.428675 13.856796 13.593986 13.040449 14.549333 5.573649 4.827447 11.550309 14.571449 15.075330 15.945305 3.748345 2.506390 9.062900 1.787387 0.000000 6.664171 7.416184 7.414837 9.403058 11.236753 11.475567 9.277343 13.428830 7.161709 4.805500 12.924773 13.312504 4.347571 4.347605 8.670464 2.171426 14.054738 3.080622 3.080724 10.702985 1.107208 13.013153 14.515914 6.656393 7.016404 13.465226 13.267959 12.267353 13.855586 5.204738 5.204548 11.084355 13.653225 14.117599 15.105802 3.194156 3.193626 8.796194 1.780129 1.780224 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C14H20N2O4S</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="1.643999"
                                 y3="-0.976669"
                                 z3="-0.102584">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.746689"
                                 y3="-2.230324"
                                 z3="-1.140129">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="1.073511"
                                 y3="-1.156402"
                                 z3="1.43949">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-1.749686"
                                 y3="0.368576"
                                 z3="-1.81465">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-3.062221"
                                 y3="-1.421516"
                                 z3="1.806673">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-3.764696"
                                 y3="-0.660567"
                                 z3="-0.301146">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-1.466541"
                                 y3="-0.558904"
                                 z3="0.332104">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-5.981558"
                                 y3="0.260439"
                                 z3="0.480148">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.469467"
                                 y3="0.384004"
                                 z3="-0.891562">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="3.335974"
                                 y3="-0.150526"
                                 z3="0.01693">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-5.19173"
                                 y3="-0.948997"
                                 z3="-0.075277">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-6.041226"
                                 y3="1.46503"
                                 z3="-0.485786">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.634829"
                                 y3="0.5975"
                                 z3="1.166831">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="4.244622"
                                 y3="-0.369503"
                                 z3="-1.030467">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-1.01676"
                                 y3="0.034578"
                                 z3="-0.826121">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="5.870252"
                                 y3="1.016906"
                                 z3="0.20601">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-6.841413"
                                 y3="2.65106"
                                 z3="0.094648">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="4.91775"
                                 y3="1.182622"
                                 z3="1.24784">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="5.519778"
                                 y3="0.22807"
                                 z3="-0.922854">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-2.833493"
                                 y3="-0.915857"
                                 z3="0.672719">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="7.234086"
                                 y3="1.675133"
                                 z3="0.294915">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-5.528705"
                                 y3="0.568327"
                                 z3="1.442765">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-7.012765"
                                 y3="-0.079402"
                                 z3="0.708184">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="0.704353"
                                 y3="1.290882"
                                 z3="-0.309792">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="0.79519"
                                 y3="0.473935"
                                 z3="-1.937094">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-5.627909"
                                 y3="-1.275416"
                                 z3="-1.03872">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-5.253496"
                                 y3="-1.791302"
                                 z3="0.635485">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-5.010869"
                                 y3="1.797358"
                                 z3="-0.723961">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-6.497886"
                                 y3="1.143004"
                                 z3="-1.444693">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="2.90771"
                                 y3="0.685047"
                                 z3="1.980983">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="3.974883"
                                 y3="-1.008096"
                                 z3="-1.878378">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-3.434948"
                                 y3="-0.226732"
                                 z3="-1.17604">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-6.386139"
                                 y3="3.011373"
                                 z3="1.036309">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-6.875659"
                                 y3="3.500591"
                                 z3="-0.611941">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-7.883655"
                                 y3="2.354903"
                                 z3="0.31896">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="5.18487"
                                 y3="1.766605"
                                 z3="2.135782">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="6.253685"
                                 y3="0.072479"
                                 z3="-1.721558">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-0.758673"
                                 y3="-0.836589"
                                 z3="1.046971">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="7.56209"
                                 y3="1.790853"
                                 z3="1.34215">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="8.001719"
                                 y3="1.093581"
                                 z3="-0.243817">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="7.211048"
                                 y3="2.686158"
                                 z3="-0.155868">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a32" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a7 a38" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a12 a29" order="S"/>
                           <bond atomRefs2="a12 a28" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                           <bond atomRefs2="a13 a30" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a14 a31" order="S"/>
                           <bond atomRefs2="a16 a21" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a19" order="S"/>
                           <bond atomRefs2="a17 a35" order="S"/>
                           <bond atomRefs2="a17 a33" order="S"/>
                           <bond atomRefs2="a17 a34" order="S"/>
                           <bond atomRefs2="a18 a36" order="S"/>
                           <bond atomRefs2="a19 a37" order="S"/>
                           <bond atomRefs2="a21 a41" order="S"/>
                           <bond atomRefs2="a21 a40" order="S"/>
                           <bond atomRefs2="a21 a39" order="S"/>
                        </bondArray>
                        <formula concise="C14H20N2O4S"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">292.2257999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H20N2O4S/c1-3-4-9-15-14(18)16-13(17)10-21(19,20)12-7-5-11(2)6-8-12/h5-8,15-16H,3-4,9-10H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,21,12,8,18,19,13,14,11,9,16,10,15,20,6,7,4,5,2,3,1/E:(5,6)(7,8)(19,20)/CRV:5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,17.1,18.1,19.1,20.1/rA:41SO1O1O1O1NNCCC3CCC3C3C3C3CC3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;;;;s1;s1;s6s8;s8;s10;s10;s4s7s9;;s12;s13s16;s14s16;s5s6s7;s16;s8;s8;s9;s9;s11;s11;s12;s12;s13;s14;s6;s17;s17;s17;s18;s19;s7;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.7051411 0.0907326 0.0883064</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= 14535 NPrTT= 72890 LenC2= 11197 LenP2D= 33944.</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= 258 RedAO= T EigKep= 8.55D-04 NBF= 258</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258</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= 237 237 238 238 239 MxSgAt= 41 MxSgA2= 41.</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">-1351.71943058778</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1350.60468839339</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.114742194394</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1351.80517989975</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.200491506362</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1351.93660632892</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.131426429170</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1352.47739770123</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.540791372309</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1352.52004678056</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.042649079332</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1352.53948364990</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.019436869339</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1352.55778960572</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.018305955824</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1352.55904733821</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001257732489</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1352.55928525944</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000237921236</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1352.55938745443</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000102194983</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1352.55939319386</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005739430</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1352.55962931648</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000236122624</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1352.55962975476</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000438275</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1352.55963024631</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000491551</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1352.55963142263</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001176319</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1352.55963190976</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000487139</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1352.55963194688</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000037116</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1352.55963194843</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001553</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1352.55963194861</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000176</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1352.55963194860</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000007</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1352.55963194864</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">-1352.55963195</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">22</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.346912782780e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.695232338957e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.234315754959e+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=      221848 IEndB=      221848 NGot=   402653184 MDV=   402514799</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402514799 LenY=   402447794</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=    41.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     42 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=11111111111111111111111111111111111111111</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= 402652512 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= 640000000 NMat= 126 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= 126 NMatS0= 126 NMatT0= 0 NMatD0= 126 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 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">123 vectors produced by pass 0 Test12= 1.45D-14 1.00D-09 XBig12= 4.17D+02 7.36D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 123 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">123 vectors produced by pass 1 Test12= 1.45D-14 1.00D-09 XBig12= 2.87D+02 2.88D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">123 vectors produced by pass 2 Test12= 1.45D-14 1.00D-09 XBig12= 6.76D-01 9.95D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">123 vectors produced by pass 3 Test12= 1.45D-14 1.00D-09 XBig12= 3.53D-04 1.54D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">86 vectors produced by pass 4 Test12= 1.45D-14 1.00D-09 XBig12= 5.42D-08 1.94D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">7 vectors produced by pass 5 Test12= 1.45D-14 1.00D-09 XBig12= 5.69D-12 2.00D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 1.45D-14 1.00D-09 XBig12= 1.50D-15 4.25D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 2.84D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 588 with 126 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 214.14 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">305.846 22.652 157.536 -2.299 6.207 179.025</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">428.103 33.423 298.924 -10.510 16.955 446.354</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">PT3851.700S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-03-28T19:31:51.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="83">-88.30657 -18.77779 -18.77728 -18.77465 -18.73232 -14.04959 -14.01778 -10.04395 -10.02988 -9.97651 -9.97605 -9.95675 -9.95267 -9.95238 -9.94356 -9.94340 -9.92730 -9.91962 -9.88867 -9.88845 -9.87892 -7.89890 -5.91878 -5.91680 -5.91595 -0.98910 -0.97871 -0.95632 -0.89091 -0.86042 -0.83880 -0.82483 -0.75451 -0.73371 -0.71815 -0.71192 -0.67514 -0.65564 -0.62520 -0.59653 -0.59153 -0.57141 -0.55557 -0.53991 -0.50927 -0.50573 -0.49975 -0.47721 -0.46206 -0.45514 -0.44442 -0.43385 -0.42551 -0.41671 -0.41660 -0.40800 -0.40295 -0.39871 -0.39395 -0.38260 -0.37581 -0.37144 -0.36959 -0.35680 -0.35348 -0.35072 -0.34341 -0.33831 -0.33183 -0.31603 -0.29738 -0.28119 -0.27896 -0.26798 -0.26698 -0.26549 -0.25625 -0.25316 -0.25090 -0.24826 -0.23933 -0.21713 -0.21078</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="175">-0.10309 -0.09546 -0.07846 -0.06330 -0.02728 -0.02600 -0.00771 0.01831 0.05765 0.06175 0.07753 0.08533 0.08761 0.09434 0.10227 0.10762 0.11002 0.11779 0.12345 0.12618 0.13090 0.13279 0.13724 0.13934 0.14599 0.15337 0.15638 0.15999 0.16236 0.17317 0.17441 0.17756 0.18791 0.19664 0.19937 0.20976 0.21312 0.21977 0.22222 0.22551 0.23615 0.24443 0.24866 0.25225 0.26624 0.26817 0.26997 0.27295 0.28197 0.28988 0.29427 0.29568 0.30250 0.30981 0.31562 0.32030 0.32358 0.33418 0.33707 0.34171 0.34533 0.35697 0.36177 0.36489 0.37319 0.37622 0.38002 0.38679 0.39279 0.39416 0.39708 0.40454 0.42214 0.42988 0.45409 0.45826 0.46931 0.47013 0.47763 0.47880 0.49120 0.50452 0.51993 0.54592 0.54832 0.56950 0.58423 0.59131 0.59717 0.61138 0.62286 0.63435 0.65733 0.66961 0.67963 0.69640 0.70511 0.71425 0.72651 0.72953 0.74216 0.77078 0.78061 0.79581 0.80310 0.82493 0.84346 0.85211 0.86444 0.87136 0.88159 0.88505 0.90495 0.92093 0.93075 0.93942 0.95804 0.96129 0.96816 0.98076 0.99258 0.99670 1.00416 1.00912 1.01821 1.05633 1.06026 1.06606 1.07174 1.09056 1.10769 1.12450 1.13810 1.15107 1.15998 1.17350 1.19475 1.21526 1.24085 1.24952 1.26830 1.31556 1.36662 1.39406 1.40739 1.42012 1.45536 1.52230 1.63809 1.70976 5.05740 5.13739 5.14801 7.37841 22.25747 22.36842 22.39070 22.49338 22.49455 22.53550 22.57345 22.58309 22.59011 22.62212 22.64553 22.66416 22.66682 22.74216 31.46063 31.48179 41.41291 41.43376 41.51343 41.55986 191.62385</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="41">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="41">S O O O O N N 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="41">0.875432 -0.522241 -0.553848 -0.275213 -0.269809 -0.369636 -0.425874 -0.333889 -0.670571 -0.041541 -0.388648 -0.348952 -0.255828 -0.255056 0.275951 0.448056 -0.686863 -0.360731 -0.359416 0.257361 -0.795783 0.221158 0.195338 0.290687 0.299972 0.208884 0.252682 0.207838 0.189756 0.290498 0.290595 0.366418 0.212373 0.215589 0.208228 0.248379 0.248641 0.397656 0.233926 0.233900 0.244582</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="21">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="21">S O O O O N N C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="21">0.875432 -0.522241 -0.553848 -0.275213 -0.269809 -0.003218 -0.028219 0.082607 -0.079913 -0.041541 0.072918 0.048643 0.034671 0.035538 0.275951 0.448056 -0.050673 -0.112351 -0.110775 0.257361 -0.083376</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">2.25374257e+00 2.38646835e+00 -7.70548178e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">3.05845504e+02 2.26524135e+01 1.57536349e+02 -2.29894065e+00 6.20673556e+00 1.79024592e+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">-30.6618 -25.1920 -7.0186 0.0009 0.0010 0.0011 0.5248 5.9457 13.4785</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="117">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="117">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="117">-30.6245 -20.0307 12.5123 28.9214 38.1105 40.2620 55.3128 67.6251 76.0069 101.1150 121.9647 129.4519 135.3087 172.3695 184.5074 216.3335 221.8185 227.6614 246.4788 272.8869 287.7729 296.1441 310.0348 343.1930 373.1670 378.7147 408.5141 417.1208 455.1212 468.4325 511.5913 525.4048 566.9471 592.5631 621.1500 646.4378 701.5878 705.3706 710.5248 735.0455 765.4683 768.6054 784.5006 798.5713 829.4216 843.3662 849.1237 852.2506 884.4910 913.4284 934.6261 953.3039 964.7379 974.6540 984.5310 990.2568 991.3725 993.4138 1049.9300 1051.6321 1052.1324 1110.0271 1118.1436 1123.6794 1136.5094 1143.5315 1184.8699 1203.2376 1211.9834 1218.2529 1228.2738 1256.8631 1265.5241 1287.6006 1296.6315 1313.2794 1345.6012 1363.8548 1379.2194 1381.3250 1387.4758 1391.1705 1401.0818 1453.0753 1459.6495 1469.8430 1472.1010 1474.1844 1474.2003 1475.3952 1486.0905 1503.7627 1523.6611 1593.2907 1594.5292 1601.7132 1681.9258 2963.1939 2972.6760 2976.3465 2982.2225 2999.0744 3009.8203 3042.9620 3051.5216 3065.1948 3069.7608 3072.3195 3075.3882 3095.3889 3138.5630 3139.5767 3158.3465 3158.8838 3162.3593 3196.3673 3382.8537</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="117">1.0160 4.3812 4.5770 4.8000 4.7044 4.4057 6.2998 1.6715 5.8868 4.4774 5.1337 4.2868 6.0194 3.8142 5.4356 3.1014 1.8171 2.4009 6.5515 4.9472 2.8190 4.3302 4.9294 4.7328 6.0610 3.5069 2.8773 6.0788 6.1681 3.9254 3.1434 3.3691 4.1580 5.9070 6.9593 4.9441 3.9182 3.4061 4.5845 1.2363 2.5849 1.7321 6.1458 1.8905 1.3456 2.3128 1.8615 1.4221 1.7512 1.1904 4.9860 2.1251 1.3069 1.9867 1.3757 1.8607 1.8794 5.3461 1.6236 2.4018 2.7889 2.7955 1.2994 2.1728 1.3600 1.9003 1.1474 2.5806 1.2617 2.9942 1.3335 3.0204 1.3029 1.1055 1.2648 1.2069 1.4420 1.3601 1.1029 5.8793 1.2120 2.9998 1.2179 1.1129 1.0802 1.1031 2.2992 1.0626 1.0682 1.0433 1.0792 1.9362 1.9533 5.9734 6.9419 3.7386 4.8874 1.0594 1.0375 1.0598 1.0393 1.0662 1.0954 1.1005 1.0580 1.0945 1.1006 1.0995 1.1022 1.1002 1.0885 1.0888 1.1069 1.0965 1.0974 1.0843 1.0813</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="117">0.0006 0.0010 0.0004 0.0024 0.0040 0.0042 0.0114 0.0045 0.0200 0.0270 0.0450 0.0423 0.0649 0.0668 0.1090 0.0855 0.0527 0.0733 0.2345 0.2171 0.1375 0.2238 0.2792 0.3284 0.4973 0.2963 0.2829 0.6232 0.7528 0.5075 0.4847 0.5480 0.7874 1.2220 1.5820 1.2173 1.1363 0.9985 1.3637 0.3936 0.8924 0.6029 2.2285 0.7103 0.5454 0.9692 0.7908 0.6086 0.8072 0.5852 2.5661 1.1379 0.7166 1.1119 0.7857 1.0751 1.0883 3.1085 1.0545 1.5650 1.8190 2.0295 0.9571 1.6164 1.0350 1.4641 0.9491 2.2013 1.0919 2.6182 1.1853 2.8112 1.2294 1.0799 1.2529 1.2264 1.5384 1.4906 1.2361 6.6095 1.3747 3.4206 1.4086 1.3845 1.3560 1.4041 2.9356 1.3605 1.3678 1.3381 1.4043 2.5797 2.6717 8.9343 10.3990 5.6510 8.1459 5.4804 5.4017 5.5315 5.4459 5.6500 5.8466 6.0041 5.8047 6.0585 6.1107 6.1148 6.1421 6.2108 6.3175 6.3234 6.5054 6.4467 6.4661 6.5269 7.2908</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="117">0.5499 0.4740 0.8835 0.4275 0.5576 0.2809 1.0696 0.0281 2.9923 4.5815 3.0124 0.4727 2.0824 4.5635 3.1241 4.5536 1.3842 1.8339 35.2330 4.8845 4.3568 0.8796 1.0523 21.0561 8.6916 1.0581 0.0231 0.4225 100.7741 2.4331 83.8744 29.3967 8.9634 32.0048 0.3365 2.1357 33.4952 0.2941 0.6628 16.1727 51.2963 117.0638 26.9835 5.0285 42.3450 5.8796 16.1067 4.6730 9.3508 56.5594 73.4125 35.0380 2.7900 9.5669 0.0923 1.2827 1.7439 3.8588 25.3396 26.7058 3.0880 6.3567 9.4517 2.0611 4.7825 4.6729 18.1306 80.0932 15.3782 14.1306 2.4162 268.2762 25.9351 0.3745 2.5647 17.5216 3.2001 7.4108 18.5424 0.2956 10.2684 10.9855 17.8716 38.9040 3.1816 18.2132 35.8100 5.6740 17.4494 9.6596 15.7064 514.3431 370.9172 11.7197 0.3380 97.5606 325.9460 22.3198 27.2622 60.5356 20.5228 35.5510 2.6245 48.4028 1.9612 18.3575 85.4409 39.4443 25.5601 13.2669 11.6979 4.0779 1.5507 0.8160 16.3117 429.0187 165.7126</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="41">16 8 8 8 8 7 7 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>
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            </propertyList>
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      </module>
   </module>
</module>
