<?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-KIMIK2097</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000117460</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">21-Aug-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="S"
                        id="a1"
                        x3="-4.8246"
                        y3="1.6395"
                        z3="-1.1873"/>
                  <atom elementType="S" id="a2" x3="4.8238" y3="1.6392" z3="1.1876"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-4.8713"
                        y3="2.7682"
                        z3="-0.0095"/>
                  <atom elementType="O" id="a4" x3="4.8705" y3="2.7683" z3="0.0101"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-4.4868"
                        y3="2.3208"
                        z3="-2.4245"/>
                  <atom elementType="O"
                        id="a6"
                        x3="-6.0179"
                        y3="0.8198"
                        z3="-1.0839"/>
                  <atom elementType="O" id="a7" x3="4.4859" y3="2.3202" z3="2.4249"/>
                  <atom elementType="O" id="a8" x3="6.0170" y3="0.8195" z3="1.0841"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.0004"
                        y3="-1.7933"
                        z3="-0.0004"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.2331"
                        y3="-0.9747"
                        z3="-0.2302"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.2450"
                        y3="-0.9662"
                        z3="0.2321"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.3552"
                        y3="-1.0660"
                        z3="0.6096"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.3543"
                        y3="-1.0660"
                        z3="-0.6100"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.4899"
                        y3="-0.2650"
                        z3="0.3382"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.4890"
                        y3="-0.2649"
                        z3="-0.3385"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.4689"
                        y3="0.6040"
                        z3="-0.7649"/>
                  <atom elementType="C"
                        id="a17"
                        x3="3.4681"
                        y3="0.6038"
                        z3="0.7649"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-1.2297"
                        y3="-0.1057"
                        z3="-1.3217"/>
                  <atom elementType="C"
                        id="a19"
                        x3="1.2287"
                        y3="-0.1060"
                        z3="1.3215"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-2.3454"
                        y3="0.6823"
                        z3="-1.5884"/>
                  <atom elementType="C"
                        id="a21"
                        x3="2.3445"
                        y3="0.6819"
                        z3="1.5884"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-2.3759"
                        y3="-1.9353"
                        z3="1.7125"/>
                  <atom elementType="C"
                        id="a23"
                        x3="2.3751"
                        y3="-1.9348"
                        z3="-1.7131"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-4.6120"
                        y3="-0.3567"
                        z3="1.1778"/>
                  <atom elementType="C"
                        id="a25"
                        x3="4.6111"
                        y3="-0.3564"
                        z3="-1.1781"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-3.4991"
                        y3="-2.0133"
                        z3="2.5363"/>
                  <atom elementType="C"
                        id="a27"
                        x3="3.4983"
                        y3="-2.0126"
                        z3="-2.5370"/>
                  <atom elementType="C"
                        id="a28"
                        x3="-4.6151"
                        y3="-1.2257"
                        z3="2.2694"/>
                  <atom elementType="C"
                        id="a29"
                        x3="4.6142"
                        y3="-1.2249"
                        z3="-2.2699"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-0.0477"
                        y3="-2.4787"
                        z3="0.8471"/>
                  <atom elementType="H"
                        id="a31"
                        x3="0.0532"
                        y3="-2.4812"
                        z3="-0.8451"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-0.3696"
                        y3="-0.0350"
                        z3="-1.9823"/>
                  <atom elementType="H"
                        id="a33"
                        x3="0.3677"
                        y3="-0.0376"
                        z3="1.9803"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-2.2988"
                        y3="1.3451"
                        z3="-2.4471"/>
                  <atom elementType="H"
                        id="a35"
                        x3="2.2979"
                        y3="1.3443"
                        z3="2.4473"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-1.5519"
                        y3="-2.5794"
                        z3="1.9928"/>
                  <atom elementType="H"
                        id="a37"
                        x3="1.5512"
                        y3="-2.5786"
                        z3="-1.9943"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-5.4985"
                        y3="0.2552"
                        z3="1.0692"/>
                  <atom elementType="H"
                        id="a39"
                        x3="5.4977"
                        y3="0.2555"
                        z3="-1.0693"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-3.5022"
                        y3="-2.6868"
                        z3="3.3886"/>
                  <atom elementType="H"
                        id="a41"
                        x3="3.5014"
                        y3="-2.6857"
                        z3="-3.3895"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-5.4845"
                        y3="-1.2796"
                        z3="2.9185"/>
                  <atom elementType="H"
                        id="a43"
                        x3="5.4836"
                        y3="-1.2786"
                        z3="-2.9190"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-4.0694"
                        y3="3.3374"
                        z3="0.0638"/>
                  <atom elementType="H"
                        id="a45"
                        x3="4.0686"
                        y3="3.3374"
                        z3="-0.0630"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a16" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a2 a17" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a3 a44" order="S"/>
                  <bond atomRefs2="a4 a45" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a30" order="S"/>
                  <bond atomRefs2="a9 a31" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a18" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a19" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a23" order="S"/>
                  <bond atomRefs2="a14 a24" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a25" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a32" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a33" order="S"/>
                  <bond atomRefs2="a20 a34" order="S"/>
                  <bond atomRefs2="a21 a35" order="S"/>
                  <bond atomRefs2="a22 a26" order="S"/>
                  <bond atomRefs2="a22 a36" order="S"/>
                  <bond atomRefs2="a23 a27" order="S"/>
                  <bond atomRefs2="a23 a37" order="S"/>
                  <bond atomRefs2="a24 a28" order="S"/>
                  <bond atomRefs2="a24 a38" order="S"/>
                  <bond atomRefs2="a25 a29" order="S"/>
                  <bond atomRefs2="a25 a39" order="S"/>
                  <bond atomRefs2="a26 a28" order="S"/>
                  <bond atomRefs2="a26 a40" order="S"/>
                  <bond atomRefs2="a27 a29" order="S"/>
                  <bond atomRefs2="a27 a41" order="S"/>
                  <bond atomRefs2="a28 a42" order="S"/>
                  <bond atomRefs2="a29 a43" order="S"/>
               </bondArray>
               <formula concise="C 21 H 16 O 6 S 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">412.3510999999997</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/C21H16O6S2/c22-28(23,24)20-11-9-14(16-5-1-3-7-18(16)20)13-15-10-12-21(29(25,26)27)19-8-4-2-6-17(15)19/h1-12,22,25H,13H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:26,27,28,29,22,23,24,25,18,19,20,21,9,10,11,12,13,14,15,16,17,3,5,6,4,7,8,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(14,15)(16,17)(18,19)(20,21)(22,25)(23,24,26,27)(28,29)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,23.1,24.1,26.1,27.1/rA:45SSOOO1O1O1O1CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s1;s2;s1;s1;s2;s2;;s9;s9;s10;s11;s12;s13;s1s14;s2s15;s10;s11;s16s18;s17s19;s12;s13;s14;s15;s22;s23;s24s26;s25s27;s9;s9;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s3;s4;/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-11899.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=000117460.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=8</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=21GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000117460</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="45">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="45">32 32 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="45">31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="45">0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="45">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="48">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="48">1 1 1 1 2 2 2 2 3 4 9 9 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 17 18 18 19 19 20 21 22 22 23 23 24 24 25 25 26 26 27 27 28 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="48">3 5 6 16 4 7 8 17 44 45 10 11 30 31 12 18 13 19 14 22 15 23 16 24 17 25 20 21 20 32 21 33 34 35 26 36 27 37 28 38 29 39 28 40 29 41 42 43</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="48">1.632 1.4522 1.4514 1.7574 1.632 1.4522 1.4513 1.7575 0.9861 0.986 1.4975 1.513 1.091 1.0907 1.4045 1.3952 1.3963 1.3882 1.4152 1.4045 1.4153 1.4043 1.4044 1.4044 1.4045 1.4044 1.3952 1.3953 1.3917 1.0868 1.3918 1.0863 1.0857 1.0857 1.3951 1.0828 1.3951 1.0828 1.3953 1.0826 1.3951 1.0827 1.3918 1.0863 1.3918 1.0862 1.0863 1.0863</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="48">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="80">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="80">3 3 3 5 5 6 4 4 4 7 7 8 1 2 10 10 10 11 11 30 9 9 12 9 9 13 10 10 14 11 11 15 12 12 16 13 13 17 1 1 14 2 2 15 10 10 20 11 11 21 16 16 18 17 17 19 12 12 26 13 13 27 14 14 28 15 15 29 22 22 28 23 23 29 24 24 26 25 25 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="80">1 1 1 1 1 1 2 2 2 2 2 2 3 4 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="80">5 6 16 6 16 16 7 8 17 8 17 17 44 45 11 30 31 30 31 31 12 18 18 13 19 19 14 22 22 15 23 23 16 24 24 17 25 25 14 20 20 15 21 21 20 32 32 21 33 33 18 34 34 19 35 35 26 36 36 27 37 37 28 38 38 29 39 39 28 40 40 29 41 41 26 42 42 27 43 43</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="80">107.2795 108.4005 104.8399 121.1241 107.5627 106.5194 107.2746 108.407 104.8408 121.1259 107.5606 106.5172 115.4415 115.4369 113.7242 115.2737 105.449 105.0551 115.0457 101.9769 122.0298 117.2925 120.6777 121.4797 116.723 121.7973 119.2818 121.4362 119.282 118.738 121.9869 119.275 119.2651 119.2751 121.4597 119.2673 119.2759 121.4568 122.8077 116.5038 120.6885 122.8116 116.5049 120.6835 120.042 121.1965 118.7591 119.4645 121.6191 118.9139 120.0448 122.3872 117.5679 120.0494 122.3885 117.5621 120.6758 124.0741 115.2499 120.6842 124.0965 115.2189 120.6739 123.8729 115.3835 120.6763 123.8726 115.3812 120.0464 120.0173 119.936 120.0396 120.0226 119.9374 120.0468 120.0105 119.9389 120.049 120.0114 119.936</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="80">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="118">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="118">5 6 16 3 3 5 5 6 6 7 8 17 4 4 7 7 8 8 11 11 30 30 31 31 10 10 30 30 31 31 9 9 18 18 9 9 12 12 9 9 19 19 9 9 13 13 10 10 22 22 10 10 14 14 11 11 23 23 11 11 15 15 12 12 24 24 12 12 16 16 13 13 25 25 13 13 17 17 1 1 14 14 2 2 15 15 10 10 32 32 11 11 33 33 12 12 36 36 13 13 37 37 14 14 38 38 15 15 39 39 22 22 40 40 23 23 41 41</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="118">1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="118">3 3 3 16 16 16 16 16 16 4 4 4 17 17 17 17 17 17 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 18 18 18 18 13 13 13 13 19 19 19 19 14 14 14 14 22 22 22 22 15 15 15 15 23 23 23 23 16 16 16 16 24 24 24 24 17 17 17 17 25 25 25 25 20 20 20 20 21 21 21 21 20 20 20 20 21 21 21 21 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 28 28 28 28 29 29 29 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="118">44 44 44 14 20 14 20 14 20 45 45 45 15 21 15 21 15 21 12 18 12 18 12 18 13 19 13 19 13 19 14 22 14 22 20 32 20 32 15 23 15 23 21 33 21 33 16 24 16 24 26 36 26 36 17 25 17 25 27 37 27 37 1 20 1 20 28 38 28 38 2 21 2 21 29 39 29 39 18 34 18 34 19 35 19 35 16 34 16 34 17 35 17 35 28 40 28 40 29 41 29 41 26 42 26 42 27 43 27 43 24 42 24 42 25 43 25 43</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="118">-52.5572 175.0681 61.606 69.9824 -110.0033 -176.0534 3.9608 -44.8011 135.2132 -52.5569 175.0651 61.6022 69.9802 -109.9989 -176.0617 3.9593 -44.8101 135.2109 -119.9845 60.0022 1.4315 -178.5817 113.0589 -66.9543 -120.0026 59.9965 113.046 -66.955 1.7684 -178.2325 -179.9912 -0.0181 0.0224 179.9956 -179.9911 0.5829 -0.0041 -179.4301 -179.9982 -0.0009 0.0028 -179.9998 -179.9948 0.5939 0.0042 -179.407 -0.0159 179.981 -179.9897 0.0073 -179.9988 0.2106 -0.0257 -179.8163 0.0072 179.9902 -179.9902 -0.0072 179.9887 0.2298 -0.0139 -179.7729 -179.9939 -0.0087 0.0092 179.9944 0.0048 176.8268 -179.9984 -3.1763 179.9974 -0.0245 0.0147 179.9929 0.0215 176.8382 -179.9959 -3.1791 -179.9866 0.0727 0.0273 -179.9134 -179.9888 0.0613 0.0317 -179.9182 -0.0208 179.9227 179.4191 -0.6374 -0.0214 179.931 179.4059 -0.6418 0.032 -179.7823 179.8402 0.0259 0.0211 -179.7783 179.8005 0.001 0.0013 179.2925 -177.0784 2.2128 -0.0145 179.2902 -177.0895 2.2153 -0.0196 -179.3113 179.7948 0.5031 -0.0068 -179.3121 179.7928 0.4875</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="118">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">256</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">270</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">45</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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= 23005 NPrTT= 117058 LenC2= 18161 LenP2D= 55287.</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= 338 RedAO= T EigKep= 2.10D-04 NBF= 338</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 338</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 19 out of a maximum of 256</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="129">0.00168 0.00418 0.00605 0.00874 0.00930 0.01540 0.01581 0.01677 0.01677 0.01941 0.01989 0.02009 0.02012 0.02030 0.02045 0.02061 0.02090 0.02091 0.02092 0.02099 0.02103 0.02114 0.02159 0.02163 0.02167 0.02168 0.02170 0.02171 0.02173 0.02179 0.02181 0.02195 0.02198 0.02214 0.02221 0.02345 0.05531 0.06475 0.09502 0.10064 0.10306 0.10917 0.12514 0.13117 0.13704 0.15612 0.15979 0.15988 0.16000 0.16000 0.16000 0.16001 0.16003 0.16008 0.16022 0.16055 0.16074 0.16158 0.16235 0.16392 0.17433 0.19754 0.19906 0.21269 0.22000 0.22011 0.22161 0.22520 0.22566 0.22650 0.23063 0.24503 0.24557 0.24704 0.24949 0.24973 0.25006 0.25142 0.25365 0.27522 0.28535 0.29433 0.29772 0.31226 0.32383 0.33264 0.34764 0.34931 0.35242 0.35244 0.35251 0.35274 0.35289 0.35312 0.35314 0.35352 0.35674 0.35747 0.35763 0.35945 0.38696 0.39874 0.41782 0.41920 0.42899 0.43390 0.43838 0.44389 0.44993 0.45438 0.45496 0.45563 0.45700 0.45767 0.45795 0.45849 0.46144 0.46336 0.46637 0.46694 0.47013 0.47686 0.49614 0.50224 0.51803 0.53263 0.73535 0.94963 0.95338</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-2.72780110D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00141172 0.00000068</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000033 0.00000009</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="246">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118</array>
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                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000255 0.000027 0.005002 0.001412</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">-2.984748e-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="48">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="48">1 1 1 1 2 2 2 2 3 4 9 9 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 17 18 18 19 19 20 21 22 22 23 23 24 24 25 25 26 26 27 27 28 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="48">3 5 6 16 4 7 8 17 44 45 10 11 30 31 12 18 13 19 14 22 15 23 16 24 17 25 20 21 20 32 21 33 34 35 26 36 27 37 28 38 29 39 28 40 29 41 42 43</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="48">1.8602 1.6179 1.6197 1.8842 1.8602 1.6179 1.6197 1.8842 1.0017 1.0017 1.5321 1.5321 1.1014 1.1014 1.4479 1.4017 1.4479 1.4017 1.4605 1.4366 1.4605 1.4366 1.4296 1.4337 1.4296 1.4337 1.3879 1.3879 1.4209 1.095 1.4209 1.0949 1.0945 1.0945 1.395 1.094 1.395 1.094 1.3944 1.093 1.3944 1.093 1.4276 1.095 1.4276 1.095 1.0948 1.0948</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="48">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0003|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0002|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="80">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="80">3 3 3 5 5 6 4 4 4 7 7 8 1 2 10 10 10 11 11 30 9 9 12 9 9 13 10 10 14 11 11 15 12 12 16 13 13 17 1 1 14 2 2 15 10 10 20 11 11 21 16 16 18 17 17 19 12 12 26 13 13 27 14 14 28 15 15 29 22 22 28 23 23 29 24 24 26 25 25 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="80">1 1 1 1 1 1 2 2 2 2 2 2 3 4 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="80">5 6 16 6 16 16 7 8 17 8 17 17 44 45 11 30 31 30 31 31 12 18 18 13 19 19 14 22 22 15 23 23 16 24 24 17 25 25 14 20 20 15 21 21 20 32 32 21 33 33 18 34 34 19 35 35 26 36 36 27 37 37 28 38 38 29 39 39 28 40 40 29 41 41 26 42 42 27 43 43</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="80">109.3896 107.5782 95.8444 118.9992 108.81 113.6582 109.3837 107.5826 95.8388 118.9966 108.8106 113.666 107.2808 107.284 112.2399 110.9254 108.4939 108.5155 110.9074 105.5596 122.3387 118.0078 119.6511 122.3253 118.0253 119.647 119.7397 122.7439 117.5152 119.7421 122.7445 117.5121 116.4046 119.7128 123.8826 116.4047 119.7124 123.8828 121.725 114.0275 124.2472 121.7332 114.024 124.2426 121.6846 119.6689 118.6441 121.6847 119.6795 118.6335 118.2671 120.3349 121.3963 118.2731 120.3347 121.3906 121.6236 119.7288 118.6464 121.6266 119.7304 118.6418 120.5472 119.4165 120.033 120.5488 119.4167 120.0312 120.2358 119.9934 119.7708 120.2359 119.9919 119.7722 120.3643 119.8447 119.7908 120.3631 119.8443 119.7924</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="80">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="117">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="117">5 6 16 3 3 5 5 6 6 7 8 17 4 4 7 7 8 8 11 11 30 30 31 31 10 10 30 30 31 31 9 9 18 18 9 9 12 12 9 9 19 19 9 9 13 13 10 10 22 22 10 10 14 14 11 11 23 23 11 11 15 15 12 12 24 24 12 12 16 16 13 13 25 25 13 13 17 17 1 1 14 14 2 2 15 15 10 10 32 32 11 11 33 33 12 12 36 36 13 13 37 37 14 14 38 38 15 15 39 39 22 22 40 40 23 23 41</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="117">1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="117">3 3 3 16 16 16 16 16 16 4 4 4 17 17 17 17 17 17 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 18 18 18 18 13 13 13 13 19 19 19 19 14 14 14 14 22 22 22 22 15 15 15 15 23 23 23 23 16 16 16 16 24 24 24 24 17 17 17 17 25 25 25 25 20 20 20 20 21 21 21 21 20 20 20 20 21 21 21 21 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 28 28 28 28 29 29 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="117">44 44 44 14 20 14 20 14 20 45 45 45 15 21 15 21 15 21 12 18 12 18 12 18 13 19 13 19 13 19 14 22 14 22 20 32 20 32 15 23 15 23 21 33 21 33 16 24 16 24 26 36 26 36 17 25 17 25 27 37 27 37 1 20 1 20 28 38 28 38 2 21 2 21 29 39 29 39 18 34 18 34 19 35 19 35 16 34 16 34 17 35 17 35 28 40 28 40 29 41 29 41 26 42 26 42 27 43 27 43 24 42 24 42 25 43 25</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="117">68.744 -61.8442 -178.9453 71.9962 -108.1761 -175.2098 4.6178 -40.1075 139.7202 68.7253 -61.8586 -178.9671 72.0492 -108.1024 -175.1654 4.683 -40.0589 139.7896 -107.2053 72.2187 14.373 -166.203 129.8859 -50.6901 -107.4429 71.9882 129.6103 -50.9586 14.0947 -166.4742 179.7459 0.1496 0.331 -179.2652 -179.5935 -0.16 -0.1534 179.28 179.7599 0.1884 0.3377 -179.2338 -179.6197 -0.1877 -0.1728 179.2591 0.0791 -179.9951 179.6962 -0.378 179.8444 -0.5602 0.2397 179.8351 0.0888 -179.9784 179.6824 -0.3848 179.822 -0.5762 0.2415 179.8433 179.0883 -0.7213 -0.834 179.3564 0.3541 -178.9853 -179.726 0.9346 179.0965 -0.7361 -0.8333 179.3342 0.3602 -178.9763 -179.7123 0.9513 -178.9129 0.6353 0.9097 -179.5421 -178.9312 0.6195 0.9129 -179.5364 -0.4452 -179.9884 -179.8843 0.5725 -0.4306 -179.9763 -179.8683 0.586 -0.0675 179.8684 -179.6672 0.2687 -0.0637 179.871 -179.6696 0.2651 -0.1765 179.9577 179.1588 -0.707 -0.1769 179.9538 179.1555 -0.7138 0.0304 179.8963 -179.9056 -0.0397 0.0257 179.8951 -179.9091</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="117">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="-4.8246"
                                 y3="1.6395"
                                 z3="-1.1873">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S" id="a2" x3="4.8238" y3="1.6392" z3="1.1876">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-4.8713"
                                 y3="2.7682"
                                 z3="-0.0095">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a4" x3="4.8705" y3="2.7683" z3="0.0101">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-4.4868"
                                 y3="2.3208"
                                 z3="-2.4245">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-6.0179"
                                 y3="0.8198"
                                 z3="-1.0839">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a7" x3="4.4859" y3="2.3202" z3="2.4249">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a8" x3="6.0170" y3="0.8195" z3="1.0841">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.0004"
                                 y3="-1.7933"
                                 z3="-0.0004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.2331"
                                 y3="-0.9747"
                                 z3="-0.2302">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.2450"
                                 y3="-0.9662"
                                 z3="0.2321">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.3552"
                                 y3="-1.0660"
                                 z3="0.6096">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.3543"
                                 y3="-1.0660"
                                 z3="-0.6100">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.4899"
                                 y3="-0.2650"
                                 z3="0.3382">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.4890"
                                 y3="-0.2649"
                                 z3="-0.3385">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.4689"
                                 y3="0.6040"
                                 z3="-0.7649">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.4681"
                                 y3="0.6038"
                                 z3="0.7649">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-1.2297"
                                 y3="-0.1057"
                                 z3="-1.3217">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="1.2287"
                                 y3="-0.1060"
                                 z3="1.3215">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-2.3454"
                                 y3="0.6823"
                                 z3="-1.5884">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="2.3445"
                                 y3="0.6819"
                                 z3="1.5884">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-2.3759"
                                 y3="-1.9353"
                                 z3="1.7125">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="2.3751"
                                 y3="-1.9348"
                                 z3="-1.7131">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-4.6120"
                                 y3="-0.3567"
                                 z3="1.1778">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="4.6111"
                                 y3="-0.3564"
                                 z3="-1.1781">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-3.4991"
                                 y3="-2.0133"
                                 z3="2.5363">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="3.4983"
                                 y3="-2.0126"
                                 z3="-2.5370">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-4.6151"
                                 y3="-1.2257"
                                 z3="2.2694">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="4.6142"
                                 y3="-1.2249"
                                 z3="-2.2699">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-0.0477"
                                 y3="-2.4787"
                                 z3="0.8471">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="0.0532"
                                 y3="-2.4812"
                                 z3="-0.8451">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-0.3696"
                                 y3="-0.0350"
                                 z3="-1.9823">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="0.3677"
                                 y3="-0.0376"
                                 z3="1.9803">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-2.2988"
                                 y3="1.3451"
                                 z3="-2.4471">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="2.2979"
                                 y3="1.3443"
                                 z3="2.4473">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-1.5519"
                                 y3="-2.5794"
                                 z3="1.9928">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="1.5512"
                                 y3="-2.5786"
                                 z3="-1.9943">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-5.4985"
                                 y3="0.2552"
                                 z3="1.0692">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="5.4977"
                                 y3="0.2555"
                                 z3="-1.0693">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-3.5022"
                                 y3="-2.6868"
                                 z3="3.3886">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="3.5014"
                                 y3="-2.6857"
                                 z3="-3.3895">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-5.4845"
                                 y3="-1.2796"
                                 z3="2.9185">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="5.4836"
                                 y3="-1.2786"
                                 z3="-2.9190">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-4.0694"
                                 y3="3.3374"
                                 z3="0.0638">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="4.0686"
                                 y3="3.3374"
                                 z3="-0.0630">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a16" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a2 a17" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a44" order="S"/>
                           <bond atomRefs2="a4 a45" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a30" order="S"/>
                           <bond atomRefs2="a9 a31" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a19" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a23" order="S"/>
                           <bond atomRefs2="a14 a24" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a32" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a33" order="S"/>
                           <bond atomRefs2="a20 a34" order="S"/>
                           <bond atomRefs2="a21 a35" order="S"/>
                           <bond atomRefs2="a22 a26" order="S"/>
                           <bond atomRefs2="a22 a36" order="S"/>
                           <bond atomRefs2="a23 a27" order="S"/>
                           <bond atomRefs2="a23 a37" order="S"/>
                           <bond atomRefs2="a24 a28" order="S"/>
                           <bond atomRefs2="a24 a38" order="S"/>
                           <bond atomRefs2="a25 a29" order="S"/>
                           <bond atomRefs2="a25 a39" order="S"/>
                           <bond atomRefs2="a26 a28" order="S"/>
                           <bond atomRefs2="a26 a40" order="S"/>
                           <bond atomRefs2="a27 a29" order="S"/>
                           <bond atomRefs2="a27 a41" order="S"/>
                           <bond atomRefs2="a28 a42" order="S"/>
                           <bond atomRefs2="a29 a43" order="S"/>
                        </bondArray>
                        <formula concise="C 21 H 16 O 6 S 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">412.3510999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C21H16O6S2/c22-28(23,24)20-11-9-14(16-5-1-3-7-18(16)20)13-15-10-12-21(29(25,26)27)19-8-4-2-6-17(15)19/h1-12,22,25H,13H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:26,27,28,29,22,23,24,25,18,19,20,21,9,10,11,12,13,14,15,16,17,3,5,6,4,7,8,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(14,15)(16,17)(18,19)(20,21)(22,25)(23,24,26,27)(28,29)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,23.1,24.1,26.1,27.1/rA:45SSOOO1O1O1O1CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s1;s2;s1;s1;s2;s2;;s9;s9;s10;s11;s12;s13;s1s14;s2s15;s10;s11;s16s18;s17s19;s12;s13;s14;s15;s22;s23;s24s26;s25s27;s9;s9;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="1035">0.000000 9.936386 0.000000 1.631980 9.833751 0.000000 9.833764 1.632040 9.741820 0.000000 1.452220 10.009951 2.486007 9.679184 0.000000 1.451401 11.107366 2.503056 11.115338 2.528730 0.000000 10.009833 1.452188 9.679060 2.485955 10.199315 11.175540 0.000000 11.107293 1.451326 11.115236 2.503150 11.175598 12.228616 2.528658 0.000000 6.038688 6.038734 6.673307 6.673378 6.552089 6.649253 6.552087 6.649208 0.000000 4.544112 6.747493 5.224415 7.163918 5.124630 5.181056 7.114273 7.583567 1.497486 0.000000 6.756065 4.528675 7.170303 5.209609 7.121476 7.594167 5.110013 5.165909 1.513001 2.520868 0.000000 4.080014 7.693519 4.627649 8.201951 5.021941 4.454162 7.846166 8.594998 2.538927 1.404531 3.621313 0.000000 7.693478 4.080184 8.201889 4.627920 7.846239 8.595031 5.022020 4.454263 2.538738 3.608604 1.396295 4.864855 0.000000 2.781312 8.571176 3.351039 8.899710 3.913142 3.096763 8.640079 9.597586 3.824521 2.433084 4.787715 1.415204 5.974559 0.000000 8.571064 2.781415 8.899582 3.351174 8.640059 9.597570 3.913174 3.096853 3.824426 4.776377 2.419285 5.974557 1.415280 7.011631 0.000000 1.757443 8.582119 2.687214 8.650457 2.595726 2.577932 8.740653 9.666827 4.285090 2.788727 5.067582 2.432792 6.059914 1.404433 7.024897 0.000000 8.582111 1.757456 8.650429 2.687287 8.740755 9.666898 2.595678 2.577849 4.285121 5.057981 2.773256 6.059965 2.432927 7.025002 1.404481 7.103679 0.000000 3.998386 6.781307 4.821039 6.873573 4.208654 4.882618 7.251902 7.691458 2.470831 1.395186 3.046128 2.432868 3.778062 2.808763 4.822671 2.414066 5.189086 0.000000 6.781098 3.998549 6.873324 4.821211 7.251815 7.691311 4.208716 4.882697 2.470848 3.036918 1.388165 3.777928 2.432955 4.822587 2.808880 5.188893 2.414235 3.609742 0.000000 2.687665 7.747210 3.636492 7.679571 2.823002 3.709539 8.090485 8.780137 3.761564 2.414036 4.350028 2.808532 5.108914 2.432909 6.041495 1.395183 6.272238 1.391711 4.675802 0.000000 7.747096 2.687749 7.679434 3.636588 8.090489 8.780088 2.823004 3.709516 3.761576 4.341757 2.400976 5.108853 2.808596 6.041510 2.432952 6.272138 1.395252 4.675885 1.391773 5.664558 0.000000 5.213844 8.055324 5.596000 8.805245 6.299608 5.354866 8.105621 8.855765 2.932097 2.450067 4.030094 1.404457 5.340831 2.433023 6.433808 3.712170 6.441841 3.723920 4.061079 4.212921 5.398825 0.000000 8.055294 5.213796 8.805156 5.596033 8.105670 8.855855 6.299488 5.354805 2.931956 4.017448 2.449309 5.340926 1.404306 6.433839 2.432872 6.441811 3.712091 4.061205 3.723915 5.398878 4.212832 5.857195 0.000000 3.102211 9.644586 3.352897 10.052211 4.490128 2.911356 9.565189 10.694291 4.971803 3.712325 5.964083 2.432921 7.226941 1.404438 8.242196 2.450246 8.147457 4.213129 5.847844 3.724092 7.045578 2.788911 7.724459 0.000000 9.644487 3.102289 10.052097 3.353037 9.565182 10.694296 4.490153 2.911502 4.971679 5.952771 3.700155 7.226945 2.432985 8.242191 1.404425 8.147362 2.450241 5.847941 4.213233 7.045576 3.724119 7.724420 2.788775 9.519235 0.000000 5.381923 9.188602 5.588092 9.964717 6.661044 5.241818 9.085805 10.034431 4.327141 3.723838 5.377010 2.432706 6.712591 2.808608 7.755960 4.212967 7.650421 4.865519 5.240766 5.060675 6.504635 1.395102 7.250503 2.414206 9.072895 0.000000 9.188590 5.381936 9.964663 5.588171 9.085859 10.034543 6.661003 5.241851 4.327047 5.365138 3.720246 6.712720 2.432718 7.756018 2.808548 7.650412 4.212957 5.240916 4.865617 6.504703 5.060683 7.250548 1.395150 9.072966 2.414111 8.643031 0.000000 4.494668 9.923244 4.605460 10.537224 5.884456 4.170916 9.768612 10.891709 5.173936 4.212947 6.209565 2.808485 7.542479 2.432808 8.567422 3.724051 8.423106 5.060764 6.025134 4.865658 7.248361 2.414060 8.076263 1.395264 9.887553 1.391763 9.462978 0.000000 9.923092 4.494586 10.537028 4.605403 9.768526 10.891692 5.884330 4.170939 5.173803 6.197894 4.204574 7.542500 2.808499 8.567382 2.432690 8.422969 3.723936 6.025185 5.060800 7.248302 4.865584 8.076241 2.414033 9.887526 1.395109 9.462916 1.391778 10.285194 0.000000 6.627000 6.387844 7.178498 7.240184 7.310552 7.088875 6.787667 6.907596 1.090993 2.197217 2.082536 2.716005 3.144593 4.124098 4.337604 4.879159 4.676474 3.425193 2.735682 4.604672 4.032560 2.542581 3.566569 5.044312 5.505453 3.870679 4.923769 4.945108 5.746391 0.000000 6.394545 6.623307 7.246042 7.176001 6.794506 6.914614 7.307200 7.084020 1.090687 2.074177 2.208160 3.149497 2.711664 4.343420 4.119873 4.682956 4.875538 2.741529 3.423088 4.038999 4.601867 3.569293 2.538345 5.510872 5.039853 4.926625 3.866630 5.750601 4.940756 1.695207 0.000000 4.825246 6.310516 5.658195 6.267918 4.764102 5.782828 6.967515 7.135940 2.675043 2.167608 2.894414 3.423962 3.219596 3.895368 4.200444 3.390582 4.762679 1.086813 3.670790 2.138565 4.542046 4.613884 3.348893 5.299781 5.055434 5.841677 4.379411 6.125275 5.131943 3.752438 2.730545 0.000000 6.309226 4.826682 6.267291 5.659503 6.966382 7.134448 4.766179 5.783804 2.672294 2.885659 2.165215 3.217236 3.422549 4.198724 3.894998 4.761016 3.391323 3.668723 1.086286 4.540351 2.139861 3.346688 4.611966 5.054032 5.299393 4.377747 5.840144 5.130639 6.124267 2.723173 3.748730 4.030610 0.000000 2.837857 8.001810 3.819013 7.711173 2.395797 3.995743 8.409480 9.049760 4.595491 3.381100 5.007868 3.893584 5.553348 3.430603 6.366861 2.179027 6.642560 2.124693 5.362023 1.085744 6.187514 5.298041 5.756895 4.624599 7.228567 6.128119 6.699895 5.849755 7.377389 5.526360 4.768530 2.417132 5.350136 0.000000 8.001716 2.837954 7.711082 3.819161 8.409527 9.049696 2.395877 3.995677 4.595427 5.001473 3.369587 5.553200 3.893560 6.366850 3.430587 6.642459 2.179031 5.362073 2.124614 6.187516 1.085659 5.756745 5.297866 7.228537 4.624586 6.699747 6.128049 7.377406 5.849616 4.762122 5.523860 5.351577 2.419382 6.714522 0.000000 6.214718 7.687294 6.604881 8.589308 7.220674 6.400453 7.787671 8.346646 2.645364 2.760149 3.677653 2.202025 4.931870 3.442382 6.016855 4.627508 6.069671 4.148363 3.781546 4.908495 5.097210 1.082778 5.437879 3.868958 7.278661 2.099393 6.807707 3.360388 7.617485 1.893512 3.261850 4.865514 3.185242 5.972627 5.515700 0.000000 7.687291 6.214840 8.589308 6.604901 7.787595 8.346809 7.220806 6.400547 2.645713 3.665634 2.765945 4.932364 2.202093 6.017141 3.442376 6.069742 4.627673 3.781670 4.148769 5.097226 4.908760 5.438411 1.082757 7.279017 3.868765 6.808188 2.099066 7.617922 3.360123 3.261904 1.890543 3.187400 4.863620 5.515700 5.972815 5.052346 0.000000 2.731706 10.415342 2.805734 10.721638 4.182844 2.285692 10.285446 11.529328 5.964017 4.625444 6.904154 3.440514 8.138289 2.199873 9.111931 2.757691 8.978532 4.906048 6.741613 4.145756 7.871740 3.868172 8.633126 1.082635 10.374412 3.360963 9.954396 2.100938 10.752069 6.102029 6.478719 5.975072 5.943748 4.877533 7.991818 4.946074 8.192297 0.000000 10.415338 2.731733 10.721614 2.805824 10.285537 11.529427 4.182841 2.285804 5.963995 6.893559 4.612120 8.138372 3.440680 9.112021 2.199946 8.978531 2.757694 6.741816 4.906217 7.871838 4.145824 8.633168 3.868142 10.374501 1.082737 9.954407 3.360955 10.752190 2.100856 6.473013 6.097735 5.945012 5.975188 7.991932 4.877569 8.192068 4.945969 11.202214 0.000000 6.434631 9.637476 6.571038 10.548672 7.735478 6.215163 9.476735 10.402886 4.954419 4.601719 5.954819 3.415471 7.274228 3.894895 8.284549 5.299249 8.142293 5.832089 5.771901 6.120421 6.983750 2.154673 7.818920 3.398332 9.597455 1.086291 9.196428 2.150806 10.001586 4.293728 5.532392 6.759570 4.896703 7.194427 7.125796 2.400721 7.384048 4.245020 10.465572 0.000000 9.637392 6.434543 10.548532 6.570984 9.476688 10.402951 7.735342 6.215124 4.954289 5.943415 4.600436 7.274338 3.415390 8.284553 3.894744 8.142219 5.299147 5.771958 5.832113 6.983728 6.120346 7.818962 2.154697 9.597486 3.398141 9.196425 1.086200 10.001616 2.150759 5.530618 4.290207 4.898067 6.757756 7.125853 7.194272 7.383515 2.400278 10.465520 4.244903 9.746438 0.000000 5.080768 10.852486 5.033278 11.492185 6.519658 4.550956 10.611837 11.834515 6.233716 5.299215 7.252664 3.894761 8.598995 3.415522 9.600071 4.601959 9.398629 6.120511 6.999629 5.832251 8.179847 3.398201 9.146273 2.154771 10.934147 2.150862 10.535201 1.086321 11.353688 5.940314 6.802547 7.192293 6.055661 6.769594 8.226338 4.244024 8.678945 2.403272 11.784218 2.476029 11.068621 0.000000 10.852331 5.080655 11.491986 5.033182 10.611743 11.834499 6.519512 4.550972 6.233570 7.241275 5.290818 8.599012 3.894765 9.600023 3.415406 9.398488 4.601825 6.999676 6.120540 8.179784 5.832166 9.146244 3.398171 10.934112 2.154633 10.535131 2.150836 11.353679 1.086311 6.798458 5.936038 6.056723 7.191360 8.226314 6.769451 8.678486 4.243682 11.784091 2.403134 11.068579 2.475968 12.424799 0.000000 2.240188 9.123366 0.986106 8.958157 2.720172 3.384107 8.933233 10.445875 6.548661 5.169646 6.840478 4.756712 7.817152 3.659016 8.382590 2.918702 8.048479 4.673162 6.442723 3.570924 7.107334 5.778193 8.513815 3.896381 9.515122 5.921865 9.625837 5.097484 10.082938 7.114397 7.188744 5.408154 5.895036 3.661817 7.084916 6.713223 8.415817 3.543037 10.114911 6.904129 10.272294 5.609680 11.021087 0.000000 9.123372 2.240136 8.958162 0.986033 8.933366 10.445958 2.720015 3.384069 6.548646 6.835948 5.155655 7.817130 4.756886 8.382671 3.659016 8.048481 2.918662 6.442922 4.673208 7.107447 3.570899 8.513833 5.778137 9.515187 3.896397 9.625821 5.921859 10.083086 5.097320 7.183260 7.112751 5.895287 5.409470 7.084982 3.661889 8.415750 6.713142 10.114902 3.543032 10.272368 6.903988 11.021241 5.609493 8.138988 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2696091 0.0672608 0.0662998</array>
                  </module>
               </module>
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                  <module cmlx:templateRef="l601.grossorbpop">
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                  </module>
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-0.0407 -42.5935 0.0363</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-54.7468 33.6344 21.1125 -0.0407 -42.5935 0.0363</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">0.9838 -59.5916 -0.1076 0.2146 -160.8493 -0.1504 0.2790 -96.3686 -0.0599 -21.4083</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-19683.1101 -2486.4004 -2509.3006 0.0042 -1521.1541 -0.1310 0.3608 -558.5922 0.3589 -3403.2961 -3277.2401 -883.0759 0.5265 -272.5299 -0.2749</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="-4.880698"
                                 y3="1.472586"
                                 z3="-1.518151">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="4.873045"
                                 y3="1.494047"
                                 z3="1.51235">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-4.525599"
                                 y3="2.88784"
                                 z3="-0.364392">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="4.515221"
                                 y3="2.9026"
                                 z3="0.351271">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-4.591765"
                                 y3="1.935741"
                                 z3="-3.041206">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-6.342822"
                                 y3="0.887604"
                                 z3="-1.139254">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="4.58033"
                                 y3="1.963755"
                                 z3="3.032663">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a8"
                                 x3="6.337611"
                                 y3="0.911856"
                                 z3="1.138607">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.0024"
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                                 z3="0.001838">
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                           <atom elementType="C"
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                                 x3="-1.239286"
                                 y3="-1.220154"
                                 z3="-0.281647">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           <atom elementType="C"
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                                 x3="1.241085"
                                 y3="-1.215009"
                                 z3="0.283324">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.322684"
                                 y3="-1.089631"
                                 z3="0.670002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                                 y3="0.293793"
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                                 id="a24"
                                 x3="-4.550336"
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                                 id="a25"
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                                 id="a28"
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                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a16" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a2 a17" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a3 a44" order="S"/>
                           <bond atomRefs2="a4 a45" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a30" order="S"/>
                           <bond atomRefs2="a9 a31" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a19" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a23" order="S"/>
                           <bond atomRefs2="a14 a24" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a32" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a33" order="S"/>
                           <bond atomRefs2="a20 a34" order="S"/>
                           <bond atomRefs2="a21 a35" order="S"/>
                           <bond atomRefs2="a22 a26" order="S"/>
                           <bond atomRefs2="a22 a36" order="S"/>
                           <bond atomRefs2="a23 a27" order="S"/>
                           <bond atomRefs2="a23 a37" order="S"/>
                           <bond atomRefs2="a24 a28" order="S"/>
                           <bond atomRefs2="a24 a38" order="S"/>
                           <bond atomRefs2="a25 a29" order="S"/>
                           <bond atomRefs2="a25 a39" order="S"/>
                           <bond atomRefs2="a26 a28" order="S"/>
                           <bond atomRefs2="a26 a40" order="S"/>
                           <bond atomRefs2="a27 a29" order="S"/>
                           <bond atomRefs2="a27 a41" order="S"/>
                           <bond atomRefs2="a28 a42" order="S"/>
                           <bond atomRefs2="a29 a43" order="S"/>
                        </bondArray>
                        <formula concise="C 21 H 16 O 6 S 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">412.3510999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C21H16O6S2/c22-28(23,24)20-11-9-14(16-5-1-3-7-18(16)20)13-15-10-12-21(29(25,26)27)19-8-4-2-6-17(15)19/h1-12,22,25H,13H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:26,27,28,29,22,23,24,25,18,19,20,21,9,10,11,12,13,14,15,16,17,3,5,6,4,7,8,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(14,15)(16,17)(18,19)(20,21)(22,25)(23,24,26,27)(28,29)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,23.1,24.1,26.1,27.1/rA:45SSOOO1O1O1O1CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s1;s2;s1;s1;s2;s2;;s9;s9;s10;s11;s12;s13;s1s14;s2s15;s10;s11;s16s18;s17s19;s12;s13;s14;s15;s22;s23;s24s26;s25s27;s9;s9;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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1.427585 10.306046 0.000000 6.754861 6.611650 7.222304 7.347181 7.528222 7.437085 7.023638 7.462132 1.101409 2.183033 2.152275 2.721457 3.357433 4.170185 4.573417 4.880159 4.790330 3.426087 2.729113 4.636358 4.097532 2.606594 3.879224 5.119529 5.804929 3.940108 5.252102 5.029386 6.079955 0.000000 6.610850 6.754635 7.346466 7.220765 7.022223 7.461747 7.528272 7.437517 1.101370 2.151904 2.182839 3.358607 2.720389 4.573990 4.169375 4.789646 4.879890 2.726639 3.426524 4.095661 4.636498 3.881620 2.604809 5.806158 5.118381 5.254664 3.938337 6.081985 5.027884 1.754110 0.000000 4.926125 6.864569 5.672394 6.638138 4.914181 6.150346 7.742882 7.756714 2.693208 2.164070 3.095396 3.458082 3.241640 3.961095 4.399768 3.397500 5.145588 1.094959 4.131898 2.170131 5.072658 4.689929 3.032350 5.394713 5.145648 5.916391 4.031239 6.210445 4.994683 3.748611 2.594164 0.000000 6.857833 4.925900 6.631286 5.670929 7.737229 7.749160 4.913877 6.150866 2.693818 3.092060 2.164170 3.234693 3.458129 4.392047 3.961090 5.139218 3.397444 4.129661 1.094929 5.068621 2.169980 3.024779 4.690024 5.136882 5.394709 4.022866 5.916471 4.985663 6.210492 2.598529 3.749747 4.541159 0.000000 2.816991 8.540662 3.812545 7.941720 2.420729 4.221047 9.221455 9.645259 4.715003 3.458685 5.228883 3.959188 5.576480 3.472447 6.518839 2.158384 7.009118 2.199350 5.876473 1.094487 6.754314 5.394853 5.493814 4.684648 7.239723 6.209772 6.322292 5.911283 7.152415 5.592732 4.826386 2.516113 5.990637 0.000000 8.535778 2.816890 7.935994 3.811209 9.218332 9.639149 2.420718 4.221541 4.715238 5.227007 3.458653 5.570671 3.959129 6.512213 3.472417 7.004651 2.158385 5.876834 2.199282 6.753006 1.094490 5.486009 5.394773 7.230918 4.684652 6.312408 6.209724 7.142172 5.911278 4.828833 5.593059 5.993943 2.515818 7.454677 0.000000 6.364273 7.465227 6.617174 8.198936 7.492336 6.764445 7.489094 8.541775 2.688376 2.775194 3.534091 2.195273 4.946390 3.476190 5.968714 4.646488 5.800041 4.166331 3.411045 4.955564 4.727679 1.093988 5.674701 3.928597 7.327448 2.146170 7.060609 3.431042 7.788447 1.923939 3.516912 4.882919 2.625983 6.037758 5.098801 0.000000 7.471688 6.364371 8.204346 6.617491 7.496461 8.548071 7.492327 6.764693 2.688117 3.537440 2.775235 4.949586 2.195266 5.973187 3.476191 5.805720 4.646518 3.416413 4.166368 4.733872 4.955524 5.676254 1.093976 7.331621 3.928548 7.062402 2.146112 7.791473 3.430989 3.514071 1.921805 2.631463 4.883120 5.105645 6.037714 5.340862 0.000000 2.786413 10.354209 2.921573 10.248694 4.401370 2.391558 10.306384 11.766173 6.080806 4.700269 6.914142 3.491489 8.083422 2.188506 9.033582 2.777564 8.874444 4.939395 6.815784 4.162638 7.876421 3.927876 8.588653 1.093007 10.255278 3.440321 9.838099 2.159805 10.610590 6.164294 6.723592 6.015661 6.115626 4.850928 8.079438 5.021450 8.148017 0.000000 10.359407 2.786683 10.252548 2.923394 10.314248 11.770420 4.401565 2.391041 6.080817 6.916081 4.700371 8.082963 3.491531 9.034383 2.188509 8.878277 2.777579 6.821753 4.939447 7.882896 4.162646 8.585166 3.927838 10.254498 1.093005 9.833622 3.440284 10.607455 2.159783 6.722644 6.163274 6.124432 6.015642 8.088380 4.850980 8.143228 5.021398 11.034158 0.000000 6.609152 9.260261 6.623908 9.941930 8.060999 6.525019 8.940878 10.486087 5.072391 4.691074 5.854411 3.461543 7.297693 3.939729 8.200556 5.367806 7.796404 5.910735 5.423479 6.214885 6.539463 2.161532 8.086006 3.435122 9.604765 1.094996 9.474386 2.188473 10.162453 4.381455 5.881497 6.842615 4.400842 7.287112 6.577393 2.466872 7.731485 4.337889 10.343197 0.000000 9.269786 6.609328 9.949762 6.624860 8.952502 10.495471 8.061062 6.525103 5.072080 5.858033 4.691086 7.301057 3.461543 8.205979 3.939731 7.804062 5.367811 5.430280 5.910720 6.548114 6.214810 8.087043 2.161517 9.609756 3.435110 9.475658 1.094994 10.165591 2.188477 5.878473 4.379511 4.408437 6.842690 6.587957 7.287051 7.730510 2.466766 10.349305 4.337868 10.144078 0.000000 5.228154 10.563027 5.123010 10.855536 6.830189 4.749473 10.249633 11.950450 6.378189 5.409584 7.212065 3.961896 8.591119 3.448095 9.505531 4.681036 9.133875 6.207840 6.846748 5.922658 7.916048 3.434498 9.290212 2.159290 10.869148 2.188539 10.649192 1.094812 11.375989 6.033961 7.149292 7.286972 5.886429 6.835452 7.933200 4.325520 8.879805 2.486348 11.612534 2.515238 11.259284 0.000000 10.571714 5.228377 10.862551 5.124538 10.261106 11.958604 6.830329 4.749247 6.378055 7.215177 5.409673 8.592907 3.961950 9.509257 3.448109 9.140541 4.681043 6.853833 6.207874 7.924634 5.922625 9.289092 3.434504 10.871856 2.159286 10.647727 2.188547 11.376364 1.094814 7.147109 6.032417 5.895519 7.287011 7.944379 6.835449 8.876817 4.325473 11.616370 2.486310 11.256206 2.515276 12.448787 0.000000 2.360239 10.511840 1.001735 9.803135 3.073750 2.985203 10.556504 11.983815 7.721304 6.248937 8.094316 5.632277 8.881303 4.311676 9.513442 3.678859 9.358501 5.775020 7.979910 4.536136 8.647012 6.557296 9.350434 4.189166 10.484923 6.459397 10.312854 5.375810 10.847496 8.217233 8.321414 6.568600 7.596586 4.531956 8.811960 7.567384 9.136492 3.479440 11.097624 7.408403 10.811853 5.682389 11.697588 0.000000 10.512750 2.360274 9.802640 1.001737 10.559912 11.983732 3.073521 2.985444 7.721120 8.094509 6.248679 8.878373 5.632641 9.510782 4.312292 9.358709 3.678766 7.983621 5.774097 8.650394 4.535206 9.344934 6.557910 10.480161 4.190615 10.305635 6.460501 10.840664 5.377346 8.322161 8.215784 7.603448 6.567059 8.817675 4.530568 9.130756 7.567819 11.093108 3.481460 10.803272 7.409600 11.689689 5.684253 10.487524 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2463837 0.0665296 0.0641317</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= 312 313 313 313 314 MxSgAt= 45 MxSgA2= 45.</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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= 23005 NPrTT= 117058 LenC2= 17986 LenP2D= 54269.</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= 338 RedAO= T EigKep= 2.15D-04 NBF= 338</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 338</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= 308 308 308 309 309 MxSgAt= 45 MxSgA2= 45.</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">-2054.02429618151</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2053.92760059124</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.096695590275</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2054.70574676494</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.778146173701</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2054.89495000637</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.189203241434</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2055.05556689919</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.160616892814</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2055.06806912435</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.012502225165</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2055.07087429645</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002805172096</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2055.07122924092</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000354944471</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2055.07126535004</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000036109115</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2055.07126698947</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001639432</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2055.07123379112</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000033198342</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2055.07123399747</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000206347</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2055.07123415568</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000158206</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2055.07123473571</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000580029</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2055.07123480269</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000066986</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2055.07123480451</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001821</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2055.07123480500</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000487</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2055.07123480505</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000053</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2055.07123480495</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000101</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">-2055.07123480</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">2.051310141812e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.088473420160e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.750136049839e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=1661003030.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      366104 IEndB=      366104 NGot=  2818572288 MDV=  1177048199</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  1177048199 LenY=  1176933514</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  57291 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">2.13714288e-02 -1.21642660e+00 -1.22883063e-03</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="45">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="45">16 16 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.071416595 -0.032702362 0.044544923</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.071398795 -0.032513241 -0.044569048</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011183368 0.054114719 0.070737521</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011216201 0.054017933 -0.070687245</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.037310893 0.082974486 -0.147775105</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.147114376 -0.081606057 0.013717783</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.037333075 0.082919974 0.147799010</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.147168056 -0.081686249 -0.013750249</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005594773 -0.012962587 0.001422956</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.019924904 0.003920314 -0.009384652</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.034863306 -0.006103488 0.006556473</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008101992 -0.006931441 0.000387786</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002073809 -0.005488748 -0.002524729</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.019266261 0.006369529 0.001172338</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.020279201 0.006396294 -0.001687174</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.048514094 -0.007382696 -0.006497200</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.048723777 -0.007450234 0.006512672</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005728451 -0.008922637 0.004954928</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003231910 -0.005124842 -0.001838336</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009530648 0.010092760 -0.005299974</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009737720 0.010914499 0.006227635</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011211818 -0.012816535 0.024804973</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010878997 -0.013075815 -0.024936393</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.017496113 -0.004624101 0.027224488</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.017670838 -0.004358790 -0.027061732</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.017551628 -0.013054042 0.003164581</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.017687255 -0.012908863 -0.002921803</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.014748227 0.013013697 -0.005593823</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.014798699 0.012947677 0.005548090</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007887250 -0.002268168 0.008362760</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007968108 -0.002374271 -0.008528641</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005720962 -0.001098207 -0.001237906</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005856398 -0.001197897 0.001158986</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006245288 0.005393739 -0.003819627</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006384201 0.005503358 0.003858007</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008576709 -0.001403394 -0.003769734</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008578109 -0.001382837 0.003790730</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003093547 0.004302324 -0.008282144</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003065080 0.004260320 0.008250873</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000774152 -0.004134288 0.004540953</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000805270 -0.004164745 -0.004565287</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005265178 0.000404580 0.002698146</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005265811 0.000409307 -0.002701832</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002977699 0.004864221 -0.000716690</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003031984 0.004916805 0.000712712</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.147799010</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.034970084</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-2055.24304963114</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2055.24307510871</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000025477563</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2055.24307238577</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000002722937</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2055.24307531895</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002933185</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2055.24307541138</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000092422</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2055.24307542073</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000009356</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2055.24307543048</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000009747</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2055.24307543084</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000357</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2055.24307543103</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000193</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2055.24307543111</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000076</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">-2055.24307543</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">10</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">2.047151753333e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.068194312972e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.652459796325e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=1661003030.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      366104 IEndB=      366104 NGot=  2818572288 MDV=  1177048199</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  1177048199 LenY=  1176933514</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  57291 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="338">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338</array>
                     <array dataType="xsd:string" dictRef="x:label" size="338">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="338">-88.327111 -88.327103 -18.808930 -18.808912 -18.790481 -18.790466 -18.790140 -18.790134 -9.979616 -9.979601 -9.962303 -9.962295 -9.959644 -9.959633 -9.956845 -9.956840 -9.949931 -9.949909 -9.942014 -9.940271 -9.940241 -9.936856 -9.936845 -9.935432 -9.935418 -9.933428 -9.933415 -9.931223 -9.931205 -7.917433 -7.917425 -5.937009 -5.937001 -5.936171 -5.936163 -5.934549 -5.934541 -1.009791 -1.009782 -0.924659 -0.924641 -0.905755 -0.905746 -0.840107 -0.834187 -0.786829 -0.784140 -0.774818 -0.745851 -0.709284 -0.709037 -0.700404 -0.697547 -0.689167 -0.651978 -0.623553 -0.596631 -0.595699 -0.594864 -0.590291 -0.558305 -0.538598 -0.508774 -0.503092 -0.492462 -0.492164 -0.484086 -0.481479 -0.481163 -0.477888 -0.446524 -0.441944 -0.439581 -0.434256 -0.424754 -0.420250 -0.415447 -0.410847 -0.408733 -0.407466 -0.391363 -0.389627 -0.387603 -0.385726 -0.376288 -0.376164 -0.367388 -0.363343 -0.360233 -0.336519 -0.333836 -0.333138 -0.329506 -0.325859 -0.324386 -0.293144 -0.292161 -0.290246 -0.287098 -0.279671 -0.279597 -0.269975 -0.269837 -0.262273 -0.261913 -0.256844 -0.255696 -0.252245 -0.252064 -0.232543 -0.225124 -0.128989 -0.127668 -0.112597 -0.106284 -0.077897 -0.074919 -0.070095 -0.068520 -0.038122 -0.033074 -0.010070 -0.009230 0.001211 0.003868 0.017843 0.017948 0.043806 0.044023 0.058693 0.073254 0.079348 0.080007 0.093790 0.093871 0.108030 0.111986 0.113438 0.113491 0.127039 0.129206 0.136232 0.139979 0.147465 0.148793 0.174247 0.176411 0.180179 0.185611 0.185618 0.188061 0.203272 0.205153 0.218843 0.221856 0.226647 0.229496 0.239595 0.239967 0.243219 0.248945 0.255494 0.260901 0.268938 0.271432 0.281642 0.283969 0.300685 0.302282 0.304361 0.306472 0.316096 0.322627 0.323552 0.328852 0.336416 0.338700 0.339820 0.342167 0.346105 0.352621 0.353897 0.355136 0.364034 0.365107 0.368846 0.369579 0.374697 0.379343 0.385536 0.388408 0.392338 0.395260 0.403765 0.404702 0.408729 0.412703 0.417802 0.427915 0.434780 0.437852 0.437963 0.444895 0.459951 0.466576 0.469872 0.472666 0.487933 0.496204 0.512092 0.518642 0.528361 0.532416 0.541498 0.550153 0.552115 0.558077 0.559296 0.565806 0.569993 0.578160 0.584604 0.589971 0.598528 0.601501 0.605117 0.612730 0.617348 0.621703 0.626992 0.627783 0.649525 0.665882 0.667635 0.672651 0.704054 0.721924 0.723146 0.733677 0.736738 0.744588 0.754113 0.755637 0.766221 0.775309 0.782102 0.784856 0.788664 0.796521 0.805431 0.814240 0.829651 0.835775 0.846229 0.849513 0.850114 0.857645 0.886888 0.888016 0.924048 0.926134 0.936555 0.936688 0.946521 0.955374 0.955999 0.966945 0.984767 1.002830 1.010950 1.011905 1.021555 1.038658 1.052066 1.062619 1.119224 1.124579 1.136894 1.144589 1.146944 1.162882 1.196923 1.198627 1.220778 1.230836 1.234977 1.246235 1.280853 1.283534 1.295317 1.340642 1.341057 1.373829 1.392168 1.407150 1.424444 1.445348 1.480056 1.486700 1.605042 1.605738 5.011396 5.011929 5.053336 5.055085 5.098829 5.099240 7.337134 7.338441 22.227832 22.313819 22.452494 22.453027 22.548624 22.548760 22.566547 22.576081 22.583142 22.590217 22.640210 22.642873 22.648102 22.674660 22.687481 22.690786 22.695411 22.740553 22.753106 22.769601 22.783184 41.348886 41.349003 41.404727 41.405805 41.449126 41.450109 191.573461 191.575053</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="338">121.098346 121.098347 29.119269 29.119269 29.118086 29.118086 29.118478 29.118477 15.951666 15.951818 15.953328 15.953481 15.954356 15.955243 15.953474 15.953786 15.953446 15.953549 15.954940 15.953544 15.953580 15.953641 15.953699 15.955247 15.955264 15.955133 15.955144 15.953686 15.953699 18.408290 18.408290 17.470893 17.470893 17.476626 17.476627 17.477508 17.477509 2.580155 2.580182 2.775452 2.775457 2.868216 2.868213 1.490687 1.517600 1.506500 1.549149 1.622918 1.742755 1.644787 1.650310 1.634521 1.821963 2.103105 2.394146 2.233705 1.520908 1.482806 1.552984 1.533903 1.674734 1.595674 1.398242 1.485907 1.517271 1.541852 1.338537 2.263287 2.151029 1.413161 1.634971 1.463625 1.299887 1.630881 2.120683 2.047753 1.512561 1.301839 1.534541 1.632952 1.381799 1.336644 1.390414 1.218237 1.947672 1.756458 1.623141 1.404178 1.486864 1.401107 1.501434 1.445628 1.470253 1.084185 1.123964 1.796056 2.143208 1.747601 1.476600 2.132441 2.167098 2.214534 2.193329 2.304814 2.207375 1.278229 1.232835 2.462842 2.460487 1.257538 1.312391 2.947896 3.181328 2.095168 1.893185 1.455511 1.582303 2.493379 2.388339 2.021562 2.035903 2.871348 2.860709 2.632055 2.733025 1.948921 1.836765 1.498380 1.501165 1.388178 1.296322 1.403057 1.354013 1.448889 1.529040 1.419456 1.178684 1.270720 1.266098 1.245411 1.319640 1.365281 1.385762 1.566256 1.431039 1.285567 1.541562 1.326488 1.132486 1.165333 1.581206 1.280157 1.078234 1.691999 1.415122 1.309239 1.244096 1.483788 1.451959 1.721223 1.438546 1.539004 1.442069 1.640764 1.551943 1.765344 1.827017 1.704796 1.760317 1.464192 1.623626 1.735445 1.758883 1.631683 1.623984 2.063660 1.555970 1.927814 1.801253 1.859625 1.737915 1.622686 1.760114 1.732456 1.924519 1.677311 2.099414 1.718103 1.989278 2.094447 2.175091 2.054088 2.017459 2.233825 1.979533 2.003985 2.045295 2.217376 2.528469 2.021605 2.015539 2.057751 1.885865 1.809192 2.444194 1.946133 1.956259 1.924427 2.140263 2.437628 2.691038 2.565201 1.996398 2.173152 2.522752 1.864459 2.097647 2.345976 2.361709 2.434688 2.652963 2.579963 2.175824 2.415359 2.405215 2.527270 3.284769 3.307968 2.470552 2.482940 2.416996 2.476022 2.468470 2.673048 2.901209 2.531903 2.702885 2.429723 2.729686 2.195185 2.544116 2.615655 2.441632 2.537751 2.489721 2.374161 2.559441 2.356699 2.436984 2.575704 2.447900 2.697022 2.722638 2.540699 2.756155 2.569675 2.646342 2.899229 2.864277 2.897250 2.596705 2.918369 2.774083 2.975393 2.928232 2.885925 2.941035 2.899327 2.980046 3.050120 2.974335 2.935134 2.947732 3.058158 2.951917 2.785708 3.155876 3.120294 3.079515 2.721154 2.682797 3.096337 2.971533 3.199658 3.216718 2.975523 3.611890 3.286039 3.599151 3.010436 3.517812 3.567054 3.510834 4.067892 2.945532 4.003649 3.488843 3.055694 2.963713 4.756621 4.755778 13.807664 13.807676 13.875155 13.877812 13.872735 13.873883 29.726064 29.727009 57.411040 57.406357 57.405973 57.406398 57.398364 57.398659 57.412532 57.414011 57.413081 57.412409 57.405549 57.402965 57.391316 57.402336 57.396609 57.401993 57.400410 57.392113 57.386986 57.378271 57.386175 105.860963 105.860970 105.855443 105.855366 105.851862 105.851614 495.367033 495.368817</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">2.047151753333D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT19050.500S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-08-21T14:09:26.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="45">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="45">S S O O O O O O C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="45">1.179257 1.179273 -0.581371 -0.581236 -0.542669 -0.515289 -0.542420 -0.515062 -0.753353 0.460177 0.455528 0.190013 0.190571 0.520403 0.521381 -0.560270 -0.565005 -0.412193 -0.409351 -0.268522 -0.268358 -0.390530 -0.387511 -0.379434 -0.380824 -0.276823 -0.276972 -0.273405 -0.272869 0.250471 0.250058 0.262634 0.264878 0.297350 0.297497 0.234197 0.234250 0.292386 0.292440 0.242081 0.242311 0.246525 0.246664 0.401541 0.401582</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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                     <array dataType="xsd:double" dictRef="g:alphavirt" size="227">-0.12899 -0.12767 -0.11260 -0.10628 -0.07790 -0.07492 -0.07009 -0.06852 -0.03812 -0.03307 -0.01007 -0.00923 0.00121 0.00387 0.01784 0.01795 0.04381 0.04402 0.05869 0.07325 0.07935 0.08001 0.09379 0.09387 0.10803 0.11199 0.11344 0.11349 0.12704 0.12921 0.13623 0.13998 0.14747 0.14879 0.17425 0.17641 0.18018 0.18561 0.18562 0.18806 0.20327 0.20515 0.21884 0.22186 0.22665 0.22950 0.23960 0.23997 0.24322 0.24895 0.25549 0.26090 0.26894 0.27143 0.28164 0.28397 0.30068 0.30228 0.30436 0.30647 0.31610 0.32263 0.32355 0.32885 0.33642 0.33870 0.33982 0.34217 0.34610 0.35262 0.35390 0.35514 0.36403 0.36511 0.36885 0.36958 0.37470 0.37934 0.38554 0.38841 0.39234 0.39526 0.40376 0.40470 0.40873 0.41270 0.41780 0.42791 0.43478 0.43785 0.43796 0.44490 0.45995 0.46658 0.46987 0.47267 0.48793 0.49620 0.51209 0.51864 0.52836 0.53242 0.54150 0.55015 0.55211 0.55808 0.55930 0.56581 0.56999 0.57816 0.58460 0.58997 0.59853 0.60150 0.60512 0.61273 0.61735 0.62170 0.62699 0.62778 0.64953 0.66588 0.66764 0.67265 0.70405 0.72192 0.72315 0.73368 0.73674 0.74459 0.75411 0.75564 0.76622 0.77531 0.78210 0.78486 0.78866 0.79652 0.80543 0.81424 0.82965 0.83578 0.84623 0.84951 0.85011 0.85764 0.88689 0.88802 0.92405 0.92613 0.93656 0.93669 0.94652 0.95537 0.95600 0.96695 0.98477 1.00283 1.01095 1.01191 1.02156 1.03866 1.05207 1.06262 1.11922 1.12458 1.13689 1.14459 1.14694 1.16288 1.19692 1.19863 1.22078 1.23084 1.23498 1.24623 1.28085 1.28353 1.29532 1.34064 1.34106 1.37383 1.39217 1.40715 1.42444 1.44535 1.48006 1.48670 1.60504 1.60574 5.01140 5.01193 5.05334 5.05508 5.09883 5.09924 7.33713 7.33844 22.22783 22.31382 22.45249 22.45303 22.54862 22.54876 22.56655 22.57608 22.58314 22.59022 22.64021 22.64287 22.64810 22.67466 22.68748 22.69079 22.69541 22.74055 22.75311 22.76960 22.78318 41.34889 41.34900 41.40473 41.40581 41.44913 41.45011 191.57346 191.57505</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="338">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338</array>
                        <array dataType="xsd:string"
                               delimiter="|"
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                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">44  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">45  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="338">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="338">1   S  1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   S  1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S|38  H  1S|2S|39  H  1S|2S|40  H  1S|2S|41  H  1S|2S|42  H  1S|2S|43  H  1S|2S|44  H  1S|2S|45  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
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                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="45">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="45">S S O O O O O O C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="45">0.968997 0.969065 -0.561048 -0.561078 -0.502182 -0.499812 -0.502185 -0.499823 -0.772095 0.446822 0.446829 0.189049 0.188961 0.541355 0.541452 -0.355386 -0.355591 -0.424757 -0.424623 -0.298095 -0.298087 -0.375873 -0.375948 -0.399347 -0.399461 -0.272440 -0.272374 -0.246347 -0.246310 0.245925 0.245804 0.260270 0.260418 0.296566 0.296544 0.228950 0.228683 0.282945 0.282983 0.237336 0.237314 0.240781 0.240777 0.382516 0.382518</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">3.09111461e-03 -1.36905174e+00 1.38768456e-03</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">0.0079 -3.4798 0.0035</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.4798</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-223.0306 -172.1180 -182.0211</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-0.1855 -41.2376 -0.0598</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-30.6407 20.2719 10.3688 -0.1855 -41.2376 -0.0598</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">0.7179 -3.5476 0.7292 0.1823 38.0233 -0.0201 0.2243 -91.9023 -0.4161 -11.9309</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-18549.4124 -2083.5855 -3315.2048 -19.0262 -1872.3209 -8.8155 -3.7636 -1067.6039 -3.3567 -2676.6143 -3508.1572 -983.1921 -3.6524 -213.9240 -4.8887</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">-2055.2430754</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">4.751E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">4.857E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-22.7806059,15.0716544,7.7089515,-0.1379443,-30.6591187,-0.0444787</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C21H16O6S2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.0030911 -1.3690517 0.0013877</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="-4.88069756"
                        y3="1.47258644"
                        z3="-1.51815127">
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                        <array dataType="xsd:double" id="a1.0" size="3">0.000233033 0.000100015 -0.000105912</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000221761 0.000105051 0.000095526</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000010612 0.000022088 0.000002614</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000014275 0.000020653 -0.000004614</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000011167 0.000002611 0.000035129</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000220328 -0.000102736 0.000089525</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000014167 0.000004186 -0.000026727</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000211955 -0.000103567 -0.000091988</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000000475 -0.000061207 -0.000008684</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000050218 0.000012540 0.000037167</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000055415 0.000006179 -0.000042620</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000002751 -0.000012219 -0.000021999</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000000854 0.000016725 0.000023672</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000003810 0.000006498 -0.000019989</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000009518 0.000006003 0.000015792</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000008888 -0.000051539 0.000054752</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000005288 -0.000062538 -0.000055551</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000001444 0.000011731 -0.000007705</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000005571 -0.000004532 0.000005229</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000021721 0.000007837 -0.000032254</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000017540 0.000008777 0.000037559</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000024802 0.000010621 -0.000010218</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000018276 0.000006687 0.000001598</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000003404 0.000017144 0.000006529</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000000722 0.000011834 -0.000002432</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000022532 0.000012457 0.000001410</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000021756 0.000008875 -0.000002390</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000026084 -0.000016533 0.000005067</array>
                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">0.000001492 0.000025835 -0.000002807</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">-0.000011101 0.000006641 0.000024729</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">-0.000004776 0.000005635 0.000002752</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">-0.000003289 -0.000005387 0.000000642</array>
                     </property>
                     <property dictRef="cc:force">
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                     </property>
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                     </property>
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                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.38" size="3">0.000007810 -0.000003337 0.000010735</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.39" size="3">0.000002794 0.000004828 0.000001494</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.40" size="3">-0.000001585 0.000005922 -0.000003422</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.41" size="3">0.000003768 0.000001614 0.000004322</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.42" size="3">-0.000004468 -0.000000714 -0.000003623</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.43" size="3">-0.000003014 -0.000003206 0.000001642</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.44" size="3">0.000003184 -0.000006305 -0.000001704</array>
                     </property>
                  </atom>
                  <atom elementType="S"
                        id="a2"
                        x3="4.87304485"
                        y3="1.49404729"
                        z3="1.51234973"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-4.52559865"
                        y3="2.88784026"
                        z3="-0.364392"/>
                  <atom elementType="O"
                        id="a4"
                        x3="4.51522079"
                        y3="2.90260033"
                        z3="0.35127121"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-4.59176478"
                        y3="1.93574115"
                        z3="-3.04120561"/>
                  <atom elementType="O"
                        id="a6"
                        x3="-6.3428221"
                        y3="0.88760391"
                        z3="-1.13925427"/>
                  <atom elementType="O"
                        id="a7"
                        x3="4.5803302"
                        y3="1.96375504"
                        z3="3.03266255"/>
                  <atom elementType="O"
                        id="a8"
                        x3="6.33761077"
                        y3="0.91185586"
                        z3="1.13860665"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.00239962"
                        y3="-2.07165422"
                        z3="0.00183773"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.23928598"
                        y3="-1.22015419"
                        z3="-0.28164663"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.24108464"
                        y3="-1.2150085"
                        z3="0.28332402"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.32268367"
                        y3="-1.08963132"
                        z3="0.67000197"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.32617934"
                        y3="-1.08706382"
                        z3="-0.66679223"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.47792465"
                        y3="-0.25804879"
                        z3="0.34305335"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.47866228"
                        y3="-0.25067809"
                        z3="-0.34215715"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.4568099"
                        y3="0.38615203"
                        z3="-0.93304975"/>
                  <atom elementType="C"
                        id="a17"
                        x3="3.45336149"
                        y3="0.40050128"
                        z3="0.93032736"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-1.30619091"
                        y3="-0.54101577"
                        z3="-1.50603142"/>
                  <atom elementType="C"
                        id="a19"
                        x3="1.3036927"
                        y3="-0.52866008"
                        z3="1.50392433"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-2.41717951"
                        y3="0.27692192"
                        z3="-1.84603711"/>
                  <atom elementType="C"
                        id="a21"
                        x3="2.41202143"
                        y3="0.29379276"
                        z3="1.84166428"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-2.31602148"
                        y3="-1.74294836"
                        z3="1.94940013"/>
                  <atom elementType="C"
                        id="a23"
                        x3="2.32366573"
                        y3="-1.74716446"
                        z3="-1.94270066"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-4.55033648"
                        y3="-0.12912632"
                        z3="1.28584893"/>
                  <atom elementType="C"
                        id="a25"
                        x3="4.55253339"
                        y3="-0.12407152"
                        z3="-1.28360808"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-3.37144408"
                        y3="-1.59832462"
                        z3="2.8500482"/>
                  <atom elementType="C"
                        id="a27"
                        x3="3.38038542"
                        y3="-1.60458467"
                        z3="-2.8421566"/>
                  <atom elementType="C"
                        id="a28"
                        x3="-4.49600568"
                        y3="-0.78517385"
                        z3="2.5151155"/>
                  <atom elementType="C"
                        id="a29"
                        x3="4.5022306"
                        y3="-0.78679937"
                        z3="-2.50945688"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-0.16544819"
                        y3="-2.73748359"
                        z3="0.8629998"/>
                  <atom elementType="H"
                        id="a31"
                        x3="0.17269395"
                        y3="-2.73823811"
                        z3="-0.85820929"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-0.48165077"
                        y3="-0.63006376"
                        z3="-2.22097174"/>
                  <atom elementType="H"
                        id="a33"
                        x3="0.47787579"
                        y3="-0.61534982"
                        z3="2.21763395"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-2.46460725"
                        y3="0.80496951"
                        z3="-2.80354346"/>
                  <atom elementType="H"
                        id="a35"
                        x3="2.45608598"
                        y3="0.82726735"
                        z3="2.79632212"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-1.46976459"
                        y3="-2.37668966"
                        z3="2.23052551"/>
                  <atom elementType="H"
                        id="a37"
                        x3="1.47958548"
                        y3="-2.38452977"
                        z3="-2.22212302"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-5.42016438"
                        y3="0.48102463"
                        z3="1.02937286"/>
                  <atom elementType="H"
                        id="a39"
                        x3="5.4203483"
                        y3="0.48960849"
                        z3="-1.02874517"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-3.33958917"
                        y3="-2.11034763"
                        z3="3.81743304"/>
                  <atom elementType="H"
                        id="a41"
                        x3="3.35161853"
                        y3="-2.12181078"
                        z3="-3.8068648"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-5.32107119"
                        y3="-0.67813172"
                        z3="3.22674926"/>
                  <atom elementType="H"
                        id="a43"
                        x3="5.32836181"
                        y3="-0.68139144"
                        z3="-3.22010021"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-5.22449232"
                        y3="3.58683698"
                        z3="-0.52695023"/>
                  <atom elementType="H"
                        id="a45"
                        x3="5.21146019"
                        y3="3.60473902"
                        z3="0.51167511"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a16" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a2 a17" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a3 a44" order="S"/>
                  <bond atomRefs2="a4 a45" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a30" order="S"/>
                  <bond atomRefs2="a9 a31" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a18" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a19" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a23" order="S"/>
                  <bond atomRefs2="a14 a24" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a15 a25" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a32" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a33" order="S"/>
                  <bond atomRefs2="a20 a34" order="S"/>
                  <bond atomRefs2="a21 a35" order="S"/>
                  <bond atomRefs2="a22 a26" order="S"/>
                  <bond atomRefs2="a22 a36" order="S"/>
                  <bond atomRefs2="a23 a27" order="S"/>
                  <bond atomRefs2="a23 a37" order="S"/>
                  <bond atomRefs2="a24 a28" order="S"/>
                  <bond atomRefs2="a24 a38" order="S"/>
                  <bond atomRefs2="a25 a29" order="S"/>
                  <bond atomRefs2="a25 a39" order="S"/>
                  <bond atomRefs2="a26 a28" order="S"/>
                  <bond atomRefs2="a26 a40" order="S"/>
                  <bond atomRefs2="a27 a29" order="S"/>
                  <bond atomRefs2="a27 a41" order="S"/>
                  <bond atomRefs2="a28 a42" order="S"/>
                  <bond atomRefs2="a29 a43" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">412.3510999999997</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C21H16O6S2/c22-28(23,24)20-11-9-14(16-5-1-3-7-18(16)20)13-15-10-12-21(29(25,26)27)19-8-4-2-6-17(15)19/h1-12,22,25H,13H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:26,27,28,29,22,23,24,25,18,19,20,21,9,10,11,12,13,14,15,16,17,3,5,6,4,7,8,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(14,15)(16,17)(18,19)(20,21)(22,25)(23,24,26,27)(28,29)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,23.1,24.1,26.1,27.1/rA:45SSOOO1O1O1O1CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s1;s2;s1;s1;s2;s2;;s9;s9;s10;s11;s12;s13;s1s14;s2s15;s10;s11;s16s18;s17s19;s12;s13;s14;s15;s22;s23;s24s26;s25s27;s9;s9;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s3;s4;/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-KIMIK2100</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000117460</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">21-Aug-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">129</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C21H16O6S2)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="S"
                        id="a1"
                        x3="-4.8807"
                        y3="1.47259"
                        z3="-1.51815"/>
                  <atom elementType="S"
                        id="a2"
                        x3="4.87305"
                        y3="1.49405"
                        z3="1.51235"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-4.5256"
                        y3="2.88784"
                        z3="-0.36439"/>
                  <atom elementType="O"
                        id="a4"
                        x3="4.51522"
                        y3="2.9026"
                        z3="0.35127"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-4.59177"
                        y3="1.93574"
                        z3="-3.04121"/>
                  <atom elementType="O"
                        id="a6"
                        x3="-6.34282"
                        y3="0.8876"
                        z3="-1.13925"/>
                  <atom elementType="O"
                        id="a7"
                        x3="4.58033"
                        y3="1.96376"
                        z3="3.03266"/>
                  <atom elementType="O"
                        id="a8"
                        x3="6.33761"
                        y3="0.91186"
                        z3="1.13861"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.0024"
                        y3="-2.07165"
                        z3="0.00184"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.23929"
                        y3="-1.22015"
                        z3="-0.28165"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.24108"
                        y3="-1.21501"
                        z3="0.28332"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.32268"
                        y3="-1.08963"
                        z3="0.6700"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.32618"
                        y3="-1.08706"
                        z3="-0.66679"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.47792"
                        y3="-0.25805"
                        z3="0.34305"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.47866"
                        y3="-0.25068"
                        z3="-0.34216"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.45681"
                        y3="0.38615"
                        z3="-0.93305"/>
                  <atom elementType="C"
                        id="a17"
                        x3="3.45336"
                        y3="0.4005"
                        z3="0.93033"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-1.30619"
                        y3="-0.54102"
                        z3="-1.50603"/>
                  <atom elementType="C"
                        id="a19"
                        x3="1.30369"
                        y3="-0.52866"
                        z3="1.50392"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-2.41718"
                        y3="0.27692"
                        z3="-1.84604"/>
                  <atom elementType="C"
                        id="a21"
                        x3="2.41202"
                        y3="0.29379"
                        z3="1.84166"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-2.31602"
                        y3="-1.74295"
                        z3="1.9494"/>
                  <atom elementType="C"
                        id="a23"
                        x3="2.32367"
                        y3="-1.74716"
                        z3="-1.9427"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-4.55034"
                        y3="-0.12913"
                        z3="1.28585"/>
                  <atom elementType="C"
                        id="a25"
                        x3="4.55253"
                        y3="-0.12407"
                        z3="-1.28361"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-3.37144"
                        y3="-1.59833"
                        z3="2.85005"/>
                  <atom elementType="C"
                        id="a27"
                        x3="3.38038"
                        y3="-1.60459"
                        z3="-2.84216"/>
                  <atom elementType="C"
                        id="a28"
                        x3="-4.49601"
                        y3="-0.78517"
                        z3="2.51512"/>
                  <atom elementType="C"
                        id="a29"
                        x3="4.50223"
                        y3="-0.7868"
                        z3="-2.50946"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-0.16545"
                        y3="-2.73748"
                        z3="0.8630"/>
                  <atom elementType="H"
                        id="a31"
                        x3="0.17269"
                        y3="-2.73824"
                        z3="-0.85821"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-0.48165"
                        y3="-0.63006"
                        z3="-2.22097"/>
                  <atom elementType="H"
                        id="a33"
                        x3="0.47788"
                        y3="-0.61535"
                        z3="2.21763"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-2.46461"
                        y3="0.80497"
                        z3="-2.80354"/>
                  <atom elementType="H"
                        id="a35"
                        x3="2.45609"
                        y3="0.82727"
                        z3="2.79632"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-1.46977"
                        y3="-2.37669"
                        z3="2.23053"/>
                  <atom elementType="H"
                        id="a37"
                        x3="1.47959"
                        y3="-2.38453"
                        z3="-2.22212"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-5.42016"
                        y3="0.48103"
                        z3="1.02937"/>
                  <atom elementType="H"
                        id="a39"
                        x3="5.42035"
                        y3="0.48961"
                        z3="-1.02875"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-3.33959"
                        y3="-2.11035"
                        z3="3.81743"/>
                  <atom elementType="H"
                        id="a41"
                        x3="3.35162"
                        y3="-2.12181"
                        z3="-3.80687"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-5.32107"
                        y3="-0.67813"
                        z3="3.22675"/>
                  <atom elementType="H"
                        id="a43"
                        x3="5.32836"
                        y3="-0.68139"
                        z3="-3.2201"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-5.22449"
                        y3="3.58684"
                        z3="-0.52695"/>
                  <atom elementType="H"
                        id="a45"
                        x3="5.21146"
                        y3="3.60474"
                        z3="0.51168"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a16" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a2 a17" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a3 a44" order="S"/>
                  <bond atomRefs2="a4 a45" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a30" order="S"/>
                  <bond atomRefs2="a9 a31" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a18" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a19" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a23" order="S"/>
                  <bond atomRefs2="a14 a24" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a15 a25" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a32" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a33" order="S"/>
                  <bond atomRefs2="a20 a34" order="S"/>
                  <bond atomRefs2="a21 a35" order="S"/>
                  <bond atomRefs2="a22 a26" order="S"/>
                  <bond atomRefs2="a22 a36" order="S"/>
                  <bond atomRefs2="a23 a27" order="S"/>
                  <bond atomRefs2="a23 a37" order="S"/>
                  <bond atomRefs2="a24 a28" order="S"/>
                  <bond atomRefs2="a24 a38" order="S"/>
                  <bond atomRefs2="a25 a29" order="S"/>
                  <bond atomRefs2="a25 a39" order="S"/>
                  <bond atomRefs2="a26 a28" order="S"/>
                  <bond atomRefs2="a26 a40" order="S"/>
                  <bond atomRefs2="a27 a29" order="S"/>
                  <bond atomRefs2="a27 a41" order="S"/>
                  <bond atomRefs2="a28 a42" order="S"/>
                  <bond atomRefs2="a29 a43" order="S"/>
               </bondArray>
               <formula concise="C 21 H 16 O 6 S 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">412.3510999999997</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/C21H16O6S2/c22-28(23,24)20-11-9-14(16-5-1-3-7-18(16)20)13-15-10-12-21(29(25,26)27)19-8-4-2-6-17(15)19/h1-12,22,25H,13H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:26,27,28,29,22,23,24,25,18,19,20,21,9,10,11,12,13,14,15,16,17,3,5,6,4,7,8,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(14,15)(16,17)(18,19)(20,21)(22,25)(23,24,26,27)(28,29)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,23.1,24.1,26.1,27.1/rA:45SSOOO1O1O1O1CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s1;s2;s1;s1;s2;s2;;s9;s9;s10;s11;s12;s13;s1s14;s2s15;s10;s11;s16s18;s17s19;s12;s13;s14;s15;s22;s23;s24s26;s25s27;s9;s9;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s3;s4;/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-7802.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=000117460-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=8</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=21GB</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">000117460</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="45">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="45">32 32 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="45">31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="45">0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="45">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000193 0.000063 0.072005 0.025808</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">-9.406990e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">2927.0885013467</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">338</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">784</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">338</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">111</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">111</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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="-4.880698"
                                 y3="1.472586"
                                 z3="-1.518151">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="4.873045"
                                 y3="1.494047"
                                 z3="1.51235">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-4.525599"
                                 y3="2.88784"
                                 z3="-0.364392">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="4.515221"
                                 y3="2.9026"
                                 z3="0.351271">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-4.591765"
                                 y3="1.935741"
                                 z3="-3.041206">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-6.342822"
                                 y3="0.887604"
                                 z3="-1.139254">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="4.58033"
                                 y3="1.963755"
                                 z3="3.032663">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a8"
                                 x3="6.337611"
                                 y3="0.911856"
                                 z3="1.138607">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.0024"
                                 y3="-2.071654"
                                 z3="0.001838">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.239286"
                                 y3="-1.220154"
                                 z3="-0.281647">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.241085"
                                 y3="-1.215009"
                                 z3="0.283324">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.322684"
                                 y3="-1.089631"
                                 z3="0.670002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.326179"
                                 y3="-1.087064"
                                 z3="-0.666792">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.477925"
                                 y3="-0.258049"
                                 z3="0.343053">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.478662"
                                 y3="-0.250678"
                                 z3="-0.342157">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.45681"
                                 y3="0.386152"
                                 z3="-0.93305">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.453361"
                                 y3="0.400501"
                                 z3="0.930327">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-1.306191"
                                 y3="-0.541016"
                                 z3="-1.506031">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="1.303693"
                                 y3="-0.52866"
                                 z3="1.503924">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-2.41718"
                                 y3="0.276922"
                                 z3="-1.846037">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="2.412021"
                                 y3="0.293793"
                                 z3="1.841664">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-2.316021"
                                 y3="-1.742948"
                                 z3="1.9494">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="2.323666"
                                 y3="-1.747164"
                                 z3="-1.942701">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-4.550336"
                                 y3="-0.129126"
                                 z3="1.285849">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="4.552533"
                                 y3="-0.124072"
                                 z3="-1.283608">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-3.371444"
                                 y3="-1.598325"
                                 z3="2.850048">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="3.380385"
                                 y3="-1.604585"
                                 z3="-2.842157">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-4.496006"
                                 y3="-0.785174"
                                 z3="2.515116">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="4.502231"
                                 y3="-0.786799"
                                 z3="-2.509457">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-0.165448"
                                 y3="-2.737484"
                                 z3="0.8630">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="0.172694"
                                 y3="-2.738238"
                                 z3="-0.858209">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-0.481651"
                                 y3="-0.630064"
                                 z3="-2.220972">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="0.477876"
                                 y3="-0.61535"
                                 z3="2.217634">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-2.464607"
                                 y3="0.80497"
                                 z3="-2.803543">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="2.456086"
                                 y3="0.827267"
                                 z3="2.796322">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-1.469765"
                                 y3="-2.37669"
                                 z3="2.230526">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="1.479585"
                                 y3="-2.38453"
                                 z3="-2.222123">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-5.420164"
                                 y3="0.481025"
                                 z3="1.029373">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="5.420348"
                                 y3="0.489608"
                                 z3="-1.028745">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-3.339589"
                                 y3="-2.110348"
                                 z3="3.817433">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="3.351619"
                                 y3="-2.121811"
                                 z3="-3.806865">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-5.321071"
                                 y3="-0.678132"
                                 z3="3.226749">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="5.328362"
                                 y3="-0.681391"
                                 z3="-3.2201">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-5.224492"
                                 y3="3.586837"
                                 z3="-0.52695">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="5.21146"
                                 y3="3.604739"
                                 z3="0.511675">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a16" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a2 a17" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a3 a44" order="S"/>
                           <bond atomRefs2="a4 a45" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a30" order="S"/>
                           <bond atomRefs2="a9 a31" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a19" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a23" order="S"/>
                           <bond atomRefs2="a14 a24" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a32" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a33" order="S"/>
                           <bond atomRefs2="a20 a34" order="S"/>
                           <bond atomRefs2="a21 a35" order="S"/>
                           <bond atomRefs2="a22 a26" order="S"/>
                           <bond atomRefs2="a22 a36" order="S"/>
                           <bond atomRefs2="a23 a27" order="S"/>
                           <bond atomRefs2="a23 a37" order="S"/>
                           <bond atomRefs2="a24 a28" order="S"/>
                           <bond atomRefs2="a24 a38" order="S"/>
                           <bond atomRefs2="a25 a29" order="S"/>
                           <bond atomRefs2="a25 a39" order="S"/>
                           <bond atomRefs2="a26 a28" order="S"/>
                           <bond atomRefs2="a26 a40" order="S"/>
                           <bond atomRefs2="a27 a29" order="S"/>
                           <bond atomRefs2="a27 a41" order="S"/>
                           <bond atomRefs2="a28 a42" order="S"/>
                           <bond atomRefs2="a29 a43" order="S"/>
                        </bondArray>
                        <formula concise="C 21 H 16 O 6 S 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">412.3510999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C21H16O6S2/c22-28(23,24)20-11-9-14(16-5-1-3-7-18(16)20)13-15-10-12-21(29(25,26)27)19-8-4-2-6-17(15)19/h1-12,22,25H,13H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:26,27,28,29,22,23,24,25,18,19,20,21,9,10,11,12,13,14,15,16,17,3,5,6,4,7,8,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(14,15)(16,17)(18,19)(20,21)(22,25)(23,24,26,27)(28,29)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,23.1,24.1,26.1,27.1/rA:45SSOOO1O1O1O1CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s1;s2;s1;s1;s2;s2;;s9;s9;s10;s11;s12;s13;s1s14;s2s15;s10;s11;s16s18;s17s19;s12;s13;s14;s15;s22;s23;s24s26;s25s27;s9;s9;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="1035">0.000000 10.213711 0.000000 1.860161 9.685005 0.000000 9.686226 1.860152 9.069113 0.000000 1.617928 10.512497 2.841866 9.766315 0.000000 1.619745 11.540990 2.811344 11.143562 2.789662 0.000000 10.510100 1.617918 9.762779 2.841748 11.000909 11.742157 0.000000 11.542237 1.619748 11.143287 2.811417 11.746082 12.883424 2.789619 0.000000 6.222270 6.222464 6.725584 6.725389 6.813640 7.093740 6.813800 7.094256 0.000000 4.694643 6.924298 5.261399 7.107182 5.367863 5.587863 7.415515 7.998247 1.532057 0.000000 6.924212 4.694744 7.106866 5.261111 7.416324 7.997522 5.367864 5.588349 1.532128 2.543906 0.000000 4.230414 7.691779 4.662948 7.924421 5.298553 4.831602 7.909294 8.900913 2.610906 1.447903 3.586877 0.000000 7.695174 4.230522 7.927053 4.663237 7.914110 8.903601 5.298553 4.831846 2.610830 3.588675 1.447936 4.837246 0.000000 2.902921 8.612537 3.390386 8.595356 4.184084 3.423067 8.780996 9.916972 3.939321 2.515433 4.815433 1.460481 5.949342 0.000000 8.615770 2.903027 8.597615 3.390938 8.786187 9.919304 4.184112 3.423118 3.939376 4.816905 2.515534 5.948439 1.460530 6.990255 0.000000 1.884181 8.751794 2.779231 8.457853 2.851959 2.936501 9.100073 10.024909 4.345223 2.814597 5.110137 2.456411 5.973627 1.429643 6.989669 0.000000 8.752197 1.884170 8.457361 2.779092 9.102422 10.024252 2.851954 2.936624 4.345431 5.110415 2.814720 5.970842 2.456456 6.987224 1.429647 7.157014 0.000000 4.102663 7.171824 4.839936 7.014050 4.391592 5.248155 7.843771 8.217826 2.515737 1.401721 3.185070 2.463606 3.767838 2.866289 4.932922 2.411039 5.429146 0.000000 7.168306 4.102644 7.010258 4.839015 7.841422 8.213488 4.391529 5.248702 2.516040 3.183264 1.401734 3.763074 2.463595 4.927953 2.866318 5.425690 2.411105 3.983902 0.000000 2.757905 8.118346 3.668460 7.731787 2.984783 4.035237 8.695531 9.271333 3.845103 2.464952 4.488089 2.864760 5.074498 2.490680 6.107452 1.387915 6.495131 1.420888 5.071104 0.000000 8.115520 2.757843 7.728281 3.667505 8.694333 9.267457 2.984764 4.035660 3.845331 4.486929 2.464954 5.069920 2.864697 6.102608 2.490632 6.492361 1.387916 5.072383 1.420876 6.076233 0.000000 5.379697 7.896317 5.628505 8.414333 6.604386 5.716180 7.903971 9.087943 3.045673 2.531846 3.963273 1.436568 5.368861 2.476953 6.407531 3.760716 6.238482 3.795313 3.843862 4.300634 5.149204 0.000000 7.902524 5.379792 8.419427 5.628990 7.911617 9.093709 6.604370 5.716345 3.045456 3.966291 2.531868 5.370953 1.436552 6.410974 2.476939 6.243744 3.760713 3.849849 3.795302 5.155763 4.300550 6.056002 0.000000 3.246080 9.564837 3.438894 9.604641 4.794663 3.182432 9.528933 10.938588 5.113659 3.822360 5.977019 2.502853 7.212275 1.433719 8.193289 2.526821 8.029076 4.299852 5.871698 3.811029 6.997300 2.834940 7.764888 0.000000 9.570276 3.246293 9.608801 3.440198 9.536780 10.943175 4.794788 3.182260 5.113625 5.979171 3.822448 7.212316 2.502892 8.194647 1.433722 8.033231 2.526829 5.877751 4.299882 7.003858 3.811001 7.762096 2.834904 9.458560 0.000000 5.548829 8.906391 5.638295 9.418158 6.977512 5.560887 8.715072 10.173288 4.440627 3.807443 5.292488 2.472098 6.715092 2.844767 7.676606 4.272852 7.366044 4.935443 4.981279 5.145910 6.168097 1.394991 7.444923 2.448479 9.058142 0.000000 8.914453 5.548990 9.424743 5.639198 8.725176 10.180945 6.977566 5.560948 4.440410 5.295787 3.807493 6.717547 2.472123 7.680829 2.844771 7.372582 4.272860 4.988026 4.935452 6.176090 5.145848 7.444945 1.394993 9.061664 2.448454 8.831106 0.000000 4.638180 9.694303 4.667277 9.974172 6.187509 4.423046 9.497597 11.051785 5.311050 4.314779 6.170889 2.867136 7.533783 2.456055 8.487934 3.787054 8.192058 5.138497 5.892777 4.946637 7.024140 2.447386 8.203992 1.394435 9.835823 1.427597 9.560823 0.000000 9.701900 4.638393 9.980280 4.668576 9.507668 11.058764 6.187628 4.422942 5.310926 6.173812 4.314865 7.535259 2.867190 8.491129 2.456076 8.198000 3.787073 5.899580 5.138532 7.032061 4.946606 8.202694 2.447378 9.837980 1.394433 9.559165 1.427586 10.306047 0.000000 6.754861 6.611650 7.222304 7.347182 7.528223 7.437085 7.023638 7.462132 1.101409 2.183033 2.152275 2.721458 3.357433 4.170185 4.573417 4.880160 4.790330 3.426087 2.729114 4.636359 4.097532 2.606594 3.879224 5.119529 5.804928 3.940108 5.252102 5.029387 6.079956 0.000000 6.610850 6.754634 7.346466 7.220764 7.022224 7.461747 7.528272 7.437517 1.101370 2.151904 2.182838 3.358608 2.720389 4.573990 4.169375 4.789646 4.879889 2.726639 3.426524 4.095661 4.636498 3.881620 2.604809 5.806157 5.118380 5.254663 3.938337 6.081985 5.027885 1.754110 0.000000 4.926125 6.864569 5.672394 6.638138 4.914181 6.150346 7.742882 7.756715 2.693208 2.164070 3.095396 3.458083 3.241641 3.961095 4.399768 3.397500 5.145587 1.094960 4.131899 2.170132 5.072658 4.689928 3.032351 5.394713 5.145647 5.916391 4.031239 6.210446 4.994684 3.748611 2.594164 0.000000 6.857834 4.925900 6.631286 5.670929 7.737230 7.749161 4.913877 6.150866 2.693817 3.092061 2.164171 3.234694 3.458128 4.392047 3.961090 5.139219 3.397444 4.129661 1.094930 5.068621 2.169980 3.024779 4.690025 5.136882 5.394708 4.022866 5.916471 4.985663 6.210493 2.598529 3.749747 4.541160 0.000000 2.816991 8.540661 3.812544 7.941719 2.420729 4.221047 9.221454 9.645259 4.715003 3.458684 5.228883 3.959188 5.576480 3.472447 6.518839 2.158384 7.009117 2.199351 5.876472 1.094487 6.754313 5.394852 5.493814 4.684648 7.239722 6.209772 6.322292 5.911284 7.152415 5.592732 4.826386 2.516113 5.990637 0.000000 8.535778 2.816890 7.935994 3.811210 9.218332 9.639148 2.420718 4.221541 4.715237 5.227007 3.458653 5.570671 3.959128 6.512214 3.472417 7.004651 2.158385 5.876833 2.199282 6.753007 1.094490 5.486008 5.394772 7.230917 4.684652 6.312408 6.209724 7.142172 5.911278 4.828833 5.593058 5.993943 2.515818 7.454677 0.000000 6.364273 7.465227 6.617174 8.198936 7.492336 6.764445 7.489094 8.541776 2.688376 2.775195 3.534092 2.195274 4.946390 3.476191 5.968715 4.646489 5.800041 4.166331 3.411046 4.955564 4.727680 1.093988 5.674702 3.928597 7.327448 2.146169 7.060610 3.431042 7.788448 1.923939 3.516912 4.882920 2.625984 6.037758 5.098801 0.000000 7.471688 6.364371 8.204345 6.617491 7.496461 8.548071 7.492328 6.764694 2.688116 3.537439 2.775234 4.949586 2.195266 5.973186 3.476191 5.805720 4.646518 3.416413 4.166367 4.733872 4.955524 5.676254 1.093977 7.331621 3.928548 7.062402 2.146112 7.791474 3.430990 3.514071 1.921805 2.631463 4.883120 5.105645 6.037714 5.340862 0.000000 2.786413 10.354208 2.921572 10.248694 4.401370 2.391558 10.306383 11.766173 6.080806 4.700269 6.914142 3.491488 8.083422 2.188506 9.033581 2.777564 8.874443 4.939394 6.815784 4.162638 7.876420 3.927876 8.588653 1.093007 10.255277 3.440321 9.838098 2.159806 10.610590 6.164294 6.723591 6.015661 6.115626 4.850928 8.079437 5.021450 8.148016 0.000000 10.359407 2.786683 10.252548 2.923393 10.314248 11.770420 4.401565 2.391042 6.080816 6.916080 4.700371 8.082962 3.491531 9.034383 2.188509 8.878277 2.777578 6.821753 4.939446 7.882896 4.162646 8.585165 3.927837 10.254497 1.093006 9.833621 3.440284 10.607455 2.159783 6.722644 6.163274 6.124432 6.015641 8.088379 4.850979 8.143228 5.021398 11.034157 0.000000 6.609152 9.260261 6.623908 9.941930 8.060999 6.525019 8.940878 10.486087 5.072391 4.691074 5.854411 3.461543 7.297692 3.939729 8.200555 5.367806 7.796404 5.910734 5.423479 6.214884 6.539463 2.161532 8.086007 3.435122 9.604765 1.094996 9.474386 2.188473 10.162453 4.381455 5.881497 6.842615 4.400843 7.287112 6.577393 2.466871 7.731484 4.337889 10.343196 0.000000 9.269787 6.609328 9.949763 6.624860 8.952503 10.495471 8.061062 6.525104 5.072081 5.858033 4.691086 7.301058 3.461544 8.205979 3.939731 7.804063 5.367811 5.430280 5.910720 6.548115 6.214810 8.087043 2.161517 9.609757 3.435110 9.475659 1.094994 10.165592 2.188477 5.878474 4.379511 4.408438 6.842690 6.587958 7.287051 7.730511 2.466767 10.349306 4.337868 10.144078 0.000000 5.228154 10.563026 5.123009 10.855536 6.830189 4.749472 10.249633 11.950450 6.378189 5.409584 7.212065 3.961895 8.591119 3.448095 9.505530 4.681036 9.133874 6.207839 6.846749 5.922657 7.916048 3.434498 9.290212 2.159290 10.869147 2.188539 10.649191 1.094811 11.375989 6.033961 7.149292 7.286972 5.886429 6.835452 7.933200 4.325519 8.879804 2.486348 11.612533 2.515238 11.259284 0.000000 10.571715 5.228377 10.862552 5.124537 10.261106 11.958604 6.830329 4.749247 6.378055 7.215176 5.409673 8.592907 3.961951 9.509257 3.448110 9.140541 4.681043 6.853833 6.207873 7.924635 5.922625 9.289092 3.434504 10.871856 2.159286 10.647727 2.188548 11.376365 1.094814 7.147109 6.032418 5.895519 7.287011 7.944379 6.835448 8.876818 4.325474 11.616370 2.486310 11.256206 2.515276 12.448787 0.000000 2.360240 10.511839 1.001735 9.803135 3.073751 2.985203 10.556504 11.983815 7.721304 6.248936 8.094316 5.632276 8.881303 4.311676 9.513441 3.678859 9.358500 5.775020 7.979910 4.536136 8.647011 6.557295 9.350434 4.189165 10.484922 6.459397 10.312854 5.375810 10.847496 8.217233 8.321414 6.568600 7.596586 4.531956 8.811960 7.567384 9.136492 3.479439 11.097623 7.408403 10.811854 5.682389 11.697588 0.000000 10.512751 2.360275 9.802640 1.001737 10.559912 11.983732 3.073521 2.985444 7.721119 8.094509 6.248679 8.878373 5.632641 9.510782 4.312292 9.358709 3.678766 7.983621 5.774096 8.650394 4.535206 9.344933 6.557910 10.480160 4.190615 10.305635 6.460502 10.840665 5.377346 8.322161 8.215784 7.603448 6.567059 8.817674 4.530568 9.130756 7.567819 11.093107 3.481461 10.803272 7.409600 11.689689 5.684252 10.487524 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C21H16O6S2</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S"
                                 id="a1"
                                 x3="-4.995787"
                                 y3="1.060131"
                                 z3="1.307357">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="4.993402"
                                 y3="-1.069654"
                                 z3="1.302825">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-4.534986"
                                 y3="-0.063802"
                                 z3="2.716127">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="4.533454"
                                 y3="0.046717"
                                 z3="2.717861">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-4.846042"
                                 y3="2.600753"
                                 z3="1.778262">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-6.418212"
                                 y3="0.552695"
                                 z3="0.721875">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="4.84104"
                                 y3="-2.612714"
                                 z3="1.764787">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a8"
                                 x3="6.416978"
                                 y3="-0.561091"
                                 z3="0.721121">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.000109"
                                 y3="0.009472"
                                 z3="-2.24986">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.260953"
                                 y3="0.174302"
                                 z3="-1.395604">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.260562"
                                 y3="-0.162474"
                                 z3="-1.395982">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.253001"
                                 y3="-0.872712"
                                 z3="-1.269007">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.254826"
                                 y3="0.881831"
                                 z3="-1.264125">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.431965"
                                 y3="-0.656625"
                                 z3="-0.434527">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.433334"
                                 y3="0.659171"
                                 z3="-0.430645">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.526168"
                                 y3="0.61275"
                                 z3="0.216389">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.524981"
                                 y3="-0.61368"
                                 z3="0.213823">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-1.438049"
                                 y3="1.383977"
                                 z3="-0.709934">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="1.435081"
                                 y3="-1.375834"
                                 z3="-0.71616">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-2.574154"
                                 y3="1.617167"
                                 z3="0.110925">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="2.57079"
                                 y3="-1.615493"
                                 z3="0.103363">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-2.130849"
                                 y3="-2.142792"
                                 z3="-1.929085">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="2.135155"
                                 y3="2.155607"
                                 z3="-1.917467">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-4.41388"
                                 y3="-1.693814"
                                 z3="-0.309494">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="4.417208"
                                 y3="1.693832"
                                 z3="-0.300161">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-3.099661"
                                 y3="-3.136543"
                                 z3="-1.788147">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="3.105797"
                                 y3="3.146804"
                                 z3="-1.771215">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-4.248828"
                                 y3="-2.909617"
                                 z3="-0.972087">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="4.254502"
                                 y3="2.913418"
                                 z3="-0.956347">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-0.089626"
                                 y3="-0.859941"
                                 z3="-2.920061">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="0.090384"
                                 y3="0.884889"
                                 z3="-2.912061">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-0.682168"
                                 y3="2.171483"
                                 z3="-0.796044">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="0.677553"
                                 y3="-2.161322"
                                 z3="-0.805777">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-2.707778"
                                 y3="2.563632"
                                 z3="0.644076">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="2.702399"
                                 y3="-2.564919"
                                 z3="0.631737">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-1.263462"
                                 y3="-2.342407"
                                 z3="-2.565169">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="1.268183"
                                 y3="2.360297"
                                 z3="-2.552484">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-5.302532"
                                 y3="-1.520771"
                                 z3="0.302893">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="5.305544"
                                 y3="1.515883"
                                 z3="0.311275">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-2.980621"
                                 y3="-4.094346"
                                 z3="-2.305309">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="2.988533"
                                 y3="4.107546"
                                 z3="-2.283304">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-5.005506"
                                 y3="-3.693969"
                                 z3="-0.867965">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="5.01265"
                                 y3="3.695783"
                                 z3="-0.848028">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-5.244728"
                                 y3="0.030821"
                                 z3="3.416688">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="5.242459"
                                 y3="-0.053249"
                                 z3="3.418431">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a16" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a2 a17" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a3 a44" order="S"/>
                           <bond atomRefs2="a4 a45" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a30" order="S"/>
                           <bond atomRefs2="a9 a31" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a19" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a23" order="S"/>
                           <bond atomRefs2="a14 a24" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a32" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a33" order="S"/>
                           <bond atomRefs2="a20 a34" order="S"/>
                           <bond atomRefs2="a21 a35" order="S"/>
                           <bond atomRefs2="a22 a26" order="S"/>
                           <bond atomRefs2="a22 a36" order="S"/>
                           <bond atomRefs2="a23 a27" order="S"/>
                           <bond atomRefs2="a23 a37" order="S"/>
                           <bond atomRefs2="a24 a28" order="S"/>
                           <bond atomRefs2="a24 a38" order="S"/>
                           <bond atomRefs2="a25 a29" order="S"/>
                           <bond atomRefs2="a25 a39" order="S"/>
                           <bond atomRefs2="a26 a28" order="S"/>
                           <bond atomRefs2="a26 a40" order="S"/>
                           <bond atomRefs2="a27 a29" order="S"/>
                           <bond atomRefs2="a27 a41" order="S"/>
                           <bond atomRefs2="a28 a42" order="S"/>
                           <bond atomRefs2="a29 a43" order="S"/>
                        </bondArray>
                        <formula concise="C 21 H 16 O 6 S 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">412.3510999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C21H16O6S2/c22-28(23,24)20-11-9-14(16-5-1-3-7-18(16)20)13-15-10-12-21(29(25,26)27)19-8-4-2-6-17(15)19/h1-12,22,25H,13H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:26,27,28,29,22,23,24,25,18,19,20,21,9,10,11,12,13,14,15,16,17,3,5,6,4,7,8,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(14,15)(16,17)(18,19)(20,21)(22,25)(23,24,26,27)(28,29)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,23.1,24.1,26.1,27.1/rA:45SSOOO1O1O1O1CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s1;s2;s1;s1;s2;s2;;s9;s9;s10;s11;s12;s13;s1s14;s2s15;s10;s11;s16s18;s17s19;s12;s13;s14;s15;s22;s23;s24s26;s25s27;s9;s9;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2463837 0.0665296 0.0641317</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= 23005 NPrTT= 117058 LenC2= 17986 LenP2D= 54269.</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= 338 RedAO= T EigKep= 2.15D-04 NBF= 338</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 338</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= 306 309 309 310 311 MxSgAt= 45 MxSgA2= 45.</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">-2054.10745272454</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2053.46410154324</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.643351181294</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2053.93391587814</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.469814334898</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2053.20980846947</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.724107408675</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2055.17324101698</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.963432547510</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2054.98809992616</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.185141090822</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2055.20849279478</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.220392868623</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2055.24114725015</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.032654455374</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2055.24239139788</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001244147732</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2055.24270493934</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000313541461</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2055.24273570373</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000030764380</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2055.24273948081</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003777090</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2055.24292624774</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000186766927</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2055.24291927585</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000006971890</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2055.24292768481</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000008408960</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2055.24292742133</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000263483</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2055.24292769826</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000276933</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2055.24292773087</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000032614</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2055.24292773263</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001754</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2055.24292773289</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000260</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2055.24292773297</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000084</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2055.24292773293</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000046</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">-2055.24292773</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">22</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">2.047152414656e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.068194411999e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.652460276258e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=1661003582.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      366656 IEndB=      366656 NGot=  2818572288 MDV=  1177047647</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  1177047647 LenY=  1176932962</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  57291 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    45.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     46 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=111111111111111111111111111111111111111111111</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= 2818571496 using IRadAn= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Generate precomputed XC quadrature information.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Keep J ints in memory in canonical form, NReq=1660650524.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 1 NMatS0= 57291 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Symmetry not used in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">135 vectors produced by pass 0 Test12= 2.52D-14 1.00D-09 XBig12= 1.07D+03 1.22D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 135 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">135 vectors produced by pass 1 Test12= 2.52D-14 1.00D-09 XBig12= 5.94D+02 3.40D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">135 vectors produced by pass 2 Test12= 2.52D-14 1.00D-09 XBig12= 1.90D+00 2.16D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">135 vectors produced by pass 3 Test12= 2.52D-14 1.00D-09 XBig12= 1.79D-03 3.39D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">115 vectors produced by pass 4 Test12= 2.52D-14 1.00D-09 XBig12= 3.18D-07 3.31D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">23 vectors produced by pass 5 Test12= 2.52D-14 1.00D-09 XBig12= 4.04D-11 4.63D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 2.52D-14 1.00D-09 XBig12= 1.13D-14 6.72D-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 681 with 138 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 313.78 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">380.648 39.456 332.861 0.047 0.197 227.823</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">721.548 130.891 862.254 0.213 0.889 473.015</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">PT5821.100S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-08-21T14:21:40.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="111">-88.32711 -88.32710 -18.80893 -18.80891 -18.79048 -18.79046 -18.79014 -18.79013 -9.97961 -9.97960 -9.96230 -9.96229 -9.95963 -9.95962 -9.95684 -9.95683 -9.94992 -9.94990 -9.94201 -9.94026 -9.94023 -9.93684 -9.93683 -9.93542 -9.93541 -9.93342 -9.93341 -9.93122 -9.93120 -7.91743 -7.91742 -5.93701 -5.93700 -5.93617 -5.93616 -5.93455 -5.93454 -1.00979 -1.00978 -0.92466 -0.92464 -0.90575 -0.90574 -0.84010 -0.83418 -0.78682 -0.78413 -0.77482 -0.74585 -0.70928 -0.70904 -0.70040 -0.69755 -0.68916 -0.65198 -0.62355 -0.59663 -0.59570 -0.59486 -0.59029 -0.55830 -0.53859 -0.50877 -0.50309 -0.49246 -0.49216 -0.48408 -0.48148 -0.48116 -0.47788 -0.44652 -0.44194 -0.43958 -0.43425 -0.42475 -0.42025 -0.41545 -0.41085 -0.40873 -0.40747 -0.39136 -0.38962 -0.38760 -0.38572 -0.37629 -0.37616 -0.36739 -0.36334 -0.36023 -0.33652 -0.33383 -0.33314 -0.32950 -0.32586 -0.32438 -0.29314 -0.29216 -0.29024 -0.28710 -0.27967 -0.27959 -0.26997 -0.26984 -0.26227 -0.26191 -0.25684 -0.25570 -0.25224 -0.25206 -0.23254 -0.22512</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="227">-0.12899 -0.12767 -0.11260 -0.10628 -0.07789 -0.07492 -0.07009 -0.06852 -0.03812 -0.03307 -0.01007 -0.00923 0.00123 0.00389 0.01785 0.01795 0.04381 0.04402 0.05870 0.07326 0.07935 0.08002 0.09380 0.09388 0.10803 0.11200 0.11344 0.11350 0.12705 0.12921 0.13624 0.13999 0.14747 0.14880 0.17428 0.17641 0.18018 0.18563 0.18564 0.18806 0.20329 0.20517 0.21888 0.22191 0.22667 0.22951 0.23960 0.24000 0.24322 0.24895 0.25551 0.26089 0.26896 0.27146 0.28164 0.28398 0.30072 0.30229 0.30437 0.30648 0.31609 0.32264 0.32357 0.32888 0.33641 0.33870 0.33983 0.34216 0.34613 0.35269 0.35394 0.35520 0.36404 0.36510 0.36887 0.36963 0.37471 0.37936 0.38559 0.38842 0.39233 0.39530 0.40375 0.40471 0.40879 0.41270 0.41782 0.42793 0.43479 0.43785 0.43799 0.44492 0.45996 0.46660 0.46990 0.47269 0.48796 0.49623 0.51212 0.51866 0.52838 0.53245 0.54150 0.55015 0.55211 0.55810 0.55931 0.56582 0.56998 0.57817 0.58461 0.58998 0.59855 0.60151 0.60512 0.61274 0.61735 0.62173 0.62700 0.62779 0.64955 0.66591 0.66765 0.67265 0.70404 0.72192 0.72319 0.73367 0.73676 0.74460 0.75413 0.75566 0.76623 0.77531 0.78212 0.78485 0.78866 0.79652 0.80545 0.81423 0.82967 0.83580 0.84623 0.84954 0.85013 0.85768 0.88689 0.88803 0.92405 0.92614 0.93654 0.93668 0.94652 0.95540 0.95603 0.96695 0.98478 1.00285 1.01096 1.01192 1.02157 1.03866 1.05207 1.06262 1.11924 1.12458 1.13692 1.14462 1.14696 1.16288 1.19695 1.19865 1.22078 1.23084 1.23500 1.24624 1.28086 1.28355 1.29534 1.34065 1.34107 1.37383 1.39219 1.40715 1.42445 1.44536 1.48006 1.48669 1.60506 1.60576 5.01140 5.01193 5.05333 5.05508 5.09881 5.09922 7.33713 7.33844 22.22784 22.31383 22.45250 22.45303 22.54863 22.54877 22.56655 22.57609 22.58315 22.59022 22.64022 22.64288 22.64810 22.67466 22.68749 22.69079 22.69542 22.74056 22.75311 22.76961 22.78319 41.34889 41.34900 41.40473 41.40581 41.44913 41.45011 191.57346 191.57505</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="45">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="45">S S O O O O O O C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="45">0.969089 0.969165 -0.561102 -0.561132 -0.502234 -0.499828 -0.502236 -0.499841 -0.772368 0.446790 0.446792 0.189050 0.188974 0.541226 0.541319 -0.355091 -0.355316 -0.424604 -0.424461 -0.298318 -0.298289 -0.375791 -0.375870 -0.399301 -0.399422 -0.272481 -0.272418 -0.246311 -0.246271 0.245979 0.245853 0.260205 0.260350 0.296610 0.296588 0.228902 0.228633 0.282943 0.282983 0.237337 0.237317 0.240772 0.240766 0.382518 0.382520</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="29">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="29">S S O O O O O O C C C C C C C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="29">0.969089 0.969165 -0.178584 -0.178612 -0.502234 -0.499828 -0.502236 -0.499841 -0.280536 0.446790 0.446792 0.189050 0.188974 0.541226 0.541319 -0.355091 -0.355316 -0.164399 -0.164111 -0.001709 -0.001701 -0.146888 -0.147236 -0.116358 -0.116439 -0.035144 -0.035101 -0.005539 -0.005504</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">1.13625872e-03 5.98706959e-03 -1.36907329e+00</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">3.80647915e+02 3.94555478e+01 3.32860540e+02 4.66786503e-02 1.96702258e-01 2.27823474e+02</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-4.2740 -3.1839 -2.3363 -0.0022 -0.0005 0.0008 8.9082 10.8011 15.4487</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="129">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="129">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="129">4.4885 10.4570 15.4454 35.6966 41.1516 60.5006 78.5078 104.4815 116.8151 131.7480 135.3457 154.8494 161.5198 168.6355 174.3968 177.5379 193.0528 198.8500 225.7810 243.5357 243.8828 252.3707 298.0319 301.8156 316.2964 318.2429 351.7672 367.9211 380.1134 404.4299 413.7762 418.4046 426.7100 462.2434 467.9177 470.7510 479.4450 486.8763 515.9875 516.3273 517.5315 543.7859 549.1224 581.1782 593.6607 621.7041 626.3476 640.5815 662.6225 704.4318 725.5086 774.2649 779.2851 780.6046 781.2972 802.4306 815.9929 827.0233 828.1285 852.0343 862.3790 876.2562 879.6280 890.6255 899.6500 917.5201 958.4276 959.0288 965.7906 966.3276 974.6074 975.9873 996.6912 999.5164 1000.5602 1032.3555 1041.0644 1046.8471 1047.5521 1053.1747 1126.5677 1133.4956 1163.9072 1168.2576 1172.5182 1184.4806 1184.5400 1196.2712 1197.5022 1243.4199 1251.6468 1274.9289 1286.5290 1305.8437 1362.8258 1365.9971 1378.2356 1378.6469 1400.5726 1407.8056 1433.8636 1434.3431 1450.6804 1452.3950 1496.0576 1513.9820 1521.5195 1575.0491 1578.2819 1593.2915 1596.1488 1627.3882 1628.8364 3046.3064 3091.1154 3137.9442 3138.1034 3143.9733 3144.2987 3151.9626 3152.1010 3162.9656 3163.0540 3165.2813 3165.4505 3177.7789 3177.8494 3479.5969 3479.7012</array>
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</module>
