<?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-KIMIK2025</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000282292</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">25-Apr-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="S"
                        id="a1"
                        x3="-1.75335"
                        y3="0.25855"
                        z3="-1.11031"/>
                  <atom elementType="O"
                        id="a2"
                        x3="1.7770"
                        y3="-0.07178"
                        z3="-0.15308"/>
                  <atom elementType="O"
                        id="a3"
                        x3="3.84027"
                        y3="-0.95068"
                        z3="-0.6920"/>
                  <atom elementType="O"
                        id="a4"
                        x3="1.5762"
                        y3="-3.49214"
                        z3="0.10089"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-0.77894"
                        y3="0.23189"
                        z3="-2.18154"/>
                  <atom elementType="O"
                        id="a6"
                        x3="-3.13987"
                        y3="0.04038"
                        z3="-1.42796"/>
                  <atom elementType="O"
                        id="a7"
                        x3="-1.72901"
                        y3="-2.03657"
                        z3="1.88292"/>
                  <atom elementType="N"
                        id="a8"
                        x3="-1.25523"
                        y3="-1.07961"
                        z3="-0.0444"/>
                  <atom elementType="N"
                        id="a9"
                        x3="-1.94477"
                        y3="-1.16366"
                        z3="1.09596"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.94649"
                        y3="-1.19246"
                        z3="0.72576"/>
                  <atom elementType="C"
                        id="a11"
                        x3="3.29974"
                        y3="-1.83034"
                        z3="0.30099"/>
                  <atom elementType="C"
                        id="a12"
                        x3="0.87952"
                        y3="-2.29439"
                        z3="0.53709"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.82155"
                        y3="-0.03272"
                        z3="-1.17564"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.93286"
                        y3="-3.19288"
                        z3="-0.30541"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-0.21101"
                        y3="-2.03234"
                        z3="-0.51315"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.42445"
                        y3="1.35805"
                        z3="-1.15524"/>
                  <atom elementType="C"
                        id="a17"
                        x3="2.26959"
                        y3="-0.49127"
                        z3="-2.50332"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-1.56986"
                        y3="1.64308"
                        z3="-0.12901"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-0.29684"
                        y3="2.15056"
                        z3="0.15945"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-2.70714"
                        y3="2.28105"
                        z3="0.3906"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-0.15745"
                        y3="3.28961"
                        z3="0.95176"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-2.57371"
                        y3="3.41837"
                        z3="1.18171"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-1.29466"
                        y3="3.93286"
                        z3="1.46906"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-1.16097"
                        y3="5.14875"
                        z3="2.32115"/>
                  <atom elementType="H"
                        id="a25"
                        x3="1.92899"
                        y3="-0.75673"
                        z3="1.74293"/>
                  <atom elementType="H"
                        id="a26"
                        x3="4.07454"
                        y3="-1.87706"
                        z3="1.08756"/>
                  <atom elementType="H"
                        id="a27"
                        x3="0.43245"
                        y3="-2.60178"
                        z3="1.51399"/>
                  <atom elementType="H"
                        id="a28"
                        x3="2.96457"
                        y3="-3.17924"
                        z3="-1.40912"/>
                  <atom elementType="H"
                        id="a29"
                        x3="3.52326"
                        y3="-4.03756"
                        z3="0.08367"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-0.68535"
                        y3="-3.01192"
                        z3="-0.76779"/>
                  <atom elementType="H"
                        id="a31"
                        x3="0.25101"
                        y3="-1.64379"
                        z3="-1.45434"/>
                  <atom elementType="H"
                        id="a32"
                        x3="2.81803"
                        y3="2.07303"
                        z3="-1.72334"/>
                  <atom elementType="H"
                        id="a33"
                        x3="3.51971"
                        y3="1.73305"
                        z3="-0.12776"/>
                  <atom elementType="H"
                        id="a34"
                        x3="4.4344"
                        y3="1.34576"
                        z3="-1.58945"/>
                  <atom elementType="H"
                        id="a35"
                        x3="2.91113"
                        y3="-0.19648"
                        z3="-3.34095"/>
                  <atom elementType="H"
                        id="a36"
                        x3="2.15578"
                        y3="-1.58156"
                        z3="-2.54947"/>
                  <atom elementType="H"
                        id="a37"
                        x3="1.2636"
                        y3="-0.05641"
                        z3="-2.6851"/>
                  <atom elementType="H"
                        id="a38"
                        x3="0.60121"
                        y3="1.64839"
                        z3="-0.23331"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-3.70617"
                        y3="1.88258"
                        z3="0.17072"/>
                  <atom elementType="H"
                        id="a40"
                        x3="0.83619"
                        y3="3.67617"
                        z3="1.17089"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-3.45954"
                        y3="3.90922"
                        z3="1.58181"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-1.5388"
                        y3="4.96439"
                        z3="3.33931"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-0.12289"
                        y3="5.49314"
                        z3="2.42342"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-1.73987"
                        y3="5.99249"
                        z3="1.91505"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a1 a18" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a25" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a26" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a27" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a14 a28" order="S"/>
                  <bond atomRefs2="a14 a29" order="S"/>
                  <bond atomRefs2="a15 a31" order="S"/>
                  <bond atomRefs2="a15 a30" order="S"/>
                  <bond atomRefs2="a16 a34" order="S"/>
                  <bond atomRefs2="a16 a33" order="S"/>
                  <bond atomRefs2="a16 a32" order="S"/>
                  <bond atomRefs2="a17 a37" order="S"/>
                  <bond atomRefs2="a17 a36" order="S"/>
                  <bond atomRefs2="a17 a35" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a38" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a39" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a40" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a22 a41" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a24 a42" order="S"/>
                  <bond atomRefs2="a24 a44" order="S"/>
                  <bond atomRefs2="a24 a43" order="S"/>
               </bondArray>
               <formula concise="C15H20N2O6S"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">336.23529999999977</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/C15H20N2O6S/c1-10-4-6-11(7-5-10)24(19,20)17(16-18)8-12-14-13(9-21-12)22-15(2,3)23-14/h4-7,12-14H,8-9H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,16,17,21,22,19,20,15,14,23,18,12,11,10,13,9,8,7,5,6,4,3,2,1/E:(2,3)(4,5)(6,7)(19,20)/CRV:4.3,5.3,6.3,7.3,10.3,11.3,16.2,18.1,19.1,20.1/rA:44SOOOO1O1O1NN2CCCCCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s1;;s1;s7s8;s2;s3s10;s4s10;s2s3;s4s11;s8s12;s13;s13;s1;s18;s18;s19;s20;s21s22;s23;s10;s11;s12;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;s19;s20;s21;s22;s24;s24;s24;/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-15420.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=000282292.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000282292</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="44">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="44">32 16 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="44">31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="44">0 0 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="44">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="46">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="46">1 1 1 1 2 2 3 3 4 4 7 8 8 10 10 10 11 11 12 12 13 13 14 14 15 15 16 16 16 17 17 17 18 18 19 19 20 20 21 21 22 22 23 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="46">5 6 8 18 10 13 11 13 12 14 9 9 15 11 12 25 14 26 15 27 16 17 28 29 30 31 32 33 34 35 36 37 19 20 21 38 22 39 23 40 23 41 24 42 43 44</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="46">1.4484 1.4391 1.7818 1.7069 1.4342 1.4623 1.4325 1.4541 1.4527 1.4475 1.1949 1.3353 1.4892 1.5552 1.5454 1.1067 1.5359 1.1051 1.5365 1.1174 1.516 1.5092 1.1042 1.1016 1.1178 1.1182 1.0962 1.0979 1.0994 1.0955 1.0972 1.1109 1.4005 1.4037 1.3945 1.1013 1.3918 1.0978 1.4052 1.0885 1.4083 1.0889 1.4907 1.1015 1.0985 1.1009</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="46">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="85">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="85">5 5 5 6 6 8 10 11 12 1 1 9 7 2 2 2 11 11 12 3 3 3 10 10 14 4 4 4 10 10 15 2 2 2 3 3 16 4 4 4 11 11 28 8 8 8 12 12 30 13 13 13 32 32 33 13 13 13 35 35 36 1 1 19 18 18 21 18 18 22 19 19 23 20 20 23 21 21 22 23 23 23 42 42 43</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="85">1 1 1 1 1 1 2 3 4 8 8 8 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="85">6 8 18 8 18 18 13 13 14 9 15 15 8 11 12 25 12 25 25 10 14 26 14 26 26 10 15 27 15 27 27 3 16 17 16 17 17 11 28 29 28 29 29 12 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 19 20 20 21 38 38 22 39 39 23 40 40 23 41 41 22 24 24 42 43 44 43 44 44</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="85">118.8265 103.919 111.5805 106.7106 110.698 103.603 111.4048 110.7246 111.304 114.4436 119.2206 126.202 121.0106 104.8305 113.6254 104.6952 105.9594 115.2318 112.4592 105.4148 111.1757 104.762 105.2992 115.6595 114.2679 107.0655 106.0073 103.1543 116.8623 111.4465 111.1311 104.5366 107.4086 110.2316 107.2215 110.9177 115.8514 107.2464 108.0608 104.1618 112.1364 114.3804 110.3112 113.0554 109.5606 109.4124 107.9047 109.9586 106.7448 111.8011 111.1279 110.473 108.0727 108.1076 107.0807 112.1299 112.1397 110.8669 107.2167 107.4491 106.7487 120.6676 119.6281 119.704 120.2566 120.1677 119.5746 120.2734 119.8795 119.847 120.1442 119.717 120.1384 120.1041 119.9479 119.9477 119.5164 120.7443 119.7389 111.1649 113.1829 111.5373 106.8913 106.7904 106.9176</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="85">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="122">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="122">5 5 6 6 18 18 5 5 6 6 8 8 13 13 13 10 10 10 13 13 13 11 11 11 14 14 14 12 12 12 1 15 1 1 1 9 9 9 2 2 2 12 12 12 25 25 25 2 2 2 11 11 11 25 25 25 3 3 3 10 10 10 26 26 26 4 4 4 10 10 10 27 27 27 2 2 2 3 3 3 17 17 17 2 2 2 3 3 3 16 16 16 1 1 20 20 1 1 19 19 18 18 38 38 18 18 39 39 19 19 40 40 20 20 41 41 21 21 21 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="122">1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="122">8 8 8 8 8 8 18 18 18 18 18 18 10 10 10 13 13 13 11 11 11 13 13 13 12 12 12 14 14 14 9 9 15 15 15 15 15 15 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 24 24 24 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="122">9 15 9 15 9 15 19 20 19 20 19 20 11 12 25 3 16 17 10 14 26 2 16 17 10 15 27 11 28 29 7 7 12 30 31 12 30 31 3 14 26 3 14 26 3 14 26 4 15 27 4 15 27 4 15 27 4 28 29 4 28 29 4 28 29 8 30 31 8 30 31 8 30 31 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 37 21 38 21 38 22 39 22 39 23 40 23 40 23 41 23 41 22 24 22 24 21 24 21 24 42 43 44 42 43 44</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="122">173.7478 -10.1974 -59.8785 116.1763 57.0144 -126.9308 -36.8386 142.9812 -171.5652 8.2546 74.3759 -105.8043 6.0255 -109.2057 127.7156 -14.7562 -128.4496 104.4958 -14.7906 98.8086 -137.2816 18.3088 132.1347 -100.479 -13.2683 112.1676 -130.9476 18.6223 -102.4576 140.2304 178.2321 2.4996 132.6622 -106.9525 9.7524 -51.7897 68.5956 -174.6995 5.2269 -112.4122 120.421 125.6849 8.0458 -119.121 -109.2845 133.0764 5.9096 117.1255 -1.484 -130.7662 2.5642 -116.0454 114.6724 -124.161 117.2294 -12.0528 -129.6373 -11.1646 115.4047 -15.9655 102.5072 -130.9235 112.0429 -129.4844 -2.9151 164.0214 42.6961 -73.3725 -76.7998 161.875 45.8064 52.6323 -68.693 175.2384 -81.7939 39.0545 157.7652 166.3312 -72.8204 45.8903 41.8918 162.7402 -78.5491 162.7173 -76.591 42.6214 -81.9899 38.7018 157.9141 40.5165 161.2082 -79.5794 179.3943 -0.9837 -0.4254 179.1966 -179.3831 0.5038 0.4384 -179.6746 0.1948 179.9665 -179.4294 0.3422 -0.2202 179.9816 179.8928 0.0946 0.0252 179.8005 -179.7455 0.0299 -0.0122 -179.7899 179.7859 0.0083 -116.4235 3.891 124.5103 63.3514 -176.3341 -55.7148</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="122">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">263</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">264</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301.basis" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="ernie">
                     <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                     <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                     <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                  <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                  <module cmlx:templateRef="natoms">
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">44</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</scalar>
                     <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                     <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l302.basis" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 17766 NPrTT= 89816 LenC2= 15594 LenP2D= 48457.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 2 Len= 12</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 288 RedAO= T EigKep= 6.46D-04 NBF= 288</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288</array>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Using GEDIIS/GDIIS optimizer.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.localminsaddle">
                     <scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">local minimum</scalar>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Step number 29 out of a maximum of 263</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
                            size="126">0.00166 0.00191 0.00403 0.00458 0.00598 0.00612 0.00904 0.01035 0.01193 0.01557 0.01697 0.01896 0.02017 0.02065 0.02075 0.02107 0.02115 0.02124 0.02160 0.02374 0.02759 0.03692 0.03864 0.04146 0.04292 0.04839 0.05098 0.05374 0.05718 0.05788 0.05850 0.05881 0.05991 0.06015 0.06137 0.06373 0.06776 0.07184 0.07310 0.07738 0.08983 0.09117 0.09336 0.09840 0.10213 0.10570 0.11199 0.11469 0.11863 0.12728 0.13057 0.13932 0.15260 0.15529 0.15839 0.15905 0.15995 0.16000 0.16000 0.16001 0.16006 0.16012 0.16025 0.16087 0.16207 0.16245 0.16980 0.19189 0.20159 0.20696 0.21307 0.21961 0.22427 0.23123 0.23600 0.24283 0.24903 0.25042 0.25715 0.26778 0.27895 0.28447 0.28996 0.30012 0.31072 0.31357 0.31894 0.31930 0.32207 0.32613 0.32944 0.33065 0.33155 0.33354 0.33423 0.33506 0.33562 0.33600 0.33730 0.33827 0.33872 0.33920 0.33953 0.34133 0.34185 0.34354 0.34824 0.34948 0.35007 0.35461 0.36254 0.38129 0.38777 0.40771 0.41081 0.41838 0.44585 0.44833 0.45703 0.46548 0.46887 0.51330 0.57558 0.66651 0.97578 1.05870</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-5.95024577D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00192934 0.00000211 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000149 0.00000003 0.00000003</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="253">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="253">3.06378 3.05768 3.72766 3.55043 2.77404 2.82897 2.78078 2.80787 2.80758 2.79247 2.44721 2.59020 2.78836 2.97324 2.93523 2.08251 2.92175 2.08290 2.90859 2.09607 2.88563 2.89766 2.07937 2.09927 2.09086 2.08699 2.08532 2.08261 2.08439 2.08637 2.08383 2.08666 2.64995 2.65374 2.67135 2.07206 2.66461 2.06787 2.68344 2.07051 2.68699 2.07112 2.86679 2.09023 2.08368 2.08926 2.09848 1.78649 1.96430 1.90041 1.90158 1.78087 1.91392 1.91022 1.82839 1.95524 2.07419 2.22536 1.97268 1.83457 2.01212 1.86220 1.82074 1.98894 1.94606 1.84079 1.99719 1.85396 1.82538 1.98664 1.95999 1.84259 1.84558 1.90632 2.05353 1.89290 1.91734 1.81309 1.88306 1.93450 1.88514 1.95287 1.98576 1.85452 1.88324 1.91522 1.96264 1.92519 1.92114 1.99291 1.90504 1.85172 1.89480 1.90896 1.90910 1.92184 1.91983 1.91584 1.91279 1.89436 1.89883 1.91475 1.93634 1.90912 1.89934 1.90321 1.90072 2.07305 2.03659 2.17323 2.03891 2.11697 2.12684 2.04421 2.10649 2.13248 2.12028 2.07613 2.08677 2.11626 2.07941 2.08752 2.07345 2.11126 2.09847 1.93764 1.94996 1.94022 1.88145 1.86772 1.88351 3.05780 -0.31858 -0.98616 1.92065 1.02241 -2.35397 -0.67408 2.44180 -3.04727 0.06862 1.22821 -1.93909 0.26017 -1.73411 2.37797 -0.42943 -2.42758 1.67077 -0.28286 1.71338 -2.39708 0.43660 2.43327 -1.65114 0.65779 2.84638 -1.37442 -0.64436 -2.75294 1.43694 3.00946 0.12765 2.27059 -1.88861 0.16681 -1.14631 0.97768 3.03310 0.01259 -2.09975 2.03801 2.13677 0.02444 -2.12099 -2.02011 2.15074 0.00531 1.59149 -0.46190 -2.65039 -0.41077 -2.46416 1.63054 -2.56512 1.66467 -0.52381 -1.63212 0.42450 2.57630 0.37315 2.42976 -1.70162 2.53578 -1.69079 0.46101 -3.02267 1.13090 -0.95111 -0.97089 -3.10051 1.10068 1.20550 -0.92412 -3.00613 -1.16626 0.94360 3.03240 -3.11614 -1.00628 1.08252 0.98774 3.09760 -1.09679 3.08419 -1.09988 0.99729 -1.18413 0.91498 3.01216 0.95846 3.05757 -1.12844 3.10673 -0.06702 -0.00698 3.10245 -3.10446 0.03379 0.00979 -3.13516 -0.00016 3.13829 -3.10939 0.02906 -0.00551 3.13974 3.13949 0.00156 0.00390 3.13936 -3.13454 0.00092 -0.00094 -3.13645 3.13698 0.00147 -2.03865 0.06224 2.16752 1.09673 -3.08557 -0.98029</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">0.000089 0.000011 0.009060 0.001930</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.215010e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="46">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="46">1 1 1 1 2 2 3 3 4 4 7 8 8 10 10 10 11 11 12 12 13 13 14 14 15 15 16 16 16 17 17 17 18 18 19 19 20 20 21 21 22 22 23 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="46">5 6 8 18 10 13 11 13 12 14 9 9 15 11 12 25 14 26 15 27 16 17 28 29 30 31 32 33 34 35 36 37 19 20 21 38 22 39 23 40 23 41 24 42 43 44</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="46">1.6213 1.6181 1.9726 1.8788 1.468 1.497 1.4715 1.4859 1.4857 1.4777 1.295 1.3707 1.4755 1.5734 1.5533 1.102 1.5461 1.1022 1.5392 1.1092 1.527 1.5334 1.1004 1.1109 1.1064 1.1044 1.1035 1.1021 1.103 1.1041 1.1027 1.1042 1.4023 1.4043 1.4136 1.0965 1.4101 1.0943 1.42 1.0957 1.4219 1.096 1.517 1.1061 1.1026 1.1056</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="46">-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="85">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="85">5 5 5 6 6 8 10 11 12 1 1 9 7 2 2 2 11 11 12 3 3 3 10 10 14 4 4 4 10 10 15 2 2 2 3 3 16 4 4 4 11 11 28 8 8 8 12 12 30 13 13 13 32 32 33 13 13 13 35 35 36 1 1 19 18 18 21 18 18 22 19 19 23 20 20 23 21 21 22 23 23 23 42 42 43</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="85">1 1 1 1 1 1 2 3 4 8 8 8 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="85">6 8 18 8 18 18 13 13 14 9 15 15 8 11 12 25 12 25 25 10 14 26 14 26 26 10 15 27 15 27 27 3 16 17 16 17 17 11 28 29 28 29 29 12 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 19 20 20 21 38 38 22 39 39 23 40 40 23 41 41 22 24 24 42 43 44 43 44 44</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="85">120.2339 102.3581 112.5461 108.8854 108.9526 102.0363 109.6597 109.4475 104.7593 112.0268 118.8425 127.5037 113.0264 105.113 115.286 106.6964 104.3207 113.9579 111.5013 105.4697 114.4308 106.2242 104.5866 113.8264 112.2993 105.5724 105.7442 109.2239 117.6584 108.4551 109.8553 103.8823 107.8915 110.8386 108.0104 111.8913 113.7755 106.2561 107.9018 109.7338 112.451 110.3052 110.073 114.1853 109.1506 106.0956 108.5643 109.3751 109.3836 110.1131 109.9984 109.7698 109.5947 108.539 108.795 109.7071 110.944 109.3847 108.824 109.0462 108.9032 118.777 116.688 124.5171 116.8209 121.2937 121.8588 117.1247 120.6927 122.1823 121.483 118.9538 119.563 121.2525 119.1414 119.6058 118.7997 120.9662 120.2332 111.0185 111.7246 111.1662 107.7994 107.0123 107.9171</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="85">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="121">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="121">5 5 6 6 18 18 5 5 6 6 8 8 13 13 13 10 10 10 13 13 13 11 11 11 14 14 14 12 12 12 1 15 1 1 1 9 9 9 2 2 2 12 12 12 25 25 25 2 2 2 11 11 11 25 25 25 3 3 3 10 10 10 26 26 26 4 4 4 10 10 10 27 27 27 2 2 2 3 3 3 17 17 17 2 2 2 3 3 3 16 16 16 1 1 20 20 1 1 19 19 18 18 38 38 18 18 39 39 19 19 40 40 20 20 41 41 21 21 21 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="121">1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="121">8 8 8 8 8 8 18 18 18 18 18 18 10 10 10 13 13 13 11 11 11 13 13 13 12 12 12 14 14 14 9 9 15 15 15 15 15 15 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 24 24 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="121">9 15 9 15 9 15 19 20 19 20 19 20 11 12 25 3 16 17 10 14 26 2 16 17 10 15 27 11 28 29 7 7 12 30 31 12 30 31 3 14 26 3 14 26 3 14 26 4 15 27 4 15 27 4 15 27 4 28 29 4 28 29 4 28 29 8 30 31 8 30 31 8 30 31 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 37 21 38 21 38 22 39 22 39 23 40 23 40 23 41 23 41 22 24 22 24 21 24 21 24 42 43 44 42 43</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="121">175.199 -18.2534 -56.5027 110.0449 58.5796 -134.8727 -38.6221 139.9048 -174.5955 3.9314 70.3713 -111.1017 14.9065 -99.3574 136.2475 -24.6047 -139.0902 95.728 -16.2068 98.1695 -137.3426 25.0154 139.4162 -94.6033 37.6884 163.0854 -78.7484 -36.9194 -157.7316 82.3307 172.4293 7.3136 130.095 -108.2091 9.5576 -65.6789 56.017 173.7837 0.7212 -120.3065 116.7693 122.428 1.4002 -121.524 -115.7439 123.2284 0.3042 91.1855 -26.465 -151.8561 -23.5351 -141.1857 93.4232 -146.9707 95.3787 -30.0124 -93.5136 24.3218 147.6109 21.3798 139.2152 -97.4957 145.2895 -96.8751 26.414 -173.1863 64.7956 -54.4944 -55.6278 -177.6459 63.0641 69.0698 -52.9483 -172.2383 -66.8219 54.0645 173.7434 -178.5418 -57.6554 62.0236 56.5932 177.4795 -62.8415 176.7112 -63.0186 57.1406 -67.8454 52.4248 172.584 54.9157 175.1859 -64.6549 178.0026 -3.8402 -0.4 177.7571 -177.8722 1.9358 0.5607 -179.6312 -0.0092 179.811 -178.1552 1.6651 -0.3154 179.8941 179.8796 0.0891 0.2232 179.8721 -179.596 0.0529 -0.054 -179.7055 179.7355 0.084 -116.8059 3.5658 124.1895 62.838 -176.7903</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="121">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S"
                                 id="a1"
                                 x3="-1.753352"
                                 y3="0.258545"
                                 z3="-1.110314">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.776995"
                                 y3="-0.07178"
                                 z3="-0.15308">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="3.840266"
                                 y3="-0.950683"
                                 z3="-0.691996">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="1.5762"
                                 y3="-3.492143"
                                 z3="0.10089">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-0.778938"
                                 y3="0.231894"
                                 z3="-2.18154">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-3.139868"
                                 y3="0.040377"
                                 z3="-1.427962">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-1.729011"
                                 y3="-2.036571"
                                 z3="1.882918">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="-1.255226"
                                 y3="-1.079608"
                                 z3="-0.044398">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="-1.944766"
                                 y3="-1.163662"
                                 z3="1.095956">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.946488"
                                 y3="-1.192457"
                                 z3="0.725761">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.299739"
                                 y3="-1.830335"
                                 z3="0.30099">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.879524"
                                 y3="-2.294392"
                                 z3="0.53709">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.821551"
                                 y3="-0.03272"
                                 z3="-1.175643">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.932861"
                                 y3="-3.192881"
                                 z3="-0.305408">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-0.21101"
                                 y3="-2.032335"
                                 z3="-0.513145">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.424447"
                                 y3="1.35805"
                                 z3="-1.155241">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="2.269587"
                                 y3="-0.49127"
                                 z3="-2.503321">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-1.569859"
                                 y3="1.643076"
                                 z3="-0.129013">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-0.296838"
                                 y3="2.150558"
                                 z3="0.159449">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-2.707137"
                                 y3="2.281053"
                                 z3="0.390604">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-0.15745"
                                 y3="3.289608"
                                 z3="0.951762">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-2.573714"
                                 y3="3.418373"
                                 z3="1.181714">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-1.294657"
                                 y3="3.932861"
                                 z3="1.469061">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-1.160972"
                                 y3="5.14875"
                                 z3="2.321148">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.928987"
                                 y3="-0.756729"
                                 z3="1.742932">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="4.074541"
                                 y3="-1.877058"
                                 z3="1.087561">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="0.432454"
                                 y3="-2.601777"
                                 z3="1.51399">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="2.964569"
                                 y3="-3.179236"
                                 z3="-1.409117">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="3.523255"
                                 y3="-4.037558"
                                 z3="0.083668">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-0.685354"
                                 y3="-3.011921"
                                 z3="-0.767793">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="0.251008"
                                 y3="-1.643789"
                                 z3="-1.454342">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="2.81803"
                                 y3="2.073027"
                                 z3="-1.72334">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="3.519714"
                                 y3="1.733049"
                                 z3="-0.127757">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="4.4344"
                                 y3="1.345755"
                                 z3="-1.589447">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="2.911129"
                                 y3="-0.196479"
                                 z3="-3.340946">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="2.155784"
                                 y3="-1.581564"
                                 z3="-2.54947">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="1.263596"
                                 y3="-0.056407"
                                 z3="-2.685097">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="0.601207"
                                 y3="1.648393"
                                 z3="-0.233308">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-3.706171"
                                 y3="1.882577"
                                 z3="0.170716">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="0.836194"
                                 y3="3.676171"
                                 z3="1.170892">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-3.45954"
                                 y3="3.909221"
                                 z3="1.581805">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-1.538803"
                                 y3="4.96439"
                                 z3="3.339309">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-0.122891"
                                 y3="5.493135"
                                 z3="2.423419">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-1.739868"
                                 y3="5.992491"
                                 z3="1.915045">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a27" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a14 a29" order="S"/>
                           <bond atomRefs2="a15 a31" order="S"/>
                           <bond atomRefs2="a15 a30" order="S"/>
                           <bond atomRefs2="a16 a34" order="S"/>
                           <bond atomRefs2="a16 a33" order="S"/>
                           <bond atomRefs2="a16 a32" order="S"/>
                           <bond atomRefs2="a17 a37" order="S"/>
                           <bond atomRefs2="a17 a36" order="S"/>
                           <bond atomRefs2="a17 a35" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a38" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a39" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a40" order="S"/>
                           <bond atomRefs2="a22 a23" order="S"/>
                           <bond atomRefs2="a22 a41" order="S"/>
                           <bond atomRefs2="a23 a24" order="S"/>
                           <bond atomRefs2="a24 a42" order="S"/>
                           <bond atomRefs2="a24 a44" order="S"/>
                           <bond atomRefs2="a24 a43" order="S"/>
                        </bondArray>
                        <formula concise="C15H20N2O6S"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">336.23529999999977</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H20N2O6S/c1-10-4-6-11(7-5-10)24(19,20)17(16-18)8-12-14-13(9-21-12)22-15(2,3)23-14/h4-7,12-14H,8-9H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,16,17,21,22,19,20,15,14,23,18,12,11,10,13,9,8,7,5,6,4,3,2,1/E:(2,3)(4,5)(6,7)(19,20)/CRV:4.3,5.3,6.3,7.3,10.3,11.3,16.2,18.1,19.1,20.1/rA:44SOOOO1O1O1NN2CCCCCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s1;;s1;s7s8;s2;s3s10;s4s10;s2s3;s4s11;s8s12;s13;s13;s1;s18;s18;s19;s20;s21s22;s23;s10;s11;s12;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;s19;s20;s21;s22;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="990">0.000000 3.672705 0.000000 5.738099 2.306510 0.000000 5.159515 3.435652 3.494808 0.000000 1.448350 3.277142 4.995425 4.962319 0.000000 1.439071 5.080693 7.088450 6.087478 2.485669 0.000000 3.771947 4.505305 6.231066 4.027249 4.750620 4.155257 0.000000 1.781842 3.197170 5.138097 3.722688 2.552306 2.592391 2.203360 0.000000 2.631908 4.074776 6.058773 4.336955 3.748161 3.041076 1.194918 1.335267 0.000000 4.377830 1.434227 2.378000 2.411666 4.231917 5.659454 3.944722 3.294974 3.908930 0.000000 5.647028 2.370115 1.432473 2.402547 5.201091 6.925126 5.275733 4.629319 5.346144 1.555187 0.000000 4.020381 2.494352 3.475946 1.452665 4.064919 5.046592 2.946554 2.524081 3.093137 1.545403 2.475587 0.000000 4.584631 1.462278 1.454081 3.892049 3.747715 5.967204 5.837622 4.358417 5.399719 2.392919 2.374980 3.438035 0.000000 5.875441 3.331742 2.449548 1.447468 5.387616 6.970805 5.278151 4.698311 5.465601 2.457221 1.535855 2.394426 3.279682 0.000000 2.825520 2.815242 4.196998 2.387928 2.869289 3.702868 2.836453 1.489228 2.519863 2.625849 3.609568 1.536532 3.692396 3.357670 0.000000 5.293442 2.400591 2.391182 5.340249 4.471014 6.700811 6.878371 5.392169 6.344712 3.496801 3.507415 4.762452 1.515962 4.655625 5.012339 0.000000 4.322815 2.437673 2.441104 4.033353 3.149605 5.540871 6.133175 4.337828 5.582802 3.320094 3.273907 3.798371 1.509192 3.545343 3.533984 2.563397 0.000000 1.706912 3.760684 6.026109 6.026692 2.613400 2.592458 4.196784 2.742109 3.085269 4.597345 5.996872 4.684744 4.815414 6.609999 3.937344 5.106611 4.993407 0.000000 2.704338 3.055690 5.240065 5.945736 3.064950 3.880149 4.749054 3.375505 3.817953 4.065584 5.366834 4.613461 4.034046 6.260941 4.237493 4.025474 4.544902 1.400475 0.000000 2.693139 5.093020 7.381370 7.194491 3.812208 2.918059 4.671789 3.686640 3.597887 5.816685 7.279705 5.815522 6.194600 7.890372 5.064852 6.390453 6.389707 1.403716 2.424872 0.000000 3.998300 4.032578 6.055059 7.051360 4.421928 5.011527 5.630723 4.613837 4.800719 4.956464 6.212043 5.694587 4.943497 7.290622 5.520136 4.582615 5.667728 2.423642 1.394498 2.798747 0.000000 3.988847 5.735112 7.983644 8.132970 4.968536 4.306019 5.564317 4.844956 4.625795 6.473011 7.926037 6.706421 6.824666 8.731700 6.177794 6.759011 7.233419 2.424337 2.799383 1.391817 2.430595 0.000000 4.512668 5.301277 7.408549 8.077400 5.223984 5.191240 5.999505 5.236121 5.151349 6.109534 7.462392 6.661405 6.297893 8.473302 6.378636 5.982186 6.932286 2.805832 2.426382 2.426240 1.405209 1.408280 0.000000 6.003328 6.481311 8.443607 9.332025 6.677995 6.638323 7.221049 6.663118 6.477806 7.239646 8.525644 7.921291 7.411860 9.656142 7.778408 6.890628 8.176433 4.296537 3.795896 3.786993 2.517674 2.507659 1.490741 0.000000 4.767747 2.021662 3.101529 3.209868 4.869467 6.031852 3.877956 3.665789 3.948434 1.106708 2.260705 2.218070 3.136708 3.337409 3.361048 3.886914 4.268154 4.637366 3.989240 5.705309 4.620824 6.166098 5.697292 6.690057 0.000000 6.584511 3.174419 2.019871 3.134283 6.220206 7.877316 5.859970 5.506694 6.061441 2.264550 1.105077 3.268841 3.177052 2.230513 4.577370 3.989825 4.251200 6.762444 6.015982 7.985411 6.680017 8.499985 7.920163 8.848407 2.507598 0.000000 4.454903 3.314785 4.382427 2.024292 4.811871 5.328935 2.264398 2.755691 2.809644 2.213546 3.207462 1.117448 4.420629 3.148277 2.201724 5.635339 4.895721 4.972675 4.995131 5.912788 5.947479 6.737185 6.759173 7.953690 2.386677 3.737895 0.000000 5.845203 3.555875 2.499511 2.074994 5.123113 6.901479 5.845757 4.906890 5.868518 3.088929 2.203710 2.986316 3.158406 1.104249 3.493200 4.567593 2.984199 6.741988 6.442350 8.076014 7.560866 8.995189 8.775354 10.014505 4.108088 3.026732 3.910194 0.000000 6.908305 4.339685 3.198585 2.022077 6.470568 7.956870 5.901487 5.621365 6.259653 3.315581 2.229130 3.198989 4.256405 1.101555 4.280402 5.536898 4.565124 7.632473 7.272663 8.879011 8.245516 9.693794 9.415900 10.551614 4.007329 2.445297 3.695990 1.810319 0.000000 3.457440 3.884001 4.973498 2.469787 3.539742 3.972025 3.011112 2.140535 2.911312 3.530969 4.291784 2.160188 4.619563 3.652126 1.117782 6.011425 4.254106 4.781149 5.259459 5.783171 6.553230 6.979625 7.321527 8.738668 4.269006 5.233245 2.573761 3.709613 4.414670 0.000000 2.784724 2.548162 3.734212 2.755230 2.260043 3.786179 3.900264 2.138921 3.399407 2.798429 3.522890 2.187263 3.046458 3.303342 1.118159 4.378494 2.550160 3.984412 4.159510 5.249651 5.504051 6.368150 6.483393 7.898519 3.718205 4.597292 3.124365 3.118182 4.336266 1.794410 0.000000 4.956378 2.854762 3.354319 5.986742 4.066681 6.302021 7.111222 5.417506 6.411615 4.173855 4.423369 5.285991 2.175811 5.454677 5.243439 1.096207 2.735832 4.688316 3.640509 5.919418 4.182071 6.270582 5.528526 6.453713 4.562122 5.008309 6.166447 5.263694 6.411074 6.248477 4.525117 0.000000 5.562806 2.509007 2.761075 5.579620 4.994987 6.993261 6.767715 5.542386 6.304677 3.429594 3.595820 4.861369 2.168741 4.963944 5.314597 1.097918 3.486218 5.090368 3.850048 6.272374 4.136396 6.456384 5.528758 6.290705 3.496982 3.849377 5.569311 5.106918 5.774480 6.372361 4.883370 1.775903 0.000000 6.300783 3.336818 2.536147 5.867862 5.363782 7.687628 7.841242 6.375061 7.362223 4.241747 3.866362 5.514524 2.161645 4.950009 5.843779 1.099405 2.982657 6.186469 5.107931 7.469735 5.596552 7.815929 6.990685 7.814327 4.669291 4.205044 6.421051 4.761141 5.710478 6.773207 5.143578 1.777499 1.767253 0.000000 5.190390 3.385897 2.906726 4.948704 3.891570 6.350604 7.225344 5.385690 6.648403 4.296581 4.010511 4.854670 2.173333 4.265371 4.595060 2.730817 1.095488 5.812033 5.296452 7.185231 6.324265 7.975281 7.607644 8.787081 5.208099 4.877453 5.958162 3.554104 5.182332 5.242377 3.567944 2.788543 3.797109 2.786860 0.000000 4.553956 2.857554 2.585672 3.318228 3.469380 5.650876 5.911407 4.261729 5.502571 3.304897 3.081500 3.415233 2.174756 2.869844 3.154604 3.492093 1.097188 5.489748 5.223249 6.871088 6.429463 7.828745 7.646111 8.945441 4.376814 4.122734 4.530166 2.122992 3.851662 3.645869 2.198033 3.804878 4.325697 3.831831 1.765061 0.000000 3.417764 2.583588 3.378078 4.434380 2.123354 4.580420 5.808916 3.790079 5.080941 3.659358 4.026092 3.941900 2.169386 4.276311 3.285746 3.001737 1.110930 4.177353 3.923913 5.539890 5.142172 6.461522 6.302059 7.618050 4.532178 5.044713 4.980164 3.778028 5.349924 4.026105 2.249416 2.806373 3.851261 3.636001 1.778798 1.772145 0.000000 2.871370 2.085164 4.178169 5.242844 2.776126 4.243649 4.846369 3.305151 4.019524 3.286339 4.434986 4.026975 2.940079 5.373988 3.779651 2.984115 3.537599 2.173576 1.101323 3.425590 2.161837 3.900672 3.422156 4.677929 3.384248 5.122260 4.598421 5.502182 6.400693 4.864097 3.528743 2.704591 2.921642 4.077263 4.289138 4.267779 3.058819 0.000000 2.844648 5.830048 8.106809 7.536308 4.102018 2.504031 4.711743 3.850707 3.638432 6.458828 7.930035 6.213686 6.934854 8.370407 5.292481 7.271795 6.963857 2.170490 3.419867 1.097817 3.896561 2.159455 3.421223 4.665863 6.418162 8.689933 6.248362 8.521537 9.344527 5.827714 5.543946 6.796243 7.233592 8.345972 7.774503 7.332271 6.050943 4.332618 0.000000 4.856935 4.084745 5.822592 7.285413 5.070552 5.981815 6.302593 5.335579 5.582413 5.013425 6.094866 6.004266 4.817026 7.332077 6.043150 4.181343 5.737771 3.407685 2.152736 3.887210 1.088475 3.419656 2.166869 2.735005 4.601307 6.429011 6.300266 7.627780 8.240386 7.127705 5.961231 3.856724 3.558580 5.098764 6.297575 6.574663 5.383629 2.477676 4.985019 0.000000 4.846237 6.802903 9.059581 9.073697 5.905178 4.912112 6.199826 5.691393 5.316459 7.482317 8.959400 7.642233 7.911670 9.739826 7.088290 7.835124 8.299125 3.410749 3.888274 2.153138 3.418285 1.088895 2.167946 2.714125 7.129746 9.512501 7.585863 10.023024 10.684341 7.817859 7.336367 7.328266 7.507883 8.884958 9.037459 8.874008 7.499378 4.989554 2.481791 4.321631 0.000000 6.479981 6.968092 8.953987 9.576197 7.311203 7.038195 7.153370 6.932518 6.538384 7.542191 8.877565 8.148046 8.023004 9.991037 8.096826 7.605295 8.854625 4.802223 4.423984 4.154535 3.226982 2.848934 2.149764 1.101543 6.877877 9.131561 8.028980 10.447323 10.828606 9.012114 8.357664 7.278213 6.931862 8.547883 9.542655 9.548676 8.327984 5.323445 4.922909 3.464412 2.809169 0.000000 6.522776 6.419984 8.181394 9.434844 7.022585 7.325835 7.718046 7.111487 7.028110 7.201494 8.357770 8.075187 7.222054 9.603697 8.078606 6.518385 8.112325 4.840618 4.040871 4.596535 2.650000 3.442819 2.172162 1.098486 6.613174 8.586192 8.164746 9.971497 10.469142 9.101438 8.130960 6.127134 5.823686 7.353418 8.648982 8.942782 7.669205 4.729118 5.563335 2.406247 3.788182 1.767267 0.000000 6.483141 7.308957 9.281284 10.210081 7.133714 6.968741 8.029134 7.354514 7.205790 8.162542 9.444544 8.799568 8.164684 10.542100 8.522403 7.587809 8.811177 4.808793 4.463732 4.127263 3.276818 2.803419 2.153878 1.100881 7.683885 9.819465 8.873628 10.830621 11.474157 9.454579 8.580742 7.026697 7.069589 8.484999 9.357380 9.616356 8.171369 5.382122 4.878568 3.543331 2.721826 1.768035 1.767036 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3358229 0.1739289 0.1456663</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S"
                                 id="a1"
                                 x3="-1.893424"
                                 y3="0.342222"
                                 z3="-1.117355">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.770029"
                                 y3="-0.056132"
                                 z3="-0.363042">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="3.966598"
                                 y3="-0.860055"
                                 z3="-0.575261">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="1.793933"
                                 y3="-3.291925"
                                 z3="-0.626759">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-0.846087"
                                 y3="0.338698"
                                 z3="-2.354945">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-3.473995"
                                 y3="0.124985"
                                 z3="-1.38699">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-1.608376"
                                 y3="-2.301476"
                                 z3="1.859804">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="-1.227535"
                                 y3="-1.138155"
                                 z3="0.003447">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="-1.922486"
                                 y3="-1.244919"
                                 z3="1.180049">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.854455"
                                 y3="-1.187776"
                                 z3="0.568168">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.322216"
                                 y3="-1.734171"
                                 z3="0.417758">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.953983"
                                 y3="-2.403913"
                                 z3="0.217778">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.925873"
                                 y3="-0.098659"
                                 z3="-1.313466">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.146825"
                                 y3="-3.200713"
                                 z3="-0.03939">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-0.322658"
                                 y3="-2.135814"
                                 z3="-0.599119">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.430872"
                                 y3="1.330022"
                                 z3="-1.502168">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="2.530483"
                                 y3="-0.792525"
                                 z3="-2.622454">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-1.665578"
                                 y3="1.824059"
                                 z3="0.01497">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-0.364674"
                                 y3="2.268359"
                                 z3="0.29186">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-2.834387"
                                 y3="2.43114"
                                 z3="0.502202">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-0.242681"
                                 y3="3.412395"
                                 z3="1.113207">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-2.675224"
                                 y3="3.571949"
                                 z3="1.315509">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-1.384703"
                                 y3="4.078249"
                                 z3="1.631738">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-1.240085"
                                 y3="5.303492"
                                 z3="2.514501">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.625208"
                                 y3="-0.790901"
                                 z3="1.570354">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="3.924374"
                                 y3="-1.651892"
                                 z3="1.337286">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="0.695449"
                                 y3="-2.931941"
                                 z3="1.158339">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="3.872371"
                                 y3="-3.488771"
                                 z3="-0.814881">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="3.225305"
                                 y3="-3.887573"
                                 z3="0.830167">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-0.867328"
                                 y3="-3.090642"
                                 z3="-0.724983">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-0.045835"
                                 y3="-1.738168"
                                 z3="-1.591552">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="2.670929"
                                 y3="1.935072"
                                 z3="-2.02573">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="3.653775"
                                 y3="1.783438"
                                 z3="-0.522735">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="4.352265"
                                 y3="1.323014"
                                 z3="-2.108487">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="3.376813"
                                 y3="-0.761308"
                                 z3="-3.330764">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="2.255274"
                                 y3="-1.845171"
                                 z3="-2.443079">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="1.667355"
                                 y3="-0.26821"
                                 z3="-3.068992">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="0.513196"
                                 y3="1.731953"
                                 z3="-0.087475">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-3.819927"
                                 y3="2.027448"
                                 z3="0.250865">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="0.757962"
                                 y3="3.787903"
                                 z3="1.354444">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-3.565584"
                                 y3="4.073003"
                                 z3="1.712238">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-1.641905"
                                 y3="5.112506"
                                 z3="3.527185">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-0.185474"
                                 y3="5.606884"
                                 z3="2.622021">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-1.800498"
                                 y3="6.162018"
                                 z3="2.100739">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a27" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a14 a29" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a15 a30" order="S"/>
                           <bond atomRefs2="a15 a31" order="S"/>
                           <bond atomRefs2="a16 a32" order="S"/>
                           <bond atomRefs2="a16 a34" order="S"/>
                           <bond atomRefs2="a16 a33" order="S"/>
                           <bond atomRefs2="a17 a37" order="S"/>
                           <bond atomRefs2="a17 a35" order="S"/>
                           <bond atomRefs2="a17 a36" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a38" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a39" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a40" order="S"/>
                           <bond atomRefs2="a22 a23" order="S"/>
                           <bond atomRefs2="a22 a41" order="S"/>
                           <bond atomRefs2="a23 a24" order="S"/>
                           <bond atomRefs2="a24 a42" order="S"/>
                           <bond atomRefs2="a24 a44" order="S"/>
                           <bond atomRefs2="a24 a43" order="S"/>
                        </bondArray>
                        <formula concise="C15H20N2O6S"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">336.23529999999977</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H20N2O6S/c1-10-4-6-11(7-5-10)24(19,20)17(16-18)8-12-14-13(9-21-12)22-15(2,3)23-14/h4-7,12-14H,8-9H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,16,17,21,22,19,20,15,14,23,18,12,11,10,13,9,8,7,5,6,4,3,2,1/E:(2,3)(4,5)(6,7)(19,20)/CRV:4.3,5.3,6.3,7.3,10.3,11.3,16.2,18.1,19.1,20.1/rA:44SOOOO1O1O1NN2CCCCCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s1;;s1;s7s8;s2;s3s10;s4s10;s2s3;s4s11;s8s12;s13;s13;s1;s18;s18;s19;s20;s21s22;s23;s10;s11;s12;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;s19;s20;s21;s22;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="990">0.000000 3.761457 0.000000 6.006595 2.348669 0.000000 5.200414 3.246610 3.261459 0.000000 1.621282 3.311741 5.269367 4.810172 0.000000 1.618054 5.346125 7.549280 6.324894 2.808649 0.000000 3.991725 4.625607 6.252006 4.328937 5.031473 4.462053 0.000000 1.972593 3.207877 5.233666 3.763662 2.808667 2.928382 2.223605 0.000000 2.792477 4.174807 6.157154 4.611568 4.020281 3.297500 1.295008 1.370674 0.000000 4.385029 1.467958 2.424042 2.420528 4.262352 5.825664 3.860033 3.133693 3.826610 0.000000 5.819869 2.415523 1.471528 2.419352 5.418434 7.273380 5.168373 4.607290 5.322345 1.573370 0.000000 4.175112 2.552520 3.476817 1.485706 4.169061 5.345801 3.045066 2.531225 3.247046 1.553258 2.469226 0.000000 4.843393 1.497027 1.485859 3.456848 3.937467 6.404196 5.956631 4.479465 5.571186 2.423770 2.414357 3.398125 0.000000 6.254478 3.448001 2.537296 1.477714 5.816577 7.530706 5.198798 4.836424 5.568669 2.468048 1.546122 2.347249 3.360778 0.000000 2.979351 2.959754 4.475025 2.411911 3.078979 3.957635 2.779716 1.475538 2.553152 2.645970 3.805320 1.539159 3.900415 3.672140 0.000000 5.428808 2.444878 2.437744 4.980794 4.472397 7.010176 7.062907 5.482657 6.517902 3.620869 3.617623 4.799528 1.527011 4.769483 5.188112 0.000000 4.808734 2.495096 2.501597 3.282118 3.571057 6.198543 6.284721 4.597555 5.873042 3.285317 3.279699 3.626132 1.533373 3.584894 3.746827 2.563387 0.000000 1.878806 3.934641 6.266916 6.209132 2.914509 2.850038 4.519593 2.994448 3.292724 4.665599 6.140141 4.977848 5.151990 6.957766 4.226243 5.340373 5.604412 0.000000 2.834249 3.223215 5.412836 6.034916 3.310730 4.132852 4.988852 3.525911 3.944462 4.116522 5.443277 4.855355 4.359765 6.507773 4.493590 4.301766 5.122907 1.402292 0.000000 2.805701 5.304320 7.631926 7.446434 4.061397 3.049015 5.073839 3.945959 3.847655 5.923357 7.433755 6.149015 6.548063 8.233225 5.327172 6.669591 6.995522 1.404300 2.483994 0.000000 4.138396 4.273288 6.230793 7.219639 4.673307 5.243991 5.922065 4.786336 4.951443 5.084941 6.299150 6.005268 5.315635 7.520002 5.806986 4.967037 6.271121 2.398661 1.413616 2.837804 0.000000 4.118394 5.978359 8.205576 8.417751 5.222249 4.452313 5.994293 5.099253 4.877210 6.612980 8.057925 7.077223 7.194245 9.033325 6.463662 7.088720 7.852106 2.401230 2.843562 1.410052 2.446150 0.000000 4.666284 5.569972 7.608818 8.338105 5.492540 5.395012 6.387718 5.466891 5.369297 6.273305 7.577141 7.034711 6.685945 8.735600 6.687245 6.368978 7.559846 2.788226 2.472131 2.467875 1.420018 1.421895 0.000000 6.183157 6.787238 8.639762 9.641264 6.965338 6.857764 7.641976 6.913780 6.717746 7.449896 8.645208 8.336244 7.822517 9.903981 8.116623 7.330753 8.818555 4.305248 3.862448 3.852474 2.556303 2.548617 1.517038 0.000000 4.570396 2.073374 3.176563 3.333301 4.774020 5.965450 3.580739 3.273213 3.597861 1.102017 2.257891 2.209483 3.238417 3.273192 3.210855 4.147183 4.289424 4.481797 3.866943 5.604506 4.622304 6.131323 5.724679 6.800216 0.000000 6.621822 3.174709 2.070417 3.329559 6.352348 8.081759 5.595204 5.346515 5.863116 2.256438 1.102224 3.262217 3.230484 2.213293 4.692667 4.147030 4.284972 6.714039 5.904001 7.940364 6.562132 8.416870 7.817130 8.742702 2.466129 0.000000 4.754071 3.426311 4.242464 2.126695 5.041486 5.762617 2.489407 2.872161 3.114498 2.175709 2.980440 1.109193 4.371739 2.741539 2.181518 5.720592 4.715808 5.431508 5.377525 6.453906 6.413480 7.327123 7.327613 8.567837 2.370288 3.478003 0.000000 6.929097 4.050557 2.641296 2.096197 6.267788 8.207047 6.213067 5.674865 6.526483 3.358479 2.213750 3.280288 3.554898 1.100355 4.413084 4.887540 3.512510 7.719047 7.233393 9.042160 8.263006 9.862217 9.533235 10.701676 4.244713 2.829956 3.781070 0.000000 6.919927 4.268668 3.419154 2.127500 6.677016 8.117698 5.190407 5.298165 5.797050 3.039207 2.194679 2.781218 4.363564 1.110885 4.207084 5.718859 4.688570 7.563598 7.146554 8.760912 8.086815 9.523459 9.238453 10.356272 3.563365 2.396693 2.724170 1.812159 0.000000 3.604357 4.036695 5.325859 2.670669 3.797052 4.192043 2.802331 2.114845 2.854680 3.563880 4.549522 2.162769 4.866893 4.073766 1.106438 6.214565 4.519608 5.033788 5.477730 5.988772 6.786650 7.198765 7.564047 9.005259 4.095134 5.411410 2.452419 4.757240 4.450082 0.000000 2.822494 2.763303 4.231258 2.594172 2.352987 3.907105 3.830237 2.073754 3.383325 2.928895 3.921876 2.171756 3.405344 3.839442 1.104389 4.637809 2.931622 4.230123 4.438600 5.435344 5.820892 6.600154 6.783280 8.238379 3.699642 4.934379 3.088122 4.361211 4.602719 1.804156 0.000000 4.918905 2.746096 3.405195 5.481582 3.876364 6.437739 7.166461 5.362863 6.441181 4.140908 4.456249 5.177646 2.169880 5.527053 5.250608 1.103502 2.795638 4.793962 3.833691 6.078242 4.530401 6.513417 5.866722 6.874299 4.632092 5.074182 6.142364 5.685744 6.508969 6.282436 4.589336 0.000000 5.762125 2.637806 2.662456 5.406398 5.068829 7.369023 7.074832 5.713121 6.570015 3.640843 3.656232 5.036978 2.167346 5.033129 5.583761 1.102071 3.508018 5.346615 4.128758 6.600474 4.529037 6.828920 5.940890 6.750218 3.888872 3.915916 5.814852 5.284820 5.845879 6.651160 5.218352 1.802214 0.000000 6.399447 3.408308 2.695424 5.480715 5.296460 7.950230 8.025802 6.453819 7.535333 4.439324 4.097473 5.554260 2.165134 5.118433 6.008043 1.103012 2.838760 6.401136 5.376323 7.726034 5.988184 8.134313 7.381964 8.275904 5.043742 4.572364 6.492233 5.005695 6.087359 6.974137 5.383432 1.791188 1.792899 0.000000 5.821714 3.447666 2.819644 4.027551 4.471590 7.176164 7.359771 5.697279 6.975950 4.207270 3.873094 4.600044 2.170701 4.103259 4.799711 2.778552 1.104062 6.580559 6.025033 7.966327 7.090093 8.774515 8.409505 9.605450 5.204801 4.783686 5.661573 3.743567 5.206710 5.498056 3.961519 3.077637 3.799667 2.605737 0.000000 4.873800 2.786158 2.718056 2.367477 3.794140 6.149907 5.800932 4.314547 5.562467 3.108124 3.055335 3.014251 2.185413 2.900013 3.182828 3.514143 1.102714 5.905788 5.591525 7.270913 6.821214 8.232982 8.058565 9.375421 4.197155 4.136957 4.072387 2.822667 3.978254 3.775407 2.455942 3.825858 4.337088 3.814016 1.794601 0.000000 4.106173 2.716189 3.443180 3.888878 2.682460 5.423764 6.257605 4.310113 5.647590 3.756267 4.128563 3.984091 2.166676 4.468433 3.680810 2.849434 1.104215 4.999685 4.675324 6.348669 5.889472 7.268333 7.092505 8.406691 4.668887 5.140428 5.090225 4.507230 5.543504 4.459274 2.697893 2.636286 3.826035 3.265471 1.798309 1.795612 0.000000 2.963752 2.202910 4.345391 5.212530 2.988350 4.490966 4.955958 3.357965 4.049806 3.279278 4.489975 4.170475 3.267293 5.591915 3.989994 3.267375 4.107135 2.183125 1.096486 3.470287 2.199289 3.939539 3.473157 4.753963 3.217104 5.011636 4.830857 6.250531 6.306876 5.056648 3.823154 2.907559 3.171015 4.357771 4.993554 4.623800 3.771231 0.000000 2.902314 5.997149 8.345665 7.783404 4.299517 2.534088 5.120471 4.099116 3.895132 6.529699 8.073899 6.513699 7.243844 8.715133 5.503282 7.492237 7.519037 2.176749 3.463884 1.094270 3.931718 2.197566 3.470291 4.744692 6.271654 8.642457 6.768137 9.525541 9.217286 5.988737 5.640757 6.879144 7.517594 8.535074 8.508719 7.691722 6.811884 4.356346 0.000000 5.001235 4.330201 5.968469 7.424444 5.313150 6.232326 6.552517 5.480276 5.704779 5.155377 6.160039 6.298335 5.188733 7.515996 6.330448 4.620158 6.319642 3.394763 2.167581 3.933458 1.095667 3.440192 2.179955 2.763138 4.665209 6.294270 6.722996 8.207039 8.079331 7.367494 6.313671 4.303255 3.990916 5.566559 7.035970 6.956626 6.070077 2.523087 5.027341 0.000000 4.972066 7.058704 9.289859 9.404121 6.154891 5.020005 6.669815 5.961762 5.591359 7.639472 9.101689 8.038056 8.288345 10.051447 7.376202 8.173540 8.923281 3.398308 3.939548 2.166691 3.440484 1.095988 2.182373 2.750577 7.114915 9.434750 8.217813 10.903666 10.500715 8.033583 7.554693 7.578736 7.896604 9.211553 9.848823 9.282987 8.312036 5.035467 2.526777 4.347683 0.000000 6.662629 7.313684 9.162797 9.984723 7.617220 7.237475 7.599238 7.187433 6.782671 7.789344 9.010440 8.613209 8.452972 10.235331 8.444226 8.082985 9.491906 4.811456 4.493086 4.214530 3.267338 2.886621 2.174525 1.106103 7.025200 9.029740 8.705618 11.101475 10.581355 9.272138 8.699463 7.715665 7.451763 9.058207 10.330571 9.961995 9.133064 5.397996 4.999565 3.497819 2.841680 0.000000 6.679573 6.693605 8.323678 9.677883 7.277389 7.545711 8.071418 7.310155 7.214132 7.385596 8.429339 8.441067 7.597484 9.785760 8.387129 6.955461 8.708236 4.826716 4.075231 4.647120 2.663752 3.470849 2.180719 1.102638 6.731733 8.439860 8.708038 10.536097 10.246408 9.344213 8.468972 6.575928 6.264827 7.830729 9.416974 9.335182 8.386735 4.779602 5.625300 2.409464 3.821733 1.784635 0.000000 6.650924 7.581838 9.472586 10.475505 7.394260 7.170119 8.469102 7.617049 7.464935 8.350265 9.561612 9.192817 8.555200 10.803559 8.850269 7.981000 9.456829 4.815239 4.527053 4.188520 3.310957 2.844326 2.175992 1.105590 7.769160 9.716698 9.477234 11.568060 11.307844 9.719425 8.895212 7.408676 7.470185 8.887633 10.209712 10.060350 8.949858 5.455908 4.959315 3.569187 2.762326 1.778025 1.785556 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3191039 0.1592391 0.1347749</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= 283 283 283 283 283 MxSgAt= 44 MxSgA2= 44.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 17766 NPrTT= 89816 LenC2= 15393 LenP2D= 47352.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 2 Len= 12</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 288 RedAO= T EigKep= 7.84D-04 NBF= 288</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 278 278 278 279 281 MxSgAt= 44 MxSgA2= 44.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1539.89678386111</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1539.49273139411</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.404052466991</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1540.32818995245</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.835458558334</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1539.94991168826</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.378278264187</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1540.58373324282</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.633821554555</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1540.63292615246</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.049192909642</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1540.64481346560</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.011887313141</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1540.64607725155</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001263785952</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1540.64610978908</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000032537534</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1540.64612672295</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000016933862</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1540.64600013903</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000126583913</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1540.64599716217</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000002976867</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1540.64600151473</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004352560</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1540.64600139623</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000118496</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1540.64600171685</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000320617</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1540.64600173500</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000018149</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1540.64600173621</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001211</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1540.64600173639</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000181</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1540.64600173642</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000036</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">-1540.64600174</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">19</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.536943622419e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-8.651507611344e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.056471160505e+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=878306102.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      270926 IEndB=      270926 NGot=   939524096 MDV=    73286635</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=    73286635 LenY=    73203250</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=  41616 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">1.53510192e+00 1.86771307e+00 8.44292030e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="44">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="44">16 8 8 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.034076895 0.009886570 0.105889877</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013491090 0.012756179 -0.002673927</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.024301515 0.008915670 -0.006130665</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006111766 -0.017953095 0.000110291</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.122934514 -0.003070316 -0.130370472</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.186135648 -0.026423456 -0.040724361</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.026332093 -0.094516816 0.071977535</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.045644714 -0.042620947 -0.008269796</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.056332521 0.105918641 -0.044315455</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005762046 -0.000630563 0.016347776</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008050655 -0.008312690 0.004179055</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008256122 -0.008935910 0.020224546</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005579682 0.006565508 -0.002871452</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002061634 -0.014762439 0.000275041</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002172801 -0.002716379 -0.008192340</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005404023 0.009673113 -0.004972101</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.014174574 0.002890369 -0.016735331</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006055805 0.056548948 0.042185865</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.016943417 -0.009921575 -0.012549905</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.017887058 -0.011074693 -0.005274525</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000825464 0.000465140 0.000609627</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000998454 0.001323206 0.000084291</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001059152 0.004937421 0.003291376</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001528395 0.011633626 0.008298899</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001558131 -0.007809712 0.000381490</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006415135 -0.003862636 0.002456387</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000181942 0.009120075 -0.008376865</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008561989 0.002853643 -0.000535668</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006481016 0.001767740 -0.002792644</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001879347 0.005725177 0.005154665</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007943807 -0.000778388 0.010318474</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003716245 0.002743406 -0.003557746</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000618696 -0.002002862 0.004108615</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001320789 -0.001742066 -0.003338827</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005763318 0.001352886 -0.002279784</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001491576 -0.003924163 0.000979054</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005496705 0.001106349 0.001508589</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005169475 0.000803145 0.002664615</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001959830 -0.000916834 -0.000501221</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003788598 0.001728164 0.000731638</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003486783 0.001885713 0.001390146</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001868313 -0.000298913 0.002993918</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003504119 -0.000570774 -0.000723897</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002590762 0.002244541 -0.000974786</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.186135648</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.031063597</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">-1540.75157743067</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1540.75161804537</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000040614699</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1540.75161502613</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000003019233</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1540.75161834102</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003314885</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1540.75161839437</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000053350</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1540.75161843215</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000037780</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1540.75161843626</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004115</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1540.75161843676</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000498</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1540.75161843678</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000017</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1540.75161843682</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000039</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">-1540.75161844</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">1.534471542938e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-8.480214680692e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.972998632904e+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=878306102.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      270926 IEndB=      270926 NGot=   939524096 MDV=    73286635</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=    73286635 LenY=    73203250</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=  41616 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="288">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288</array>
                     <array dataType="xsd:string" dictRef="x:label" size="288">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="288">-88.318726 -18.793000 -18.790778 -18.789162 -18.785023 -18.780312 -18.779195 -14.126362 -14.085556 -10.014107 -9.976719 -9.975908 -9.975363 -9.969597 -9.957110 -9.956003 -9.950366 -9.945527 -9.941492 -9.936214 -9.936180 -9.914552 -9.894460 -9.882643 -7.909698 -5.929582 -5.927881 -5.926868 -1.053685 -0.997502 -0.996176 -0.953242 -0.910910 -0.904728 -0.869710 -0.819257 -0.747792 -0.745584 -0.729180 -0.711189 -0.680826 -0.678300 -0.662653 -0.633187 -0.628011 -0.584914 -0.575954 -0.563713 -0.551240 -0.537054 -0.515160 -0.501304 -0.484550 -0.476002 -0.458572 -0.452285 -0.447729 -0.443296 -0.435757 -0.424458 -0.416498 -0.414974 -0.412296 -0.408176 -0.401527 -0.399008 -0.396934 -0.388259 -0.386759 -0.365021 -0.362024 -0.356165 -0.350310 -0.346550 -0.345429 -0.344251 -0.341755 -0.338644 -0.332261 -0.321069 -0.303232 -0.301223 -0.287931 -0.281522 -0.269377 -0.268293 -0.260180 -0.258650 -0.256761 -0.247143 -0.234662 -0.233538 -0.211774 -0.200810 -0.130288 -0.106614 -0.091810 -0.069433 -0.043731 -0.006798 -0.002973 0.019048 0.039644 0.046403 0.065835 0.073055 0.075812 0.087694 0.089494 0.094542 0.101745 0.104026 0.112831 0.113053 0.120187 0.124803 0.127983 0.131205 0.132338 0.134526 0.140415 0.148558 0.151256 0.155539 0.158432 0.160739 0.168999 0.175700 0.179777 0.183069 0.191508 0.192142 0.197708 0.200766 0.206713 0.207739 0.219078 0.226168 0.227527 0.233309 0.246122 0.255547 0.261881 0.263160 0.267259 0.278248 0.287076 0.297967 0.302496 0.308044 0.315905 0.320924 0.325624 0.329617 0.331906 0.333871 0.340048 0.343058 0.344244 0.354954 0.357809 0.362695 0.364262 0.369576 0.373468 0.383428 0.387835 0.395778 0.399418 0.401390 0.405016 0.410725 0.420218 0.428989 0.434885 0.450670 0.452273 0.460865 0.472263 0.479803 0.483441 0.488445 0.514952 0.517654 0.530707 0.550302 0.559730 0.573034 0.592605 0.594940 0.597887 0.608991 0.629845 0.640134 0.651726 0.658915 0.674483 0.695787 0.706743 0.719315 0.730462 0.738926 0.752655 0.775759 0.791128 0.800602 0.817509 0.826027 0.848380 0.865572 0.870441 0.879991 0.889242 0.895090 0.895984 0.921867 0.935365 0.937524 0.949322 0.952993 0.967664 0.979771 0.986911 0.999517 1.012392 1.023895 1.028368 1.044705 1.047157 1.053018 1.066292 1.080797 1.089352 1.101459 1.110054 1.115751 1.135489 1.147975 1.152737 1.171551 1.179518 1.186962 1.212212 1.226626 1.246087 1.255966 1.275321 1.291227 1.304614 1.338884 1.383156 1.405575 1.473679 1.490181 1.527334 1.578077 1.608501 1.736654 1.815251 1.836118 5.063392 5.085965 5.147716 7.372153 22.267067 22.398276 22.470551 22.502270 22.523279 22.549513 22.571942 22.589132 22.607580 22.628175 22.630998 22.638132 22.651581 22.682971 22.762240 31.272075 31.424732 41.417647 41.431452 41.461179 41.522889 41.559339 41.564452 191.610244</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="288">121.098172 29.117407 29.118301 29.118123 29.116622 29.117628 29.116736 22.049386 22.045563 15.962696 15.958194 15.958327 15.953119 15.958002 15.957442 15.956372 15.956731 15.954346 15.953626 15.954439 15.955329 15.955857 15.954901 15.954622 18.407377 17.469231 17.476226 17.476633 2.433421 2.267205 2.572402 2.434950 2.748148 2.866288 2.359175 1.538611 1.682509 1.692053 1.716204 1.626521 2.126452 1.736993 1.791314 1.366288 2.011910 1.477991 1.823527 1.648042 1.629582 1.688728 1.744126 1.581112 1.314784 1.695889 1.984474 1.464292 1.578592 1.429118 1.597764 1.480565 1.561196 1.705993 1.823515 1.562172 1.444350 1.343280 1.108252 1.624626 1.253073 1.206896 1.379410 1.453190 1.250830 1.608579 1.419042 1.357819 1.513850 1.371344 1.353970 1.249308 1.856042 2.138809 2.360711 2.200391 2.104137 2.128595 2.185625 1.393398 1.698953 1.957520 2.271291 2.310383 2.306018 2.552765 3.152379 2.515004 2.312351 1.403706 2.461797 2.815243 2.859261 2.019610 2.014021 2.097424 1.711044 1.717928 1.327696 1.501766 1.375779 1.590483 1.689467 1.559678 1.817555 1.440036 1.305063 1.389534 1.542265 1.519448 1.359407 1.212465 1.404367 1.647853 1.757606 1.487239 1.458060 1.025219 1.554932 1.440527 1.270781 1.439863 1.452093 1.423303 1.544286 1.931916 1.511505 1.430845 1.489429 1.489711 1.547602 1.805493 1.189017 1.523602 1.601329 1.698874 1.957394 1.541434 1.805528 1.760261 1.950451 1.407612 2.200966 2.131030 1.422552 1.959291 2.153201 2.073931 1.735229 1.941606 1.701535 2.044026 2.058055 1.953442 2.145627 1.892578 1.893538 2.424352 2.234342 2.279006 2.115845 1.799728 1.790952 2.047084 1.979007 1.986171 1.996984 2.258817 2.058982 1.986730 2.231888 1.945563 2.138621 1.884162 1.744548 2.130333 2.081084 2.080786 2.161595 2.463191 2.275864 2.847624 2.648362 2.406824 2.333597 2.247645 2.329144 2.306870 2.341368 2.337868 2.453638 2.373847 2.420615 2.482276 2.523111 2.656618 2.561433 2.780559 2.643873 2.697766 2.798654 2.862429 3.030321 2.630090 2.939852 2.764551 2.841889 2.964879 2.899380 2.994773 2.949222 2.885592 2.969017 3.019072 2.947949 2.972798 2.882728 2.870739 2.944295 2.973616 2.564241 3.079323 2.989918 2.932778 2.718612 2.779330 2.952261 3.117044 2.987399 2.993318 2.901104 2.843839 2.876625 2.950162 3.137116 2.966002 2.818750 2.820658 2.802644 2.984992 3.352628 3.280266 3.158123 3.046447 4.460535 3.385235 3.208685 4.740274 4.827961 5.070080 5.331915 5.254288 13.846132 13.859065 13.851796 29.736639 57.407812 57.412931 57.411034 57.411806 57.413267 57.407251 57.397925 57.402537 57.386309 57.382178 57.383574 57.377824 57.396477 57.396644 57.384647 80.099433 80.052739 105.854290 105.852262 105.848803 105.846377 105.841426 105.844229 495.398413</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.534471542938D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT18270S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-04-25T02:54:08.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="44">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="44">S O O O O O O N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="44">1.169143 -0.322533 -0.266960 -0.252402 -0.566513 -0.508406 -0.206751 -0.387023 0.094531 -0.165761 -0.147467 -0.071726 0.417280 -0.337559 -0.401647 -0.743601 -0.768115 -0.097113 -0.170127 -0.258214 -0.442857 -0.346513 0.489854 -0.816572 0.260982 0.266874 0.297719 0.218387 0.231723 0.287478 0.276153 0.225382 0.233309 0.244287 0.235286 0.219015 0.301005 0.311576 0.282786 0.251948 0.250271 0.242245 0.231509 0.239116</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="89">-18.78031 -18.77919 -14.12636 -14.08556 -10.01411 -9.97672 -9.97591 -9.97536 -9.96960 -9.95711 -9.95600 -9.95037 -9.94553 -9.94149 -9.93621 -9.93618 -9.91455 -9.89446 -9.88264 -7.90970 -5.92958 -5.92788 -5.92687 -1.05368 -0.99750 -0.99618 -0.95324 -0.91091 -0.90473 -0.86971 -0.81926 -0.74779 -0.74558 -0.72918 -0.71119 -0.68083 -0.67830 -0.66265 -0.63319 -0.62801 -0.58491 -0.57595 -0.56371 -0.55124 -0.53705 -0.51516 -0.50130 -0.48455 -0.47600 -0.45857 -0.45228 -0.44773 -0.44330 -0.43576 -0.42446 -0.41650 -0.41497 -0.41230 -0.40818 -0.40153 -0.39901 -0.39693 -0.38826 -0.38676 -0.36502 -0.36202 -0.35616 -0.35031 -0.34655 -0.34543 -0.34425 -0.34176 -0.33864 -0.33226 -0.32107 -0.30323 -0.30122 -0.28793 -0.28152 -0.26938 -0.26829 -0.26018 -0.25865 -0.25676 -0.24714 -0.23466 -0.23354 -0.21177 -0.20081</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="194">-0.13029 -0.10661 -0.09181 -0.06943 -0.04373 -0.00680 -0.00297 0.01905 0.03964 0.04640 0.06584 0.07305 0.07581 0.08769 0.08949 0.09454 0.10175 0.10403 0.11283 0.11305 0.12019 0.12480 0.12798 0.13121 0.13234 0.13453 0.14042 0.14856 0.15126 0.15554 0.15843 0.16074 0.16900 0.17570 0.17978 0.18307 0.19151 0.19214 0.19771 0.20077 0.20671 0.20774 0.21908 0.22617 0.22753 0.23331 0.24612 0.25555 0.26188 0.26316 0.26726 0.27825 0.28708 0.29797 0.30250 0.30804 0.31591 0.32092 0.32562 0.32962 0.33191 0.33387 0.34005 0.34306 0.34424 0.35495 0.35781 0.36270 0.36426 0.36958 0.37347 0.38343 0.38783 0.39578 0.39942 0.40139 0.40502 0.41072 0.42022 0.42899 0.43489 0.45067 0.45227 0.46086 0.47226 0.47980 0.48344 0.48845 0.51495 0.51765 0.53071 0.55030 0.55973 0.57303 0.59260 0.59494 0.59789 0.60899 0.62984 0.64013 0.65173 0.65892 0.67448 0.69579 0.70674 0.71932 0.73046 0.73893 0.75266 0.77576 0.79113 0.80060 0.81751 0.82603 0.84838 0.86557 0.87044 0.87999 0.88924 0.89509 0.89598 0.92187 0.93537 0.93752 0.94932 0.95299 0.96766 0.97977 0.98691 0.99952 1.01239 1.02390 1.02837 1.04471 1.04716 1.05302 1.06629 1.08080 1.08935 1.10146 1.11005 1.11575 1.13549 1.14798 1.15274 1.17155 1.17952 1.18696 1.21221 1.22663 1.24609 1.25597 1.27532 1.29123 1.30461 1.33888 1.38316 1.40558 1.47368 1.49018 1.52733 1.57808 1.60850 1.73665 1.81525 1.83612 5.06339 5.08597 5.14772 7.37215 22.26707 22.39828 22.47055 22.50227 22.52328 22.54951 22.57194 22.58913 22.60758 22.62818 22.63100 22.63813 22.65158 22.68297 22.76224 31.27208 31.42473 41.41765 41.43145 41.46118 41.52289 41.55934 41.56445 191.61024</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="288">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288</array>
                        <array dataType="xsd:string"
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                        </list>
                     </module>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                     <module cmlx:templateRef="l601.grossorbpop">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="288">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="288">1   S  1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   N  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  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S|38  H  1S|2S|39  H  1S|2S|40  H  1S|2S|41  H  1S|2S|42  H  1S|2S|43  H  1S|2S|44  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="288">0.74107 1.22731 0.97850 1.00443 1.15068 0.57872 1.79616 1.79707 1.79669 0.20792 0.21004 0.20921 0.70295 0.69020 0.69417 0.25429 0.54326 0.42915 1.13240 0.85931 0.94061 0.94320 1.16270 1.14327 1.10161 0.38889 0.36946 0.28265 1.13243 0.85928 0.94778 0.92496 1.11462 1.16066 1.12741 0.36866 0.33627 0.30218 1.13245 0.85929 0.94872 0.92884 0.96462 1.24059 1.18829 0.19358 0.42192 0.38703 1.13287 0.85886 0.98135 1.02209 1.05423 1.21496 0.98938 0.40032 0.49384 0.36485 1.13289 0.85883 0.98557 1.01312 0.82556 1.21050 1.21866 0.28218 0.48118 0.47885 1.13275 0.85891 0.99070 0.93463 1.15620 0.98665 1.14617 0.41091 0.26355 0.38032 1.15978 0.83045 0.86437 0.77949 1.01475 0.97381 0.91315 0.29277 0.31742 0.14718 1.16051 0.82959 0.96501 0.83485 0.90350 0.95411 0.82504 0.22691 0.11960 0.08486 1.17447 0.81397 0.74611 0.55608 0.88016 0.79953 0.86583 0.06738 0.06994 0.16323 1.17448 0.81398 0.74856 0.54613 0.86227 0.84091 0.83974 0.12596 0.04758 0.12716 1.17447 0.81397 0.74541 0.56000 0.83414 0.83362 0.87623 -0.02089 0.09421 0.10473 1.17476 0.81380 0.77883 0.40827 0.68105 0.89211 0.82200 0.05226 0.02685 -0.00690 1.17442 0.81409 0.74788 0.62208 0.75784 0.90470 0.92703 0.08259 0.10393 0.19975 1.17428 0.81413 0.73439 0.68835 0.85049 0.87756 0.92495 0.10450 0.10193 0.16099 1.17421 0.81426 0.72813 0.69157 0.92580 0.86312 0.93841 0.20609 0.13252 0.22897 1.17420 0.81428 0.72503 0.70371 0.93226 0.93304 0.86895 0.19579 0.21171 0.13808 1.17446 0.81387 0.75340 0.58165 0.95834 0.78525 0.82815 -0.06917 0.07517 0.13099 1.17439 0.81393 0.75891 0.55371 0.94166 0.86861 0.80391 0.06926 0.07739 0.15556 1.17439 0.81403 0.75643 0.55415 0.94902 0.86123 0.80307 0.15246 0.06965 0.13302 1.17441 0.81404 0.75410 0.55531 0.93595 0.85963 0.81193 0.17172 0.13843 0.19332 1.17439 0.81406 0.75292 0.55711 0.93222 0.86320 0.81592 0.10263 0.13214 0.18785 1.17447 0.81404 0.76393 0.38739 0.91629 0.84908 0.79130 -0.22991 -0.01479 0.09338 1.17418 0.81433 0.72326 0.73563 0.93959 0.88778 0.90888 0.25337 0.16604 0.19527 0.51638 0.23325 0.51623 0.24030 0.51214 0.21738 0.51109 0.23834 0.51285 0.28072 0.50444 0.21210 0.50058 0.21979 0.50716 0.26863 0.50831 0.25981 0.50719 0.26280 0.50778 0.27719 0.50655 0.23266 0.50459 0.24635 0.49906 0.17180 0.50527 0.20080 0.51443 0.23747 0.51346 0.23927 0.50592 0.25266 0.51063 0.25962 0.50651 0.25490</matrix>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="44">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="44">S O O O O O O N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="44">0.988175 -0.324082 -0.274246 -0.265323 -0.512748 -0.487327 -0.260804 -0.293160 0.096030 -0.136708 -0.126761 -0.015897 0.356975 -0.334319 -0.431574 -0.703080 -0.697039 -0.032102 -0.217329 -0.267459 -0.408842 -0.332448 0.454817 -0.798337 0.250374 0.243469 0.270490 0.250578 0.206426 0.283460 0.279623 0.224206 0.231882 0.230007 0.215035 0.260786 0.249059 0.329142 0.293931 0.248107 0.247263 0.241417 0.229744 0.238590</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">1.38991409e+00 1.73424834e+00 1.23513431e+00</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">3.5328 4.4080 3.1394</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">6.4628</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-153.1513 -130.5465 -153.7504</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-13.4772 -1.7771 10.3625</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-7.3353 15.2696 -7.9343 -13.4772 -1.7771 10.3625</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-41.9484 -0.2605 56.0722 -26.6255 -9.1166 41.7336 19.0712 -8.4382 65.7469 -41.2453</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-4868.3812 -4689.4294 -1765.9423 798.2989 329.3871 791.0116 -267.6415 371.4945 -428.1538 -1407.2606 -1046.1211 -1052.6688 -132.7069 117.6340 270.6606</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">-1540.7516184</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">9.232E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">2.413E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-5.4536087,11.3525613,-5.8989526,-10.0199884,-1.3211986,7.7042767</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C15H20N2O6S1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">1.3899141 1.7342483 1.2351343</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="S"
                        id="a1"
                        x3="-1.89342353"
                        y3="0.34222213"
                        z3="-1.11735504">
                     <property dictRef="cc:force">
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                  <bond atomRefs2="a15 a30" order="S"/>
                  <bond atomRefs2="a15 a31" order="S"/>
                  <bond atomRefs2="a16 a32" order="S"/>
                  <bond atomRefs2="a16 a34" order="S"/>
                  <bond atomRefs2="a16 a33" order="S"/>
                  <bond atomRefs2="a17 a37" order="S"/>
                  <bond atomRefs2="a17 a35" order="S"/>
                  <bond atomRefs2="a17 a36" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a38" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a39" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a40" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
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               <property dictRef="cml:molmass">
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               <formula convention="iupac:inchi"
                        inline="InChI=1S/C15H20N2O6S/c1-10-4-6-11(7-5-10)24(19,20)17(16-18)8-12-14-13(9-21-12)22-15(2,3)23-14/h4-7,12-14H,8-9H2,1-3H3">
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      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
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               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2034</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000282292</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">25-Apr-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
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               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">126</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C15H20N2O6S)]</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"
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                      id="zmat"
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                        y3="2.26836"
                        z3="0.29186"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-2.83439"
                        y3="2.43114"
                        z3="0.5022"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-0.24268"
                        y3="3.4124"
                        z3="1.11321"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-2.67522"
                        y3="3.57195"
                        z3="1.31551"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-1.3847"
                        y3="4.07825"
                        z3="1.63174"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-1.24009"
                        y3="5.30349"
                        z3="2.5145"/>
                  <atom elementType="H"
                        id="a25"
                        x3="1.62521"
                        y3="-0.7909"
                        z3="1.57035"/>
                  <atom elementType="H"
                        id="a26"
                        x3="3.92437"
                        y3="-1.65189"
                        z3="1.33729"/>
                  <atom elementType="H"
                        id="a27"
                        x3="0.69545"
                        y3="-2.93194"
                        z3="1.15834"/>
                  <atom elementType="H"
                        id="a28"
                        x3="3.87237"
                        y3="-3.48877"
                        z3="-0.81488"/>
                  <atom elementType="H"
                        id="a29"
                        x3="3.22531"
                        y3="-3.88757"
                        z3="0.83017"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-0.86733"
                        y3="-3.09064"
                        z3="-0.72498"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-0.04584"
                        y3="-1.73817"
                        z3="-1.59155"/>
                  <atom elementType="H"
                        id="a32"
                        x3="2.67093"
                        y3="1.93507"
                        z3="-2.02573"/>
                  <atom elementType="H"
                        id="a33"
                        x3="3.65378"
                        y3="1.78344"
                        z3="-0.52274"/>
                  <atom elementType="H"
                        id="a34"
                        x3="4.35227"
                        y3="1.32301"
                        z3="-2.10849"/>
                  <atom elementType="H"
                        id="a35"
                        x3="3.37681"
                        y3="-0.76131"
                        z3="-3.33076"/>
                  <atom elementType="H"
                        id="a36"
                        x3="2.25527"
                        y3="-1.84517"
                        z3="-2.44308"/>
                  <atom elementType="H"
                        id="a37"
                        x3="1.66736"
                        y3="-0.26821"
                        z3="-3.06899"/>
                  <atom elementType="H"
                        id="a38"
                        x3="0.5132"
                        y3="1.73195"
                        z3="-0.08748"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-3.81993"
                        y3="2.02745"
                        z3="0.25087"/>
                  <atom elementType="H"
                        id="a40"
                        x3="0.75796"
                        y3="3.7879"
                        z3="1.35444"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-3.56558"
                        y3="4.0730"
                        z3="1.71224"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-1.64191"
                        y3="5.11251"
                        z3="3.52719"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-0.18547"
                        y3="5.60688"
                        z3="2.62202"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-1.8005"
                        y3="6.16202"
                        z3="2.10074"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a1 a18" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a25" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a26" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a27" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a14 a29" order="S"/>
                  <bond atomRefs2="a14 a28" order="S"/>
                  <bond atomRefs2="a15 a30" order="S"/>
                  <bond atomRefs2="a15 a31" order="S"/>
                  <bond atomRefs2="a16 a32" order="S"/>
                  <bond atomRefs2="a16 a34" order="S"/>
                  <bond atomRefs2="a16 a33" order="S"/>
                  <bond atomRefs2="a17 a37" order="S"/>
                  <bond atomRefs2="a17 a35" order="S"/>
                  <bond atomRefs2="a17 a36" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a38" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a39" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a40" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a22 a41" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a24 a42" order="S"/>
                  <bond atomRefs2="a24 a44" order="S"/>
                  <bond atomRefs2="a24 a43" order="S"/>
               </bondArray>
               <formula concise="C15H20N2O6S"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">336.23529999999977</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/C15H20N2O6S/c1-10-4-6-11(7-5-10)24(19,20)17(16-18)8-12-14-13(9-21-12)22-15(2,3)23-14/h4-7,12-14H,8-9H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,16,17,21,22,19,20,15,14,23,18,12,11,10,13,9,8,7,5,6,4,3,2,1/E:(2,3)(4,5)(6,7)(19,20)/CRV:4.3,5.3,6.3,7.3,10.3,11.3,16.2,18.1,19.1,20.1/rA:44SOOOO1O1O1NN2CCCCCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s1;;s1;s7s8;s2;s3s10;s4s10;s2s3;s4s11;s8s12;s13;s13;s1;s18;s18;s19;s20;s21s22;s23;s10;s11;s12;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;s19;s20;s21;s22;s24;s24;s24;/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-14353.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=000282292-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000282292</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="44">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="44">32 16 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="44">31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="44">0 0 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="44">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000478 0.000098 0.085606 0.025896</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">NO YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.821914e-05</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">2431.9928952442</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">288</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">668</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">288</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">94</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">94</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S"
                                 id="a1"
                                 x3="-1.893424"
                                 y3="0.342222"
                                 z3="-1.117355">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.770029"
                                 y3="-0.056132"
                                 z3="-0.363042">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="3.966598"
                                 y3="-0.860055"
                                 z3="-0.575261">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="1.793933"
                                 y3="-3.291925"
                                 z3="-0.626759">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-0.846087"
                                 y3="0.338698"
                                 z3="-2.354945">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-3.473995"
                                 y3="0.124985"
                                 z3="-1.38699">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-1.608376"
                                 y3="-2.301476"
                                 z3="1.859804">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="-1.227535"
                                 y3="-1.138155"
                                 z3="0.003447">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="-1.922486"
                                 y3="-1.244919"
                                 z3="1.180049">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.854455"
                                 y3="-1.187776"
                                 z3="0.568168">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.322216"
                                 y3="-1.734171"
                                 z3="0.417758">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.953983"
                                 y3="-2.403913"
                                 z3="0.217778">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.925873"
                                 y3="-0.098659"
                                 z3="-1.313466">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.146825"
                                 y3="-3.200713"
                                 z3="-0.03939">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-0.322658"
                                 y3="-2.135814"
                                 z3="-0.599119">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.430872"
                                 y3="1.330022"
                                 z3="-1.502168">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="2.530483"
                                 y3="-0.792525"
                                 z3="-2.622454">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-1.665578"
                                 y3="1.824059"
                                 z3="0.01497">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-0.364674"
                                 y3="2.268359"
                                 z3="0.29186">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-2.834387"
                                 y3="2.43114"
                                 z3="0.502202">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-0.242681"
                                 y3="3.412395"
                                 z3="1.113207">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-2.675224"
                                 y3="3.571949"
                                 z3="1.315509">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-1.384703"
                                 y3="4.078249"
                                 z3="1.631738">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-1.240085"
                                 y3="5.303492"
                                 z3="2.514501">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.625208"
                                 y3="-0.790901"
                                 z3="1.570354">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="3.924374"
                                 y3="-1.651892"
                                 z3="1.337286">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="0.695449"
                                 y3="-2.931941"
                                 z3="1.158339">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="3.872371"
                                 y3="-3.488771"
                                 z3="-0.814881">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="3.225305"
                                 y3="-3.887573"
                                 z3="0.830167">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-0.867328"
                                 y3="-3.090642"
                                 z3="-0.724983">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-0.045835"
                                 y3="-1.738168"
                                 z3="-1.591552">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="2.670929"
                                 y3="1.935072"
                                 z3="-2.02573">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="3.653775"
                                 y3="1.783438"
                                 z3="-0.522735">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="4.352265"
                                 y3="1.323014"
                                 z3="-2.108487">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="3.376813"
                                 y3="-0.761308"
                                 z3="-3.330764">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="2.255274"
                                 y3="-1.845171"
                                 z3="-2.443079">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="1.667355"
                                 y3="-0.26821"
                                 z3="-3.068992">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="0.513196"
                                 y3="1.731953"
                                 z3="-0.087475">
                              <property dictRef="g:atomicType">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-3.819927"
                                 y3="2.027448"
                                 z3="0.250865">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="0.757962"
                                 y3="3.787903"
                                 z3="1.354444">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-3.565584"
                                 y3="4.073003"
                                 z3="1.712238">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-1.641905"
                                 y3="5.112506"
                                 z3="3.527185">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-0.185474"
                                 y3="5.606884"
                                 z3="2.622021">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-1.800498"
                                 y3="6.162018"
                                 z3="2.100739">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a27" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a14 a29" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a15 a30" order="S"/>
                           <bond atomRefs2="a15 a31" order="S"/>
                           <bond atomRefs2="a16 a32" order="S"/>
                           <bond atomRefs2="a16 a34" order="S"/>
                           <bond atomRefs2="a16 a33" order="S"/>
                           <bond atomRefs2="a17 a37" order="S"/>
                           <bond atomRefs2="a17 a35" order="S"/>
                           <bond atomRefs2="a17 a36" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a38" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a39" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a40" order="S"/>
                           <bond atomRefs2="a22 a23" order="S"/>
                           <bond atomRefs2="a22 a41" order="S"/>
                           <bond atomRefs2="a23 a24" order="S"/>
                           <bond atomRefs2="a24 a42" order="S"/>
                           <bond atomRefs2="a24 a44" order="S"/>
                           <bond atomRefs2="a24 a43" order="S"/>
                        </bondArray>
                        <formula concise="C15H20N2O6S"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">336.23529999999977</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H20N2O6S/c1-10-4-6-11(7-5-10)24(19,20)17(16-18)8-12-14-13(9-21-12)22-15(2,3)23-14/h4-7,12-14H,8-9H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,16,17,21,22,19,20,15,14,23,18,12,11,10,13,9,8,7,5,6,4,3,2,1/E:(2,3)(4,5)(6,7)(19,20)/CRV:4.3,5.3,6.3,7.3,10.3,11.3,16.2,18.1,19.1,20.1/rA:44SOOOO1O1O1NN2CCCCCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s1;;s1;s7s8;s2;s3s10;s4s10;s2s3;s4s11;s8s12;s13;s13;s1;s18;s18;s19;s20;s21s22;s23;s10;s11;s12;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;s19;s20;s21;s22;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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2.822668 3.978254 3.775407 2.455942 3.825858 4.337088 3.814016 1.794601 0.000000 4.106174 2.716189 3.443181 3.888879 2.682460 5.423764 6.257605 4.310113 5.647590 3.756267 4.128563 3.984091 2.166676 4.468433 3.680811 2.849434 1.104216 4.999685 4.675324 6.348669 5.889472 7.268333 7.092505 8.406692 4.668888 5.140428 5.090225 4.507230 5.543504 4.459273 2.697893 2.636287 3.826036 3.265472 1.798309 1.795612 0.000000 2.963752 2.202910 4.345391 5.212530 2.988349 4.490966 4.955957 3.357965 4.049806 3.279277 4.489974 4.170475 3.267293 5.591914 3.989994 3.267375 4.107135 2.183125 1.096486 3.470287 2.199289 3.939540 3.473157 4.753963 3.217104 5.011635 4.830857 6.250531 6.306875 5.056648 3.823154 2.907559 3.171015 4.357771 4.993553 4.623800 3.771230 0.000000 2.902314 5.997149 8.345665 7.783404 4.299517 2.534088 5.120471 4.099116 3.895132 6.529698 8.073899 6.513699 7.243844 8.715133 5.503282 7.492237 7.519037 2.176748 3.463884 1.094270 3.931717 2.197566 3.470290 4.744691 6.271653 8.642456 6.768136 9.525541 9.217286 5.988737 5.640757 6.879145 7.517594 8.535074 8.508719 7.691721 6.811884 4.356346 0.000000 5.001235 4.330201 5.968469 7.424444 5.313149 6.232326 6.552517 5.480277 5.704780 5.155377 6.160039 6.298335 5.188733 7.515996 6.330448 4.620158 6.319642 3.394764 2.167582 3.933458 1.095668 3.440192 2.179956 2.763138 4.665209 6.294270 6.722995 8.207040 8.079330 7.367494 6.313671 4.303255 3.990916 5.566559 7.035970 6.956626 6.070077 2.523088 5.027341 0.000000 4.972066 7.058704 9.289859 9.404121 6.154890 5.020005 6.669814 5.961762 5.591359 7.639471 9.101689 8.038056 8.288345 10.051447 7.376202 8.173539 8.923281 3.398307 3.939548 2.166691 3.440483 1.095988 2.182372 2.750577 7.114915 9.434749 8.217813 10.903666 10.500714 8.033582 7.554692 7.578737 7.896604 9.211553 9.848823 9.282986 8.312036 5.035467 2.526776 4.347683 0.000000 6.662629 7.313684 9.162797 9.984723 7.617219 7.237474 7.599238 7.187433 6.782671 7.789343 9.010439 8.613209 8.452972 10.235331 8.444225 8.082985 9.491906 4.811455 4.493086 4.214530 3.267338 2.886620 2.174525 1.106103 7.025200 9.029740 8.705618 11.101475 10.581354 9.272138 8.699462 7.715665 7.451763 9.058207 10.330570 9.961994 9.133064 5.397996 4.999564 3.497819 2.841679 0.000000 6.679573 6.693605 8.323678 9.677883 7.277389 7.545711 8.071418 7.310155 7.214132 7.385596 8.429339 8.441067 7.597484 9.785760 8.387129 6.955461 8.708236 4.826716 4.075232 4.647120 2.663752 3.470848 2.180719 1.102638 6.731733 8.439859 8.708038 10.536097 10.246408 9.344213 8.468972 6.575928 6.264827 7.830729 9.416974 9.335181 8.386736 4.779602 5.625299 2.409464 3.821733 1.784635 0.000000 6.650924 7.581838 9.472586 10.475506 7.394260 7.170119 8.469102 7.617050 7.464936 8.350265 9.561612 9.192817 8.555200 10.803559 8.850269 7.981000 9.456829 4.815239 4.527054 4.188520 3.310958 2.844326 2.175992 1.105590 7.769160 9.716697 9.477234 11.568060 11.307844 9.719425 8.895212 7.408676 7.470186 8.887634 10.209712 10.060350 8.949858 5.455908 4.959314 3.569187 2.762326 1.778026 1.785556 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C15H20N2O6S</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S"
                                 id="a1"
                                 x3="1.254244"
                                 y3="-1.421434"
                                 z3="1.248968">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.293282"
                                 y3="1.048533"
                                 z3="0.000795">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-3.374163"
                                 y3="2.116061"
                                 z3="-0.21499">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-3.670415"
                                 y3="-1.126879"
                                 z3="-0.395804">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="0.272946"
                                 y3="-0.712534"
                                 z3="2.327425">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="2.089381"
                                 y3="-2.746486"
                                 z3="1.655029">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-0.136278"
                                 y3="-2.845739"
                                 z3="-2.211043">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="0.014309"
                                 y3="-1.872613"
                                 z3="-0.217361">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="0.668921"
                                 y3="-2.398995"
                                 z3="-1.300483">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.941777"
                                 y3="0.394234"
                                 z3="-1.142116">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.340745"
                                 y3="1.100934"
                                 z3="-1.279788">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.287697"
                                 y3="-1.106323"
                                 z3="-0.938936">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.308976"
                                 y3="1.825308"
                                 z3="0.779303">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-4.371287"
                                 y3="-0.038958"
                                 z3="-1.109139">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-1.43437"
                                 y3="-1.907249"
                                 z3="0.060744">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-1.671871"
                                 y3="3.150909"
                                 z3="1.189961">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-2.838034"
                                 y3="1.001815"
                                 z3="1.959638">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="2.414781"
                                 y3="-0.199301"
                                 z3="0.418631">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="1.928759"
                                 y3="1.072879"
                                 z3="0.084321">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="3.734921"
                                 y3="-0.628096"
                                 z3="0.205507">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="2.848537"
                                 y3="1.974058"
                                 z3="-0.498942">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="4.625852"
                                 y3="0.29792"
                                 z3="-0.374996">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="4.199797"
                                 y3="1.606153"
                                 z3="-0.733869">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="5.176287"
                                 y3="2.581751"
                                 z3="-1.363219">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-1.278498"
                                 y3="0.541956"
                                 z3="-2.009687">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-3.472948"
                                 y3="1.645656"
                                 z3="-2.228839">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-2.276729"
                                 y3="-1.606364"
                                 z3="-1.928959">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-5.235526"
                                 y3="0.263738"
                                 z3="-0.49902">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-4.713589"
                                 y3="-0.401015"
                                 z3="-2.102018">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-1.779869"
                                 y3="-2.958348"
                                 z3="0.055891">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-1.562051"
                                 y3="-1.484119"
                                 z3="1.072838">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-0.855637"
                                 y3="2.972426"
                                 z3="1.910808">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-1.274266"
                                 y3="3.66899"
                                 z3="0.302231">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-2.427903"
                                 y3="3.795696"
                                 z3="1.668817">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-3.540227"
                                 y3="1.611984"
                                 z3="2.554256">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-3.362671"
                                 y3="0.098532"
                                 z3="1.606348">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-1.993023"
                                 y3="0.69665"
                                 z3="2.601607">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="0.876971"
                                 y3="1.340085"
                                 z3="0.241246">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="4.045925"
                                 y3="-1.639129"
                                 z3="0.485714">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="2.505143"
                                 y3="2.976741"
                                 z3="-0.776782">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="5.664773"
                                 y3="-0.001456"
                                 z3="-0.554457">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="5.538677"
                                 y3="2.206687"
                                 z3="-2.338649">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="4.715219"
                                 y3="3.569053"
                                 z3="-1.531928">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="6.065129"
                                 y3="2.726571"
                                 z3="-0.721879">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a27" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a14 a29" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a15 a30" order="S"/>
                           <bond atomRefs2="a15 a31" order="S"/>
                           <bond atomRefs2="a16 a32" order="S"/>
                           <bond atomRefs2="a16 a34" order="S"/>
                           <bond atomRefs2="a16 a33" order="S"/>
                           <bond atomRefs2="a17 a37" order="S"/>
                           <bond atomRefs2="a17 a35" order="S"/>
                           <bond atomRefs2="a17 a36" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a38" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a39" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a40" order="S"/>
                           <bond atomRefs2="a22 a23" order="S"/>
                           <bond atomRefs2="a22 a41" order="S"/>
                           <bond atomRefs2="a23 a24" order="S"/>
                           <bond atomRefs2="a24 a42" order="S"/>
                           <bond atomRefs2="a24 a44" order="S"/>
                           <bond atomRefs2="a24 a43" order="S"/>
                        </bondArray>
                        <formula concise="C15H20N2O6S"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">336.23529999999977</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H20N2O6S/c1-10-4-6-11(7-5-10)24(19,20)17(16-18)8-12-14-13(9-21-12)22-15(2,3)23-14/h4-7,12-14H,8-9H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,16,17,21,22,19,20,15,14,23,18,12,11,10,13,9,8,7,5,6,4,3,2,1/E:(2,3)(4,5)(6,7)(19,20)/CRV:4.3,5.3,6.3,7.3,10.3,11.3,16.2,18.1,19.1,20.1/rA:44SOOOO1O1O1NN2CCCCCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s1;;s1;s7s8;s2;s3s10;s4s10;s2s3;s4s11;s8s12;s13;s13;s1;s18;s18;s19;s20;s21s22;s23;s10;s11;s12;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;s19;s20;s21;s22;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3191039 0.1592391 0.1347749</array>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 17766 NPrTT= 89816 LenC2= 15393 LenP2D= 47352.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 2 Len= 12</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 288 RedAO= T EigKep= 7.84D-04 NBF= 288</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 277 278 278 279 280 MxSgAt= 44 MxSgA2= 44.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1539.92301027683</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1538.85805971187</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.064950564959</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1539.84083372201</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.982774010141</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1537.96243039647</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.878403325547</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1540.71444695338</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-2.752016556911</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1540.69469016377</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.019756789612</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1540.72052764286</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.025837479099</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1540.75006764795</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.029540005083</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1540.75133563838</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001267990435</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1540.75155439454</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000218756159</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1540.75158297029</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000028575749</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1540.75168755208</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000104581791</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1540.75168699066</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000561422</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1540.75168815913</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001168474</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1540.75168822240</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000063266</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1540.75168871672</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000494316</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1540.75168874814</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000031423</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1540.75168875183</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003688</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1540.75168875230</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000476</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1540.75168875243</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000131</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1540.75168875251</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000080</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">-1540.75168875</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">21</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.534471006249e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-8.480213096903e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.972997506657e+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=878306578.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      271402 IEndB=      271402 NGot=   939524096 MDV=    73286159</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=    73286159 LenY=    73202774</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=  41616 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=    44.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     45 centers per pass.</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1002.minotr">
                  <list cmlx:templateRef="l1002">
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="4">Minotr: Closed shell wavefunction.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=11111111111111111111111111111111111111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="3">Direct CPHF calculation.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to electric field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">with respect to dipole field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to nuclear coordinates.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">MDV= 939523364 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=878048243.</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= 41616 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 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">132 vectors produced by pass 0 Test12= 1.82D-14 1.00D-09 XBig12= 4.96D+02 9.38D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 132 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">132 vectors produced by pass 1 Test12= 1.82D-14 1.00D-09 XBig12= 3.64D+02 3.18D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">132 vectors produced by pass 2 Test12= 1.82D-14 1.00D-09 XBig12= 2.47D+00 2.08D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">132 vectors produced by pass 3 Test12= 1.82D-14 1.00D-09 XBig12= 2.16D-03 5.00D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">101 vectors produced by pass 4 Test12= 1.82D-14 1.00D-09 XBig12= 2.69D-07 5.66D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">10 vectors produced by pass 5 Test12= 1.82D-14 1.00D-09 XBig12= 1.84D-11 3.29D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 1.82D-14 1.00D-09 XBig12= 3.52D-15 1.04D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 4.26D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 642 with 135 vectors.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">FullF1: Do perturbations 1 to 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Isotropic polarizability for W= 0.000000 224.40 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">269.090 13.119 217.073 -5.260 0.464 187.039</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">470.019 -23.746 431.874 -10.495 24.749 437.345</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">PT5650.500S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-04-25T03:17:51.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="94">-88.31874 -18.79304 -18.79078 -18.78918 -18.78505 -18.78031 -18.77920 -14.12639 -14.08559 -10.01411 -9.97672 -9.97591 -9.97537 -9.96959 -9.95710 -9.95601 -9.95037 -9.94553 -9.94149 -9.93622 -9.93619 -9.91455 -9.89446 -9.88265 -7.90971 -5.92960 -5.92790 -5.92688 -1.05371 -0.99751 -0.99618 -0.95324 -0.91092 -0.90474 -0.86972 -0.81926 -0.74779 -0.74559 -0.72919 -0.71119 -0.68083 -0.67830 -0.66266 -0.63319 -0.62801 -0.58491 -0.57596 -0.56371 -0.55124 -0.53706 -0.51517 -0.50131 -0.48455 -0.47601 -0.45858 -0.45229 -0.44773 -0.44330 -0.43576 -0.42447 -0.41650 -0.41498 -0.41230 -0.40818 -0.40153 -0.39901 -0.39693 -0.38826 -0.38677 -0.36502 -0.36203 -0.35617 -0.35031 -0.34656 -0.34543 -0.34426 -0.34176 -0.33865 -0.33226 -0.32108 -0.30324 -0.30123 -0.28794 -0.28154 -0.26939 -0.26830 -0.26019 -0.25865 -0.25677 -0.24716 -0.23467 -0.23355 -0.21178 -0.20083</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="194">-0.13030 -0.10663 -0.09181 -0.06944 -0.04373 -0.00681 -0.00299 0.01902 0.03965 0.04640 0.06584 0.07305 0.07581 0.08770 0.08948 0.09452 0.10173 0.10402 0.11280 0.11305 0.12019 0.12480 0.12797 0.13120 0.13234 0.13453 0.14040 0.14854 0.15125 0.15553 0.15844 0.16073 0.16899 0.17569 0.17978 0.18303 0.19151 0.19215 0.19770 0.20074 0.20671 0.20772 0.21907 0.22615 0.22752 0.23329 0.24612 0.25552 0.26186 0.26314 0.26724 0.27821 0.28706 0.29797 0.30247 0.30803 0.31587 0.32092 0.32558 0.32961 0.33187 0.33385 0.34002 0.34306 0.34421 0.35494 0.35780 0.36270 0.36422 0.36957 0.37343 0.38343 0.38778 0.39577 0.39939 0.40136 0.40500 0.41071 0.42018 0.42894 0.43486 0.45065 0.45230 0.46084 0.47224 0.47983 0.48343 0.48845 0.51500 0.51766 0.53076 0.55029 0.55973 0.57301 0.59260 0.59493 0.59786 0.60899 0.62986 0.64016 0.65175 0.65889 0.67447 0.69577 0.70669 0.71931 0.73045 0.73892 0.75262 0.77575 0.79111 0.80061 0.81748 0.82602 0.84838 0.86557 0.87045 0.87998 0.88922 0.89508 0.89597 0.92186 0.93535 0.93748 0.94933 0.95299 0.96766 0.97975 0.98689 0.99951 1.01237 1.02390 1.02838 1.04469 1.04716 1.05301 1.06631 1.08080 1.08934 1.10146 1.11006 1.11576 1.13550 1.14798 1.15274 1.17153 1.17951 1.18696 1.21221 1.22663 1.24607 1.25596 1.27532 1.29121 1.30462 1.33887 1.38314 1.40558 1.47366 1.49016 1.52733 1.57808 1.60852 1.73667 1.81527 1.83613 5.06338 5.08593 5.14771 7.37213 22.26706 22.39827 22.47055 22.50226 22.52328 22.54951 22.57194 22.58913 22.60757 22.62818 22.63099 22.63813 22.65157 22.68297 22.76223 31.27205 31.42470 41.41764 41.43144 41.46115 41.52289 41.55933 41.56443 191.61023</array>
                     <module cmlx:templateRef="l601.state">
                        <scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
                     </module>
                     <module cmlx:templateRef="mulliken">
                        <module cmlx:templateRef="l601.mullik">
                           <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                           <list cmlx:templateRef="row">
                              <array dataType="xsd:integer" dictRef="cc:serial" size="44">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="44">S O O O O O O N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="44">0.988203 -0.324108 -0.274294 -0.265404 -0.512739 -0.487258 -0.260771 -0.293208 0.096093 -0.136668 -0.126849 -0.015851 0.357244 -0.334274 -0.431719 -0.702983 -0.697263 -0.032461 -0.217242 -0.267205 -0.408848 -0.332338 0.454744 -0.798336 0.250368 0.243517 0.270536 0.250529 0.206404 0.283485 0.279606 0.224161 0.231871 0.229972 0.215078 0.260794 0.249112 0.329121 0.293877 0.248145 0.247234 0.241406 0.229744 0.238573</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="24">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="24">S O O O O O O N N C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="24">0.988203 -0.324108 -0.274294 -0.265404 -0.512739 -0.487258 -0.260771 -0.293208 0.096093 0.113700 0.116669 0.254685 0.357244 0.122659 0.131372 -0.016979 0.027721 -0.032461 0.111879 0.026672 -0.160703 -0.085104 0.454744 -0.088613</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">5.90656710e-01 2.25374055e+00 -1.01717625e+00</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.69089834e+02 1.31190196e+01 2.17073238e+02 -5.25972730e+00 4.64429524e-01 1.87039195e+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">-49.7750 -9.0206 -0.0020 -0.0015 -0.0003 3.4665 9.6035 18.6723 31.3097</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="126">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="126">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="126">-49.7281 18.0646 31.2607 43.1649 47.3612 51.9431 78.0980 94.0021 105.4419 115.5020 135.2540 139.7360 155.1324 188.5617 191.4965 200.6884 216.1621 223.4403 244.2748 277.7704 279.3912 282.2967 289.4759 312.2049 334.4744 342.4465 379.7714 382.5348 396.8413 400.7106 407.9469 415.8815 452.9220 478.4827 504.6664 533.8932 558.0275 584.0169 609.7229 619.5032 683.3069 701.1386 715.8915 723.6839 770.8729 775.4780 786.2491 811.1712 829.4764 835.1225 839.8938 846.8163 857.0847 894.3553 912.0062 930.3676 943.6481 957.6976 971.3824 975.7358 983.6495 985.6152 994.2046 994.3631 998.0048 1032.9026 1049.4049 1049.9774 1057.4936 1064.5321 1105.0962 1125.9920 1133.8403 1151.5879 1184.1696 1193.3924 1197.8061 1205.2167 1218.3578 1243.1688 1247.3503 1259.2097 1281.8657 1294.7495 1307.7907 1310.3986 1321.8718 1326.2428 1345.2668 1352.4861 1381.2500 1381.4755 1394.0470 1395.1496 1401.8948 1426.5164 1451.9311 1454.3475 1459.6770 1469.6858 1473.0045 1473.9561 1474.8634 1494.7942 1589.9181 1593.5771 2960.0366 2983.8443 2986.1025 2991.9618 3003.9773 3005.0813 3054.2947 3063.2132 3070.0752 3078.9548 3094.2593 3094.7781 3101.7427 3107.9125 3108.5305 3114.8522 3124.0017 3138.7177 3146.5264 3168.8497</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="126">1.0257 4.8185 6.5056 6.5275 5.2161 4.5009 4.4725 5.5253 4.9921 4.2448 7.5577 5.9564 6.6648 3.0779 1.4319 5.8690 2.8389 6.7977 8.8076 2.8735 3.7363 1.1848 5.2912 4.3075 2.7598 5.5464 3.6802 3.1268 4.2620 3.3132 3.0204 9.7405 8.2147 3.7225 3.3259 4.8805 3.7240 6.1457 3.9749 6.8688 5.0128 3.4031 3.3607 8.1232 5.0514 4.6774 4.4300 5.9509 3.9875 1.7473 3.5472 4.9469 1.2479 2.5102 3.1542 1.6821 2.4510 10.8096 2.0345 1.3758 2.9929 3.5747 1.7120 1.3460 1.4438 3.2854 2.2756 1.6693 2.9048 3.6358 5.7047 1.3109 2.1762 2.3149 1.5196 1.1327 1.3985 2.6267 3.1663 1.2543 1.3390 3.2642 1.9112 2.5424 1.2554 1.2077 1.2978 1.2356 1.3954 1.2921 1.2934 5.3360 2.2659 1.2277 1.4082 1.0781 1.0762 1.0563 1.0552 1.0459 1.0671 2.0553 1.1497 1.0481 6.0267 6.6322 1.0685 1.0376 1.0836 1.0355 1.0353 1.0579 1.0873 1.0973 1.0897 1.1017 1.0991 1.1002 1.1011 1.0990 1.0969 1.1011 1.0922 1.0898 1.0954 1.0959</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="126">0.0015 0.0009 0.0037 0.0072 0.0069 0.0072 0.0161 0.0288 0.0327 0.0334 0.0815 0.0685 0.0945 0.0645 0.0309 0.1393 0.0782 0.2000 0.3096 0.1306 0.1718 0.0556 0.2612 0.2474 0.1819 0.3832 0.3127 0.2696 0.3955 0.3134 0.2962 0.9926 0.9929 0.5021 0.4991 0.8196 0.6832 1.2350 0.8706 1.5532 1.3790 0.9857 1.0148 2.5065 1.7686 1.6573 1.6135 2.3071 1.6165 0.7180 1.4743 2.0901 0.5401 1.1830 1.5457 0.8578 1.2859 5.8414 1.1311 0.7718 1.7062 2.0460 0.9970 0.7842 0.8472 2.0652 1.4765 1.0843 1.9139 2.4276 4.1047 0.9792 1.6484 1.8087 1.2554 0.9505 1.1821 2.2479 2.7692 1.1421 1.2275 3.0495 1.8503 2.5111 1.2650 1.2219 1.3361 1.2805 1.4879 1.3925 1.4539 6.0000 2.5944 1.4079 1.6306 1.2927 1.3367 1.3163 1.3246 1.3310 1.3642 2.6308 1.4735 1.3798 8.9759 9.9232 5.5160 5.4431 5.6931 5.4616 5.5046 5.6285 5.9763 6.0665 6.0515 6.1533 6.2002 6.2082 6.2416 6.2545 6.2447 6.2943 6.2801 6.3258 6.3899 6.4836</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="126">0.5232 0.7332 2.1398 0.9341 0.6695 0.5910 0.8433 0.9288 0.4108 2.5311 5.5055 3.8650 2.0641 3.6274 1.9507 5.4189 1.5126 10.8044 1.9660 4.3747 2.8368 1.3162 13.7088 6.9847 0.7109 3.4455 0.8525 1.0252 38.9401 5.1702 1.0841 42.5064 70.8184 12.7254 89.6380 3.2464 0.3350 27.7747 4.9937 0.7052 24.7695 0.8815 45.4660 1.1492 16.9819 0.1741 28.2572 80.2318 98.0143 38.4685 56.0372 8.3310 0.4740 8.7072 10.3472 1.6560 7.1620 66.0418 40.3429 9.7551 0.0351 38.0668 7.8930 0.2618 3.1255 66.6362 18.4703 13.4570 56.7719 85.4237 73.7407 3.0191 40.0330 24.9606 24.2265 13.0305 1.7191 71.9452 4.5034 3.6275 8.3821 55.1575 7.4639 38.5841 0.8025 2.1706 0.8861 11.2737 3.3362 10.9651 38.3037 6.8273 13.7693 33.1133 16.6691 27.9373 7.8832 2.9838 7.4311 14.3913 1.5334 27.0635 17.0344 15.3598 12.2893 5.0088 73.1828 21.8136 13.9754 11.6210 10.4884 7.9762 8.6906 13.9406 49.4111 0.3120 14.3942 7.7198 3.1180 16.3622 25.6070 20.8565 62.3017 8.3186 18.2455 7.8254</array>
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      </module>
   </module>
</module>
