<?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-KIMIK2069</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000278250</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-Mar-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="S"
                        id="a1"
                        x3="4.78818"
                        y3="0.19723"
                        z3="-1.47077"/>
                  <atom elementType="O"
                        id="a2"
                        x3="6.04287"
                        y3="-0.45823"
                        z3="-1.78488"/>
                  <atom elementType="O"
                        id="a3"
                        x3="3.85049"
                        y3="0.53085"
                        z3="-2.52393"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-2.40007"
                        y3="3.64661"
                        z3="0.76517"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-2.00087"
                        y3="-2.3442"
                        z3="0.09401"/>
                  <atom elementType="O"
                        id="a6"
                        x3="-4.56637"
                        y3="2.39031"
                        z3="0.18117"/>
                  <atom elementType="N"
                        id="a7"
                        x3="0.29166"
                        y3="-1.1991"
                        z3="0.6034"/>
                  <atom elementType="N"
                        id="a8"
                        x3="5.1842"
                        y3="1.68153"
                        z3="-0.69338"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.81593"
                        y3="-0.00122"
                        z3="0.36504"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.52694"
                        y3="1.24292"
                        z3="0.40294"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.42755"
                        y3="-0.01078"
                        z3="0.61013"/>
                  <atom elementType="C"
                        id="a12"
                        x3="3.91349"
                        y3="-0.73235"
                        z3="-0.27515"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.7237"
                        y3="-1.28433"
                        z3="0.61941"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-4.00617"
                        y3="-1.16467"
                        z3="-0.24831"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.5482"
                        y3="-1.24404"
                        z3="0.07479"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-4.69273"
                        y3="0.0612"
                        z3="-0.2181"/>
                  <atom elementType="C"
                        id="a17"
                        x3="4.51907"
                        y3="-1.59728"
                        z3="0.64101"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-3.97216"
                        y3="1.31255"
                        z3="0.1292"/>
                  <atom elementType="C"
                        id="a19"
                        x3="2.51776"
                        y3="-0.59367"
                        z3="-0.30165"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-1.84185"
                        y3="2.41858"
                        z3="0.69647"/>
                  <atom elementType="C"
                        id="a21"
                        x3="0.25001"
                        y3="1.2316"
                        z3="0.92475"/>
                  <atom elementType="C"
                        id="a22"
                        x3="2.32707"
                        y3="-2.14731"
                        z3="1.56348"/>
                  <atom elementType="C"
                        id="a23"
                        x3="3.70432"
                        y3="-2.29817"
                        z3="1.56386"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-0.42899"
                        y3="2.40977"
                        z3="0.96694"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-4.69398"
                        y3="-2.33721"
                        z3="-0.58243"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-6.05937"
                        y3="0.10864"
                        z3="-0.51934"/>
                  <atom elementType="C"
                        id="a27"
                        x3="5.98942"
                        y3="-1.82155"
                        z3="0.70426"/>
                  <atom elementType="C"
                        id="a28"
                        x3="-6.05999"
                        y3="-2.28638"
                        z3="-0.88536"/>
                  <atom elementType="C"
                        id="a29"
                        x3="4.0467"
                        y3="2.57024"
                        z3="-0.37024"/>
                  <atom elementType="C"
                        id="a30"
                        x3="6.2416"
                        y3="1.63733"
                        z3="0.33866"/>
                  <atom elementType="C"
                        id="a31"
                        x3="-6.74132"
                        y3="-1.06716"
                        z3="-0.85342"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-0.22476"
                        y3="-2.09574"
                        z3="0.4623"/>
                  <atom elementType="H"
                        id="a33"
                        x3="2.04178"
                        y3="0.03854"
                        z3="-1.06544"/>
                  <atom elementType="H"
                        id="a34"
                        x3="1.31753"
                        y3="1.20279"
                        z3="1.15235"/>
                  <atom elementType="H"
                        id="a35"
                        x3="1.70717"
                        y3="-2.69095"
                        z3="2.27949"/>
                  <atom elementType="H"
                        id="a36"
                        x3="4.17175"
                        y3="-2.97138"
                        z3="2.28363"/>
                  <atom elementType="H"
                        id="a37"
                        x3="0.04983"
                        y3="3.36214"
                        z3="1.20467"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-4.15129"
                        y3="-3.28795"
                        z3="-0.60271"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-6.58123"
                        y3="1.07023"
                        z3="-0.49049"/>
                  <atom elementType="H"
                        id="a40"
                        x3="6.4759"
                        y3="-1.78771"
                        z3="-0.29658"/>
                  <atom elementType="H"
                        id="a41"
                        x3="6.49468"
                        y3="-1.0662"
                        z3="1.32147"/>
                  <atom elementType="H"
                        id="a42"
                        x3="6.25106"
                        y3="-2.80299"
                        z3="1.12406"/>
                  <atom elementType="H"
                        id="a43"
                        x3="3.46036"
                        y3="2.25146"
                        z3="0.50541"/>
                  <atom elementType="H"
                        id="a44"
                        x3="3.3779"
                        y3="2.64468"
                        z3="-1.25139"/>
                  <atom elementType="H"
                        id="a45"
                        x3="4.41861"
                        y3="3.59295"
                        z3="-0.17692"/>
                  <atom elementType="H"
                        id="a46"
                        x3="7.09484"
                        y3="1.0379"
                        z3="-0.03564"/>
                  <atom elementType="H"
                        id="a47"
                        x3="5.9088"
                        y3="1.23477"
                        z3="1.30827"/>
                  <atom elementType="H"
                        id="a48"
                        x3="6.63086"
                        y3="2.65767"
                        z3="0.51138"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-6.59066"
                        y3="-3.20269"
                        z3="-1.14653"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-7.80527"
                        y3="-1.02821"
                        z3="-1.08895"/>
                  <atom elementType="H"
                        id="a51"
                        x3="-3.42291"
                        y3="3.62678"
                        z3="0.5686"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a4 a20" order="S"/>
                  <bond atomRefs2="a4 a51" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a32" order="S"/>
                  <bond atomRefs2="a8 a29" order="S"/>
                  <bond atomRefs2="a8 a30" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a10 a18" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a12 a19" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a13 a22" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a25" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a26" order="S"/>
                  <bond atomRefs2="a17 a27" order="S"/>
                  <bond atomRefs2="a17 a23" order="S"/>
                  <bond atomRefs2="a19 a33" order="S"/>
                  <bond atomRefs2="a20 a24" order="S"/>
                  <bond atomRefs2="a21 a24" order="S"/>
                  <bond atomRefs2="a21 a34" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a22 a35" order="S"/>
                  <bond atomRefs2="a23 a36" order="S"/>
                  <bond atomRefs2="a24 a37" order="S"/>
                  <bond atomRefs2="a25 a28" order="S"/>
                  <bond atomRefs2="a25 a38" order="S"/>
                  <bond atomRefs2="a26 a31" order="S"/>
                  <bond atomRefs2="a26 a39" order="S"/>
                  <bond atomRefs2="a27 a40" order="S"/>
                  <bond atomRefs2="a27 a42" order="S"/>
                  <bond atomRefs2="a27 a41" order="S"/>
                  <bond atomRefs2="a28 a31" order="S"/>
                  <bond atomRefs2="a28 a49" order="S"/>
                  <bond atomRefs2="a29 a44" order="S"/>
                  <bond atomRefs2="a29 a45" order="S"/>
                  <bond atomRefs2="a29 a43" order="S"/>
                  <bond atomRefs2="a30 a46" order="S"/>
                  <bond atomRefs2="a30 a48" order="S"/>
                  <bond atomRefs2="a30 a47" order="S"/>
                  <bond atomRefs2="a31 a50" order="S"/>
               </bondArray>
               <formula concise="C23H20N2O5S"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">416.3214999999997</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/C23H20N2O5S/c1-13-8-9-14(12-19(13)31(29,30)25(2)3)24-17-10-11-18(26)21-20(17)22(27)15-6-4-5-7-16(15)23(21)28/h4-12,24,26H,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,29,30,28,31,25,26,23,22,21,24,19,17,13,14,16,11,20,12,9,10,15,18,7,8,4,5,6,2,3,1/E:(2,3)(29,30)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,27.1,28.1,29.1,30.1/rA:51SO1O1OO1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3CCC3HHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;;;s1;;s9;s7s9;s1;s7;;s5s9s14;s14;s12;s6s10s16;s12s13;s4s10;s11;s13;s17s22;s20s21;s14;s16;s17;s25;s8;s8;s26s28;s7;s19;s21;s22;s23;s24;s25;s26;s27;s27;s27;s29;s29;s29;s30;s30;s30;s28;s31;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2896.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=000278250.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000278250</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="51">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="51">32 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="51">31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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="51">0 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="51">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="54">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="54">1 1 1 1 4 4 5 6 7 7 7 8 8 9 9 9 10 10 11 12 12 13 13 14 14 14 16 16 17 17 19 20 21 21 22 22 23 24 25 25 26 26 27 27 27 28 28 29 29 29 30 30 30 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="54">2 3 8 12 20 51 15 18 11 13 32 29 30 10 11 15 18 20 21 17 19 19 22 15 16 25 18 26 23 27 33 24 24 34 23 35 36 37 28 38 31 39 40 41 42 31 49 43 44 45 46 47 48 50</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="54">1.45 1.449 1.7217 1.7489 1.3507 1.0417 1.2289 1.2318 1.389 1.4347 1.0443 1.4792 1.4782 1.4335 1.4099 1.4714 1.4726 1.392 1.4497 1.3979 1.4028 1.3985 1.4142 1.4954 1.4054 1.3999 1.4852 1.4003 1.4166 1.4887 1.0998 1.4385 1.3605 1.0919 1.3855 1.092 1.0908 1.0921 1.4001 1.0949 1.3997 1.0945 1.1133 1.0985 1.0991 1.397 1.0906 1.101 1.1087 1.1053 1.1079 1.1013 1.1056 1.0904</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="54">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="91">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 A86 A87 A88 A89 A90 A91</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="91">2 2 2 3 3 8 20 11 11 13 1 1 29 10 10 11 9 9 18 7 7 9 1 1 17 7 7 19 15 15 16 5 5 9 14 14 18 12 12 23 6 6 10 12 12 13 4 4 10 11 11 24 13 13 23 17 17 22 20 20 21 14 14 28 16 16 31 17 17 17 40 40 41 25 25 31 8 8 8 43 43 44 8 8 8 46 46 47 26 26 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="91">1 1 1 1 1 1 4 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 27 27 27 28 28 28 29 29 29 29 29 29 30 30 30 30 30 30 31 31 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="91">3 8 12 8 12 12 51 13 32 32 29 30 30 11 15 15 18 20 20 9 21 21 17 19 19 19 22 22 16 25 25 9 14 14 18 26 26 23 27 27 10 16 16 13 33 33 10 24 24 24 34 34 23 35 35 22 36 36 21 37 37 28 38 38 31 39 39 40 41 42 41 42 42 31 49 49 43 44 45 44 45 45 46 47 48 47 48 48 28 50 50</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="91">120.4362 106.7672 109.9127 106.1723 107.193 105.3424 112.264 124.5826 118.63 116.3663 116.0848 117.0001 114.5513 119.3226 119.4355 121.2416 121.528 119.6356 118.8352 120.9862 119.4867 119.4838 124.0721 115.6029 120.3019 122.0088 118.0058 119.9179 121.1939 119.0878 119.718 122.0996 119.0191 118.8808 120.196 120.1145 119.6893 118.9415 123.2931 117.765 120.4611 120.8652 118.6726 120.2403 120.0354 119.7039 125.1136 113.6974 121.1881 121.0392 118.6574 120.2874 119.3884 119.9532 120.6576 121.1769 119.2604 119.5622 119.3177 117.7864 122.8949 120.0403 119.223 120.7367 119.8947 119.3059 120.7994 112.8801 111.997 112.699 106.451 105.4556 106.8528 120.1693 119.7378 120.0929 114.1624 109.3045 109.5951 109.2856 107.9384 106.2511 109.3414 114.1694 109.4701 109.4143 106.316 107.8286 120.0631 119.7978 120.1392</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="91">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="128">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 D123 D124 D125 D126 D127 D128</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="128">2 2 3 3 12 12 2 2 3 3 8 8 51 51 13 13 32 32 11 11 32 32 1 1 1 30 30 30 1 1 1 29 29 29 11 11 15 15 10 10 15 15 10 10 11 11 9 9 20 20 9 9 18 18 7 7 9 9 1 1 19 19 1 1 17 17 7 7 22 22 7 7 19 19 16 16 25 25 15 15 25 25 15 15 16 16 14 14 26 26 14 14 18 18 12 12 27 27 12 12 12 23 23 23 4 4 10 10 11 11 34 34 13 13 35 35 14 14 38 38 16 16 39 39 25 25 49 49</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="128">1 1 1 1 1 1 1 1 1 1 1 1 4 4 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 22 25 25 25 25 26 26 26 26 28 28 28 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="128">8 8 8 8 8 8 12 12 12 12 12 12 20 20 11 11 11 11 13 13 13 13 29 29 29 29 29 29 30 30 30 30 30 30 10 10 10 10 11 11 11 11 15 15 15 15 18 18 18 18 20 20 20 20 21 21 21 21 17 17 17 17 19 19 19 19 19 19 19 19 22 22 22 22 15 15 15 15 16 16 16 16 25 25 25 25 18 18 18 18 26 26 26 26 23 23 23 23 27 27 27 27 27 27 24 24 24 24 24 24 24 24 23 23 23 23 28 28 28 28 31 31 31 31 31 31 31 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="128">29 30 29 30 29 30 17 19 17 19 17 19 10 24 9 21 9 21 19 22 19 22 43 44 45 43 44 45 46 47 48 46 47 48 18 20 18 20 7 21 7 21 5 14 5 14 6 16 6 16 4 24 4 24 24 34 24 34 23 27 23 27 13 33 13 33 12 33 12 33 23 35 23 35 5 9 5 9 18 26 18 26 28 38 28 38 6 10 6 10 31 39 31 39 22 36 22 36 40 41 42 40 41 42 21 37 21 37 20 37 20 37 17 36 17 36 31 49 31 49 28 50 28 50 26 50 26 50</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="128">175.6221 -44.1433 45.961 -173.8045 -67.5366 72.698 25.4251 -152.8274 157.963 -20.2895 -89.2552 92.4923 -0.1589 -179.8263 169.0987 -13.3067 -3.1681 174.4265 -52.379 130.6144 120.0462 -56.9604 76.3794 -46.3522 -162.4206 -64.8225 172.446 56.3775 45.2191 -77.7134 161.3158 -173.949 63.1185 -57.8523 178.8191 -0.783 -1.3363 179.0616 178.9499 1.3552 -0.8919 -178.4866 -176.3961 3.3516 3.4455 -176.8069 179.2202 -1.1694 -1.1746 178.4358 -179.797 -0.153 0.5902 -179.7659 -178.6571 -0.1059 -1.026 177.5252 -179.9967 0.2198 -1.822 178.3945 -179.4408 2.2075 2.2358 -176.1159 -178.2617 0.0954 -1.311 177.0462 177.0774 -2.605 0.0059 -179.6765 176.8034 -2.9521 -3.0171 177.2273 0.4485 -179.7377 -179.7321 0.0818 179.8482 -0.1282 0.0249 -179.9514 -178.7802 1.611 1.4052 -178.2036 -0.1178 179.9202 179.697 -0.265 0.5149 -179.7588 -179.6896 0.0368 -34.8365 85.2952 -154.1807 145.3776 -94.4907 26.0334 -179.8181 0.5242 0.5 -179.1578 0.0926 179.732 -178.4351 1.2042 0.3897 -179.3359 -179.9303 0.3442 -0.0958 179.9055 179.8802 -0.1185 0.047 -179.9231 -179.9916 0.0384 0.0598 -179.9702 -179.9414 0.0285</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="128">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">283</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">306</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">51</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">51</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">51</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= 26565 NPrTT= 136170 LenC2= 20668 LenP2D= 62339.</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= 358 RedAO= T EigKep= 1.24D-04 NBF= 358</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 358 1.00D-06 EigRej= -1.00D+00 NBFU= 358</array>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Using GEDIIS/GDIIS optimizer.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.localminsaddle">
                     <scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">local minimum</scalar>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Step number 18 out of a maximum of 283</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="147">0.00242 0.00484 0.00591 0.00697 0.00928 0.01081 0.01133 0.01367 0.01397 0.01498 0.01514 0.01561 0.01628 0.01659 0.01680 0.01696 0.01767 0.01795 0.01844 0.01894 0.01938 0.01956 0.02047 0.02054 0.02067 0.02082 0.02088 0.02089 0.02089 0.02104 0.02105 0.02114 0.02120 0.02127 0.02249 0.02274 0.02639 0.04068 0.06867 0.06908 0.06926 0.07219 0.07371 0.07728 0.07770 0.09574 0.10470 0.11028 0.13291 0.14659 0.15108 0.15684 0.15801 0.15940 0.15985 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16010 0.16012 0.16016 0.16025 0.16073 0.16120 0.16496 0.16843 0.17782 0.18273 0.20012 0.20472 0.21705 0.22001 0.22295 0.22454 0.22573 0.22701 0.23433 0.23873 0.24172 0.24504 0.24669 0.24726 0.24968 0.24999 0.25010 0.25073 0.26528 0.27237 0.31225 0.32019 0.32048 0.32633 0.32806 0.32824 0.33070 0.33110 0.33250 0.33384 0.33544 0.33584 0.33768 0.33852 0.33864 0.34257 0.34304 0.34436 0.34510 0.34582 0.34678 0.34715 0.34745 0.34759 0.34777 0.35117 0.36155 0.36957 0.37878 0.38655 0.39281 0.39733 0.40807 0.41023 0.41629 0.42071 0.42219 0.42707 0.43956 0.44689 0.45006 0.45063 0.45624 0.45796 0.46146 0.47574 0.48094 0.51386 0.52466 0.55270 0.60706 0.66595 0.87022 0.90917 0.96147 1.02534</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-6.84416731D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00080392 0.00000046</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000024 0.00000007</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
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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">0.000060 0.000011 0.004153 0.000804</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">-1.253947e-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="54">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="54">1 1 1 1 4 4 5 6 7 7 7 8 8 9 9 9 10 10 11 12 12 13 13 14 14 14 16 16 17 17 19 20 21 21 22 22 23 24 25 25 26 26 27 27 27 28 28 29 29 29 30 30 30 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="54">2 3 8 12 20 51 15 18 11 13 32 29 30 10 11 15 18 20 21 17 19 19 22 15 16 25 18 26 23 27 33 24 24 34 23 35 36 37 28 38 31 39 40 41 42 31 49 43 44 45 46 47 48 50</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="54">1.624 1.6273 1.8944 1.9405 1.3657 1.0545 1.3015 1.3067 1.3877 1.4111 1.0558 1.4788 1.4777 1.4408 1.4415 1.4664 1.4623 1.4298 1.4413 1.4154 1.4043 1.4205 1.4236 1.4856 1.4281 1.4179 1.4732 1.4185 1.4249 1.5177 1.0948 1.429 1.3899 1.0921 1.4049 1.0956 1.0959 1.0936 1.408 1.094 1.4072 1.0941 1.1023 1.1067 1.1029 1.4203 1.0952 1.1141 1.1027 1.1052 1.1026 1.1136 1.1054 1.095</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="54">-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|-DE/DX =    0.0|-DE/DX =    0.0|-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="91">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 A86 A87 A88 A89 A90 A91</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="91">2 2 2 3 3 8 20 11 11 13 1 1 29 10 10 11 9 9 18 7 7 9 1 1 17 7 7 19 15 15 16 5 5 9 14 14 18 12 12 23 6 6 10 12 12 13 4 4 10 11 11 24 13 13 23 17 17 22 20 20 21 14 14 28 16 16 31 17 17 17 40 40 41 25 25 31 8 8 8 43 43 44 8 8 8 46 46 47 26 26 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="91">1 1 1 1 1 1 4 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 27 27 27 28 28 28 29 29 29 29 29 29 30 30 30 30 30 30 31 31 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="91">3 8 12 8 12 12 51 13 32 32 29 30 30 11 15 15 18 20 20 9 21 21 17 19 19 19 22 22 16 25 25 9 14 14 18 26 26 23 27 27 10 16 16 13 33 33 10 24 24 24 34 34 23 35 35 22 36 36 21 37 37 28 38 38 31 39 39 40 41 42 41 42 42 31 49 49 43 44 45 44 45 45 46 47 48 47 48 48 28 50 50</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="91">121.6726 105.32 110.314 103.6543 105.266 110.2013 106.1358 130.1137 111.1825 118.5305 111.0594 112.3914 115.9862 119.3905 119.5292 121.079 121.6675 120.3617 117.9705 118.7507 122.5839 118.601 122.7445 112.2035 125.006 124.1079 117.7296 118.0101 121.2358 119.3783 119.3857 121.9466 119.3082 118.7437 119.8486 120.0312 120.1198 114.3362 125.7741 119.8817 120.3727 120.6893 118.9374 118.983 118.5894 122.2073 122.0563 118.5087 119.4256 121.5549 119.447 118.9614 120.8753 119.134 119.9874 122.7339 118.1376 119.1276 120.585 118.0937 121.3191 120.2559 118.1243 121.6197 120.0526 118.2517 121.6957 111.5238 111.3404 110.0876 107.4059 109.1302 107.2099 120.2504 119.9122 119.8374 114.0405 108.7544 107.2529 110.2492 108.4916 107.8385 108.9235 114.0365 107.2503 110.179 107.7799 108.454 120.024 120.0385 119.9375</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="91">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="127">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 D123 D124 D125 D126 D127</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="127">2 2 3 3 12 12 2 2 3 3 8 8 51 51 13 13 32 32 11 11 32 32 1 1 1 30 30 30 1 1 1 29 29 29 11 11 15 15 10 10 15 15 10 10 11 11 9 9 20 20 9 9 18 18 7 7 9 9 1 1 19 19 1 1 17 17 7 7 22 22 7 7 19 19 16 16 25 25 15 15 25 25 15 15 16 16 14 14 26 26 14 14 18 18 12 12 27 27 12 12 12 23 23 23 4 4 10 10 11 11 34 34 13 13 35 35 14 14 38 38 16 16 39 39 25 25 49</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="127">1 1 1 1 1 1 1 1 1 1 1 1 4 4 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 22 25 25 25 25 26 26 26 26 28 28 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="127">8 8 8 8 8 8 12 12 12 12 12 12 20 20 11 11 11 11 13 13 13 13 29 29 29 29 29 29 30 30 30 30 30 30 10 10 10 10 11 11 11 11 15 15 15 15 18 18 18 18 20 20 20 20 21 21 21 21 17 17 17 17 19 19 19 19 19 19 19 19 22 22 22 22 15 15 15 15 16 16 16 16 25 25 25 25 18 18 18 18 26 26 26 26 23 23 23 23 27 27 27 27 27 27 24 24 24 24 24 24 24 24 23 23 23 23 28 28 28 28 31 31 31 31 31 31 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="127">29 30 29 30 29 30 17 19 17 19 17 19 10 24 9 21 9 21 19 22 19 22 43 44 45 43 44 45 46 47 48 46 47 48 18 20 18 20 7 21 7 21 5 14 5 14 6 16 6 16 4 24 4 24 24 34 24 34 23 27 23 27 13 33 13 33 12 33 12 33 23 35 23 35 5 9 5 9 18 26 18 26 28 38 28 38 6 10 6 10 31 39 31 39 22 36 22 36 40 41 42 40 41 42 21 37 21 37 20 37 20 37 17 36 17 36 31 49 31 49 28 50 28 50 26 50 26</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="127">178.9223 -49.2848 50.1084 -178.0987 -62.108 69.685 30.6294 -147.0157 163.5827 -14.0625 -85.2458 97.1091 -0.3249 -179.2074 169.7311 -13.2277 -5.3226 171.7186 -28.9739 155.6114 145.7757 -29.639 78.4123 -45.0705 -161.4429 -51.5135 -174.9963 68.6313 42.4518 -81.0655 158.8411 171.7361 48.2188 -71.8746 178.6559 -1.1473 -1.7522 178.4447 -179.8509 2.9886 0.5637 -176.5969 -177.2025 2.3385 2.3824 -178.0766 -179.554 0.1938 0.2537 -179.9985 179.7907 -1.3368 -0.0197 178.8529 -179.4851 -1.7126 -2.4396 175.3328 -177.9186 1.0449 -0.5806 178.3829 179.9821 5.2542 2.4002 -172.3277 -177.6082 -3.08 -2.2054 172.3228 176.0767 -3.2671 0.3764 -178.9673 178.1137 -1.4397 -1.7146 178.732 -0.1044 -179.8687 179.7239 -0.0404 179.9908 -0.0984 0.1593 -179.9299 -179.5121 0.741 0.252 -179.4949 -0.0939 179.9147 -179.8575 0.151 -1.3863 178.9604 179.5836 -0.0698 -37.8867 82.0684 -159.174 141.0241 -99.0208 19.7368 -179.135 1.4053 1.9524 -177.5073 -0.0459 179.3962 -177.8289 1.6132 1.5005 -178.8494 -179.1613 0.4888 -0.1446 179.8233 179.9478 -0.0843 0.1099 -179.9004 -179.8989 0.0908 0.009 -179.9807 -179.9589</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="127">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S"
                                 id="a1"
                                 x3="4.788184"
                                 y3="0.197234"
                                 z3="-1.470771">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="6.042868"
                                 y3="-0.458228"
                                 z3="-1.784877">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="3.850489"
                                 y3="0.53085"
                                 z3="-2.523929">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-2.400068"
                                 y3="3.646612"
                                 z3="0.765167">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-2.000867"
                                 y3="-2.344195"
                                 z3="0.094012">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-4.566365"
                                 y3="2.390311"
                                 z3="0.181165">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="0.291655"
                                 y3="-1.199103"
                                 z3="0.603397">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="5.184204"
                                 y3="1.681526"
                                 z3="-0.693384">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.815927"
                                 y3="-0.001223"
                                 z3="0.365044">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.526944"
                                 y3="1.242923"
                                 z3="0.402944">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.427551"
                                 y3="-0.010776"
                                 z3="0.610132">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.913485"
                                 y3="-0.732349"
                                 z3="-0.275145">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.723704"
                                 y3="-1.284331"
                                 z3="0.619413">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-4.006166"
                                 y3="-1.164668"
                                 z3="-0.248314">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.548204"
                                 y3="-1.244035"
                                 z3="0.074786">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-4.692726"
                                 y3="0.061198"
                                 z3="-0.218095">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="4.519074"
                                 y3="-1.597279"
                                 z3="0.641014">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.972157"
                                 y3="1.312546"
                                 z3="0.129199">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="2.517763"
                                 y3="-0.593666"
                                 z3="-0.301654">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-1.841851"
                                 y3="2.418578"
                                 z3="0.696466">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="0.250007"
                                 y3="1.231603"
                                 z3="0.924747">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="2.327067"
                                 y3="-2.147312"
                                 z3="1.563475">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="3.704323"
                                 y3="-2.298169"
                                 z3="1.563856">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-0.42899"
                                 y3="2.409766"
                                 z3="0.966941">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-4.693984"
                                 y3="-2.337211"
                                 z3="-0.582434">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-6.05937"
                                 y3="0.108635"
                                 z3="-0.519342">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="5.989415"
                                 y3="-1.821551"
                                 z3="0.704264">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-6.059988"
                                 y3="-2.286376"
                                 z3="-0.885358">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="4.046702"
                                 y3="2.570235"
                                 z3="-0.37024">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="6.241596"
                                 y3="1.637327"
                                 z3="0.338661">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="-6.741322"
                                 y3="-1.067161"
                                 z3="-0.853416">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-0.224762"
                                 y3="-2.095745"
                                 z3="0.462298">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="2.041776"
                                 y3="0.038543"
                                 z3="-1.06544">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="1.31753"
                                 y3="1.202786"
                                 z3="1.152352">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="1.707168"
                                 y3="-2.690946"
                                 z3="2.279488">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="4.171752"
                                 y3="-2.971376"
                                 z3="2.283628">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="0.049831"
                                 y3="3.362136"
                                 z3="1.204666">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-4.151292"
                                 y3="-3.287954"
                                 z3="-0.602712">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-6.581231"
                                 y3="1.070227"
                                 z3="-0.490494">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="6.475899"
                                 y3="-1.787706"
                                 z3="-0.296578">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="6.494681"
                                 y3="-1.066201"
                                 z3="1.321471">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="6.251063"
                                 y3="-2.802992"
                                 z3="1.124061">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="3.460358"
                                 y3="2.251464"
                                 z3="0.505412">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="3.3779"
                                 y3="2.644683"
                                 z3="-1.251393">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="4.418613"
                                 y3="3.592954"
                                 z3="-0.17692">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="7.094839"
                                 y3="1.037901"
                                 z3="-0.035643">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="5.908797"
                                 y3="1.234767"
                                 z3="1.308271">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="6.630864"
                                 y3="2.657667"
                                 z3="0.511383">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-6.590661"
                                 y3="-3.202689"
                                 z3="-1.146529">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-7.805274"
                                 y3="-1.02821"
                                 z3="-1.088948">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-3.422907"
                                 y3="3.62678"
                                 z3="0.568604">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a4 a20" order="S"/>
                           <bond atomRefs2="a4 a51" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a32" order="S"/>
                           <bond atomRefs2="a8 a29" order="S"/>
                           <bond atomRefs2="a8 a30" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a12 a19" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                           <bond atomRefs2="a13 a19" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a25" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a26" order="S"/>
                           <bond atomRefs2="a17 a27" order="S"/>
                           <bond atomRefs2="a17 a23" order="S"/>
                           <bond atomRefs2="a19 a33" order="S"/>
                           <bond atomRefs2="a20 a24" order="S"/>
                           <bond atomRefs2="a21 a24" order="S"/>
                           <bond atomRefs2="a21 a34" order="S"/>
                           <bond atomRefs2="a22 a23" order="S"/>
                           <bond atomRefs2="a22 a35" order="S"/>
                           <bond atomRefs2="a23 a36" order="S"/>
                           <bond atomRefs2="a24 a37" order="S"/>
                           <bond atomRefs2="a25 a28" order="S"/>
                           <bond atomRefs2="a25 a38" order="S"/>
                           <bond atomRefs2="a26 a31" order="S"/>
                           <bond atomRefs2="a26 a39" order="S"/>
                           <bond atomRefs2="a27 a40" order="S"/>
                           <bond atomRefs2="a27 a42" order="S"/>
                           <bond atomRefs2="a27 a41" order="S"/>
                           <bond atomRefs2="a28 a31" order="S"/>
                           <bond atomRefs2="a28 a49" order="S"/>
                           <bond atomRefs2="a29 a44" order="S"/>
                           <bond atomRefs2="a29 a45" order="S"/>
                           <bond atomRefs2="a29 a43" order="S"/>
                           <bond atomRefs2="a30 a46" order="S"/>
                           <bond atomRefs2="a30 a48" order="S"/>
                           <bond atomRefs2="a30 a47" order="S"/>
                           <bond atomRefs2="a31 a50" order="S"/>
                        </bondArray>
                        <formula concise="C23H20N2O5S"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">416.3214999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C23H20N2O5S/c1-13-8-9-14(12-19(13)31(29,30)25(2)3)24-17-10-11-18(26)21-20(17)22(27)15-6-4-5-7-16(15)23(21)28/h4-12,24,26H,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,29,30,28,31,25,26,23,22,21,24,19,17,13,14,16,11,20,12,9,10,15,18,7,8,4,5,6,2,3,1/E:(2,3)(29,30)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,27.1,28.1,29.1,30.1/rA:51SO1O1OO1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3CCC3HHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;;;s1;;s9;s7s9;s1;s7;;s5s9s14;s14;s12;s6s10s16;s12s13;s4s10;s11;s13;s17s22;s20s21;s14;s16;s17;s25;s8;s8;s26s28;s7;s19;s21;s22;s23;s24;s25;s26;s27;s27;s27;s29;s29;s29;s30;s30;s30;s28;s31;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2998293 0.0654342 0.0587344</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="109">-18.75345 -14.03964 -14.03412 -10.00178 -9.99523 -9.98810 -9.97892 -9.97207 -9.95071 -9.94994 -9.93997 -9.93967 -9.93809 -9.93442 -9.93382 -9.93149 -9.93137 -9.93101 -9.93094 -9.93091 -9.93064 -9.92531 -9.92469 -9.92222 -9.92066 -9.89567 -7.93539 -5.95543 -5.95219 -5.95080 -1.09634 -1.00373 -0.98745 -0.97738 -0.97346 -0.89118 -0.87201 -0.82460 -0.81329 -0.79819 -0.74502 -0.74183 -0.73093 -0.70633 -0.70512 -0.69019 -0.67264 -0.66912 -0.63889 -0.62810 -0.61411 -0.60578 -0.59601 -0.57898 -0.56228 -0.54492 -0.53978 -0.51646 -0.50842 -0.50236 -0.49517 -0.48230 -0.46455 -0.45984 -0.45528 -0.44520 -0.44194 -0.44104 -0.43568 -0.42873 -0.42278 -0.41852 -0.40883 -0.40146 -0.39888 -0.39805 -0.39467 -0.39283 -0.39032 -0.38411 -0.38159 -0.37786 -0.37486 -0.37437 -0.36373 -0.35967 -0.35080 -0.34758 -0.34267 -0.33798 -0.33681 -0.33308 -0.32957 -0.32295 -0.31387 -0.29006 -0.28006 -0.27198 -0.26723 -0.26163 -0.26083 -0.25537 -0.25117 -0.24743 -0.24289 -0.23126 -0.21718 -0.21490 -0.18653</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="244">-0.13038 -0.08950 -0.08195 -0.06660 -0.05756 -0.03597 -0.00294 0.00476 0.01658 0.03333 0.04457 0.05597 0.05816 0.07154 0.07496 0.07930 0.08719 0.09293 0.09332 0.09700 0.10023 0.11546 0.12012 0.12153 0.12508 0.12706 0.12879 0.13211 0.14400 0.14616 0.15137 0.15253 0.15409 0.16104 0.16354 0.16693 0.17012 0.17459 0.17949 0.18843 0.18963 0.19388 0.19981 0.20201 0.20360 0.20835 0.21843 0.22600 0.22887 0.23373 0.23582 0.23829 0.24276 0.25641 0.25861 0.26211 0.26789 0.27301 0.27742 0.27832 0.28086 0.28394 0.29028 0.29388 0.29897 0.30221 0.30689 0.31241 0.31325 0.32038 0.32772 0.33157 0.33910 0.34055 0.34473 0.34935 0.35172 0.35539 0.35830 0.35942 0.36543 0.36807 0.37012 0.37216 0.37966 0.38076 0.38268 0.38352 0.38790 0.39243 0.39258 0.39930 0.40327 0.40964 0.41305 0.41730 0.41772 0.42319 0.43462 0.45095 0.45854 0.46208 0.46913 0.47416 0.48526 0.48774 0.49700 0.50233 0.50753 0.51493 0.51712 0.52474 0.53426 0.53916 0.54859 0.55255 0.55782 0.55993 0.56484 0.57772 0.58872 0.59075 0.60586 0.60771 0.61344 0.61890 0.62335 0.62743 0.62911 0.63760 0.64528 0.65494 0.66123 0.67650 0.68393 0.70361 0.71964 0.72321 0.73159 0.73932 0.75752 0.76412 0.77050 0.77913 0.79426 0.80655 0.81671 0.83032 0.83816 0.84787 0.85124 0.86613 0.87058 0.88060 0.89549 0.89704 0.91021 0.91464 0.93051 0.93420 0.94736 0.95434 0.96631 0.97246 0.97852 0.98776 0.98949 0.99735 1.00731 1.01125 1.01725 1.02308 1.04102 1.05918 1.06244 1.06842 1.07394 1.07914 1.08851 1.10310 1.10642 1.12041 1.13285 1.14297 1.15376 1.15573 1.17569 1.18706 1.19716 1.20780 1.21399 1.24279 1.24641 1.26849 1.28107 1.29393 1.30986 1.32448 1.37948 1.42306 1.44961 1.47276 1.48412 1.53760 1.55541 1.63693 1.63856 1.72886 1.77196 5.07734 5.09444 5.21903 7.44574 22.22848 22.30887 22.43006 22.50112 22.50487 22.53850 22.55395 22.56326 22.56654 22.57461 22.58442 22.62584 22.63876 22.64917 22.68617 22.69048 22.69828 22.71499 22.72764 22.73931 22.79008 22.79588 22.81459 31.47642 31.55016 41.52463 41.53116 41.53436 41.54381 41.57151 191.72040</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="358">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358</array>
                     <array dataType="xsd:string"
                            delimiter="|"
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                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">27  C  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">28  C  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">29  C  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">30  C  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">31  C  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">35  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">36  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">37  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">38  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">39  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">40  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">41  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">42  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">43  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">44  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">45  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">46  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">47  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">48  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">49  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">50  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">51  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                     </list>
                  </module>
                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-0.3871 -1.0766 5.3910</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">5.5111</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-173.0522 -182.7010 -200.2993</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">13.9004 35.9891 -1.4203</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">12.2986 2.6498 -14.9485 13.9004 35.9891 -1.4203</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-373.2712 -20.6397 58.3077 -18.3263 -40.1690 124.8011 -111.3614 -14.8565 14.9268 -13.9734</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-17987.3588 -3422.1510 -1309.3286 475.0738 1359.8581 65.8231 -28.6600 275.0365 -15.6143 -3486.3522 -3733.5961 -754.7728 62.3267 180.4286 -85.3565</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
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                                 z3="-1.323265">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
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                                 x3="6.206881"
                                 y3="-0.162318"
                                 z3="-1.994416">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="3.86127"
                                 y3="1.420347"
                                 z3="-2.225991">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-2.829006"
                                 y3="3.751678"
                                 z3="-0.124357">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-1.948748"
                                 y3="-2.293229"
                                 z3="0.405873">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-4.876704"
                                 y3="2.351049"
                                 z3="-0.327874">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
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                                 x3="0.229527"
                                 y3="-0.92618"
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="N"
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                                 y3="1.95198"
                                 z3="-0.224894">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           <atom elementType="C"
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                                 x3="-2.737392"
                                 y3="1.311843"
                                 z3="0.0209">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                                 y3="0.231884"
                                 z3="0.343751">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.897303"
                                 y3="-0.620839"
                                 z3="-0.248927">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.627687"
                                 y3="-1.115179"
                                 z3="0.477502">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-4.078949"
                                 y3="-1.249887"
                                 z3="-0.00382">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.609262"
                                 y3="-1.189906"
                                 z3="0.204927">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           <atom elementType="C"
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                                 x3="-4.849833"
                                 y3="-0.061983"
                                 z3="-0.188089">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="4.467144"
                                 y3="-1.73171"
                                 z3="0.417871">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-4.185945"
                                 y3="1.253051"
                                 z3="-0.17042">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="2.529049"
                                 y3="-0.304918"
                                 z3="-0.263369">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-2.114448"
                                 y3="2.598776"
                                 z3="0.034632">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="0.067576"
                                 y3="1.547542"
                                 z3="0.393088">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="2.154708"
                                 y3="-2.244774"
                                 z3="1.165162">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="3.526961"
                                 y3="-2.542276"
                                 z3="1.117339">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-0.704114"
                                 y3="2.693863"
                                 z3="0.244024">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-4.728849"
                                 y3="-2.510063"
                                 z3="-0.016727">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-6.252226"
                                 y3="-0.148809"
                                 z3="-0.382615">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="5.937241"
                                 y3="-2.108825"
                                 z3="0.41659">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-6.12093"
                                 y3="-2.588395"
                                 z3="-0.212868">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="4.65639"
                                 y3="2.757014"
                                 z3="0.435332">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="6.767417"
                                 y3="1.423038"
                                 z3="0.657315">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="-6.88535"
                                 y3="-1.405506"
                                 z3="-0.396249">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-0.393074"
                                 y3="-1.775768"
                                 z3="0.573496">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="2.185111"
                                 y3="0.504406"
                                 z3="-0.915447">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="1.1372"
                                 y3="1.651692"
                                 z3="0.587596">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="1.473369"
                                 y3="-2.892088"
                                 z3="1.728234">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="3.898986"
                                 y3="-3.429774"
                                 z3="1.641737">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-0.256609"
                                 y3="3.690592"
                                 z3="0.291849">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-4.11863"
                                 y3="-3.406489"
                                 z3="0.127567">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-6.814575"
                                 y3="0.779715"
                                 z3="-0.519462">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="6.40086"
                                 y3="-1.925773"
                                 z3="-0.566586">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="6.50417"
                                 y3="-1.522112"
                                 z3="1.164331">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="6.055434"
                                 y3="-3.173395"
                                 z3="0.679341">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a43"
                                 x3="4.191045"
                                 y3="2.260315"
                                 z3="1.317377">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="3.884776"
                                 y3="3.012799"
                                 z3="-0.309792">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="5.127798"
                                 y3="3.698495"
                                 z3="0.771427">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="7.397525"
                                 y3="0.725869"
                                 z3="0.08055">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="6.385803"
                                 y3="0.924692"
                                 z3="1.577135">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="7.399348"
                                 y3="2.278251"
                                 z3="0.959226">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-6.6167"
                                 y3="-3.564861"
                                 z3="-0.224704">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-7.967753"
                                 y3="-1.472366"
                                 z3="-0.548066">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-3.834187"
                                 y3="3.458565"
                                 z3="-0.249486">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a4 a20" order="S"/>
                           <bond atomRefs2="a4 a51" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a32" order="S"/>
                           <bond atomRefs2="a8 a29" order="S"/>
                           <bond atomRefs2="a8 a30" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a12 a19" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                           <bond atomRefs2="a13 a19" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a25" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a26" order="S"/>
                           <bond atomRefs2="a17 a27" order="S"/>
                           <bond atomRefs2="a17 a23" order="S"/>
                           <bond atomRefs2="a19 a33" order="S"/>
                           <bond atomRefs2="a20 a24" order="S"/>
                           <bond atomRefs2="a21 a24" order="S"/>
                           <bond atomRefs2="a21 a34" order="S"/>
                           <bond atomRefs2="a22 a23" order="S"/>
                           <bond atomRefs2="a22 a35" order="S"/>
                           <bond atomRefs2="a23 a36" order="S"/>
                           <bond atomRefs2="a24 a37" order="S"/>
                           <bond atomRefs2="a25 a28" order="S"/>
                           <bond atomRefs2="a25 a38" order="S"/>
                           <bond atomRefs2="a26 a31" order="S"/>
                           <bond atomRefs2="a26 a39" order="S"/>
                           <bond atomRefs2="a27 a41" order="S"/>
                           <bond atomRefs2="a27 a42" order="S"/>
                           <bond atomRefs2="a27 a40" order="S"/>
                           <bond atomRefs2="a28 a31" order="S"/>
                           <bond atomRefs2="a28 a49" order="S"/>
                           <bond atomRefs2="a29 a43" order="S"/>
                           <bond atomRefs2="a29 a45" order="S"/>
                           <bond atomRefs2="a29 a44" order="S"/>
                           <bond atomRefs2="a30 a47" order="S"/>
                           <bond atomRefs2="a30 a48" order="S"/>
                           <bond atomRefs2="a30 a46" order="S"/>
                           <bond atomRefs2="a31 a50" order="S"/>
                        </bondArray>
                        <formula concise="C23H20N2O5S"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">416.3214999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C23H20N2O5S/c1-13-8-9-14(12-19(13)31(29,30)25(2)3)24-17-10-11-18(26)21-20(17)22(27)15-6-4-5-7-16(15)23(21)28/h4-12,24,26H,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,29,30,28,31,25,26,23,22,21,24,19,17,13,14,16,11,20,12,9,10,15,18,7,8,4,5,6,2,3,1/E:(2,3)(29,30)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,27.1,28.1,29.1,30.1/rA:51SO1O1OO1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3CCC3HHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;;;s1;;s9;s7s9;s1;s7;;s5s9s14;s14;s12;s6s10s16;s12s13;s4s10;s11;s13;s17s22;s20s21;s14;s16;s17;s25;s8;s8;s26s28;s7;s19;s21;s22;s23;s24;s25;s26;s27;s27;s27;s29;s29;s29;s30;s30;s30;s28;s31;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2952313 0.0621972 0.0541508</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= 336 336 336 336 336 MxSgAt= 51 MxSgA2= 51.</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">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">51</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">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">51</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">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">51</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">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">51</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">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">51</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">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">51</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">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">51</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">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">51</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">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">51</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">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">51</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">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">51</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">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">51</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">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">51</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">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">51</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">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">51</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">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">51</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">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">51</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= 26565 NPrTT= 136170 LenC2= 20270 LenP2D= 60849.</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= 358 RedAO= T EigKep= 1.22D-04 NBF= 358</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 358 1.00D-06 EigRej= -1.00D+00 NBFU= 358</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= 333 333 333 333 333 MxSgAt= 51 MxSgA2= 51.</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">-1769.35030458719</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1769.58758086274</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.237276275559</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1769.77482087327</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.187240010524</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1768.74030680973</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.034514063534</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1770.00471489207</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.264408082336</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1770.07482923477</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.070114342698</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1770.09203718738</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.017207952610</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1770.09973623634</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.007699048963</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1770.10057883178</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000842595434</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1770.10075038905</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000171557274</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1770.10075771729</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000007328244</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1770.10073734136</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000020375932</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1770.10078317638</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000045835017</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1770.10076681929</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000016357089</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1770.10078471961</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000017900318</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1770.10078555136</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000831749</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1770.10078558669</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000035334</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1770.10078558810</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001406</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1770.10078558825</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000151</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1770.10078558817</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000078</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">-1770.10078559</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">20</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.764926216281e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.046024872884e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.767843227523e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      407440 IEndB=      407440 NGot=   402653184 MDV=   402390907</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402390907 LenY=   402262302</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">-1.52278222e-01 -4.23557142e-01 2.12098385e+00</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="51">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="51">16 8 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.017261106 0.030279064 0.103077730</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.153304111 -0.075753228 -0.042647094</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.115614667 0.043280194 -0.130242141</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.027374671 0.026568737 -0.001578327</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.038413042 -0.074864229 0.001090487</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.041681503 0.073462576 0.002791341</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011948606 -0.007248171 -0.002812912</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009769263 0.045717033 0.030546233</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.014033457 -0.000350514 -0.002632628</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009874559 -0.015766963 -0.003950945</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.015190387 -0.004233992 0.002343649</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.036583314 -0.026976241 0.032429930</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.014909323 -0.004276449 0.007159068</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012381117 0.001104425 0.002665782</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.030975077 0.061908147 -0.001245067</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006012453 0.011018326 0.002632752</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009886489 -0.008309040 0.010596201</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.036270922 -0.061056646 -0.001951076</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007671032 0.009825568 -0.007222794</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.020407533 0.012725803 0.005149001</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010579446 -0.023216459 -0.001346403</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010851838 0.000016291 0.000449028</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007082804 -0.001520262 -0.002404223</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.016820608 0.012134779 -0.001637325</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000905168 -0.013214657 -0.001517731</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010658160 0.007589559 -0.001055926</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.025772115 -0.009240264 -0.009230897</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001245547 -0.013368755 -0.001744697</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001223610 0.005269063 -0.014410803</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010693344 0.000195329 -0.008579416</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011082859 0.008477532 -0.001162578</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006200837 0.012179430 0.002116347</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001918868 -0.002557663 0.001186115</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000431461 -0.000169684 0.000336431</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002339267 0.000118983 0.000896837</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002897896 -0.001476468 0.000847305</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000073122 0.000499809 0.000500162</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001055560 0.001250718 0.000469558</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001247999 0.000566159 0.000353822</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004630170 0.001723190 0.007293164</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002285701 0.003169819 0.003127494</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003662118 -0.002504871 0.005170112</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002822478 -0.003463131 0.006567047</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001719981 -0.002018507 0.003019485</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002967493 -0.002240355 -0.000216205</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003471526 0.000381362 0.001060474</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003897485 -0.002323639 0.005614437</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002857476 0.000238189 -0.002247366</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001620253 -0.002601572 -0.000823579</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003189142 0.000031944 -0.000741115</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.016992349 -0.010980269 0.001911253</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.153304111</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.027275512</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">-1770.19168854315</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1770.19170545436</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000016911215</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1770.19170246264</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000002991718</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1770.19170573909</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003276451</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1770.19170582786</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000088770</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1770.19170584821</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000020344</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1770.19170585363</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000005420</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1770.19170585420</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000574</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1770.19170585433</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">-1770.19170585430</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000035</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1770.19170585426</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000035</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">-1770.19170585</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">11</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.762604188420e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.029656079029e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.687627126428e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      407440 IEndB=      407440 NGot=   402653184 MDV=   402390907</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402390907 LenY=   402262302</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="358">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358</array>
                     <array dataType="xsd:string" dictRef="x:label" size="358">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V 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="358">-88.299816 -18.793551 -18.778119 -18.770212 -18.769797 -18.768092 -14.049903 -14.047097 -10.007360 -10.003297 -9.998101 -9.989999 -9.982906 -9.969386 -9.955111 -9.946052 -9.945370 -9.944259 -9.943263 -9.942966 -9.940689 -9.940532 -9.940262 -9.940112 -9.937387 -9.937035 -9.934249 -9.933601 -9.930548 -9.929181 -9.906733 -7.890862 -5.910922 -5.908529 -5.908326 -0.992993 -0.978526 -0.959868 -0.954091 -0.899522 -0.886185 -0.852630 -0.820656 -0.812427 -0.797677 -0.748821 -0.736419 -0.721796 -0.709777 -0.707128 -0.693311 -0.670067 -0.658862 -0.643074 -0.635293 -0.610931 -0.601570 -0.590615 -0.578780 -0.559878 -0.553251 -0.543899 -0.520240 -0.510740 -0.499279 -0.492613 -0.475306 -0.464672 -0.457449 -0.447156 -0.444773 -0.440887 -0.436452 -0.433746 -0.430868 -0.417964 -0.417023 -0.410788 -0.404781 -0.401739 -0.396822 -0.395863 -0.391970 -0.391592 -0.380942 -0.379299 -0.375742 -0.375182 -0.372586 -0.366234 -0.362468 -0.354762 -0.353756 -0.348158 -0.341924 -0.336851 -0.333436 -0.328606 -0.328394 -0.318461 -0.288258 -0.268902 -0.263284 -0.260462 -0.254527 -0.251155 -0.245686 -0.245277 -0.244245 -0.239709 -0.237100 -0.226157 -0.214167 -0.193370 -0.147850 -0.099725 -0.098370 -0.084553 -0.070227 -0.066586 -0.042392 -0.025013 -0.010974 -0.004073 0.001994 0.006491 0.052304 0.063224 0.066302 0.072335 0.078922 0.086219 0.087896 0.090448 0.097092 0.108804 0.111401 0.116353 0.117944 0.123052 0.130419 0.133477 0.135428 0.140447 0.142778 0.146086 0.147341 0.155214 0.158640 0.162451 0.167152 0.169495 0.173172 0.176987 0.184351 0.187256 0.188696 0.191846 0.202596 0.204828 0.210801 0.222973 0.226273 0.230790 0.232020 0.233681 0.237604 0.247457 0.248330 0.254685 0.256005 0.261787 0.265195 0.267007 0.272470 0.278556 0.282201 0.283905 0.288191 0.289468 0.298527 0.302686 0.310206 0.311245 0.316898 0.324016 0.329293 0.330536 0.336423 0.340817 0.341899 0.342900 0.345771 0.348930 0.351257 0.355352 0.358416 0.364602 0.365621 0.367261 0.372399 0.375999 0.377630 0.382831 0.384355 0.390049 0.390639 0.399252 0.403845 0.405642 0.409967 0.417010 0.423572 0.439978 0.445139 0.453374 0.460866 0.467403 0.469776 0.475401 0.481281 0.482114 0.484792 0.491978 0.504341 0.507612 0.511683 0.516786 0.528852 0.543175 0.548465 0.552506 0.557477 0.558511 0.563434 0.582776 0.590721 0.592845 0.600091 0.604200 0.608009 0.616153 0.624227 0.629143 0.634581 0.639886 0.654196 0.658961 0.672058 0.690969 0.707136 0.718822 0.721006 0.732182 0.741250 0.749623 0.757749 0.771147 0.783071 0.792769 0.807737 0.813394 0.826160 0.838174 0.842291 0.846323 0.860512 0.870534 0.888320 0.895421 0.906737 0.915573 0.923161 0.931588 0.935548 0.944245 0.954311 0.958930 0.973673 0.977353 0.985700 0.990129 1.002571 1.013530 1.030516 1.034961 1.038884 1.053128 1.058732 1.067968 1.073810 1.076376 1.085302 1.095387 1.111601 1.120133 1.124287 1.142705 1.150789 1.156813 1.167836 1.184187 1.191860 1.197846 1.222911 1.235068 1.240341 1.247604 1.263691 1.273931 1.282109 1.328907 1.347981 1.372193 1.420961 1.442069 1.469133 1.474684 1.499962 1.584107 1.647962 1.732073 1.782018 5.081123 5.109514 5.153011 7.390502 22.218634 22.288288 22.425153 22.488458 22.492709 22.530891 22.550798 22.554460 22.555963 22.564712 22.568655 22.602781 22.622640 22.632617 22.660483 22.677775 22.685130 22.700389 22.713219 22.720703 22.767495 22.773992 22.786624 31.446137 31.531526 41.436136 41.452500 41.522017 41.538186 41.560224 191.633985</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="358">121.098180 29.115577 29.117244 29.118698 29.117284 29.118567 22.043786 22.048662 15.954047 15.954402 15.954809 15.955127 15.956395 15.953028 15.955787 15.951863 15.953705 15.951351 15.951947 15.951964 15.953690 15.952487 15.957231 15.957402 15.954238 15.954627 15.955459 15.955588 15.953850 15.953819 15.955197 18.407326 17.468643 17.476192 17.477186 2.438180 2.564206 2.492312 2.681406 1.926662 2.841397 1.922939 1.576147 1.558740 1.587935 1.609765 1.675909 1.713733 1.712446 1.667571 1.747339 1.465998 2.113131 1.839846 1.806200 1.559261 1.532436 1.534424 1.594909 1.612452 1.731938 1.550219 1.650101 1.510719 1.534461 1.517009 1.607659 1.691224 1.383646 1.447436 1.398409 1.652888 1.546163 1.463189 1.437901 1.254395 1.115327 1.290891 1.550026 1.346755 1.361870 1.847879 1.926524 1.765251 1.780014 1.505928 1.235902 1.271672 1.378227 1.396249 1.447125 1.240732 1.403879 1.409654 1.399835 1.559306 1.442179 1.630347 1.472857 2.014560 1.521411 1.489861 1.593895 1.907239 1.260011 1.295883 2.290716 2.129743 1.946132 2.176146 2.312138 2.369879 1.747113 1.760877 1.864851 1.659751 2.867183 2.074307 1.465193 1.529211 1.834507 2.562779 2.871387 1.771518 2.045791 2.709432 1.312992 1.276066 1.452816 1.500668 1.807930 1.761559 1.544146 1.349116 1.564889 1.261502 1.580938 1.217988 1.255567 1.261115 1.574012 1.924956 1.329265 1.762063 1.443790 1.421828 1.453774 1.383350 1.345720 1.418152 1.430727 1.644576 1.489786 1.555447 1.396420 1.558076 1.273957 1.641239 1.524520 1.463140 1.624970 1.477123 1.279245 1.338642 1.324139 1.541537 1.613256 1.766387 1.440753 2.069773 1.511453 1.541807 1.313855 1.705076 1.639975 1.851947 1.369296 1.633693 2.064511 1.367511 1.553879 1.538474 2.059656 1.849652 1.802965 2.236920 1.849417 1.991322 1.903624 1.786260 1.790823 1.838209 2.169076 1.920851 1.778694 1.702842 1.749360 1.883165 1.699970 1.501897 2.098527 2.036100 1.921637 2.071426 2.133154 1.926312 1.587580 1.842770 2.070620 2.140791 1.922808 1.908068 1.656164 1.824816 1.913593 2.169526 2.873973 1.746916 2.591917 2.129786 1.930649 2.349847 2.037681 2.065830 1.979729 2.006419 2.124810 2.157156 2.364319 2.169384 2.269351 2.247103 2.707086 2.392732 2.036901 2.233918 2.582796 2.730761 2.517105 2.964522 2.433182 2.263115 2.194239 2.506233 2.555396 2.448015 2.421987 2.963974 2.650543 2.544811 2.585598 2.461245 2.355033 2.493515 2.530402 2.528320 2.595220 2.626407 2.396319 2.591344 2.673443 2.418491 2.435459 2.465137 2.593302 2.413408 2.787868 2.777908 2.769013 2.784042 2.819378 2.675278 2.691755 2.977067 2.811926 2.683637 2.889072 2.861335 2.834333 2.851661 2.853775 2.730997 2.995875 2.773369 2.769148 2.795617 2.877310 2.829947 2.811204 2.849675 2.807187 2.792287 2.763310 2.822645 2.742900 2.924231 2.932944 2.790862 2.815933 2.688349 2.767664 3.004469 2.889487 2.876864 2.971625 2.814831 3.187008 2.913868 2.978758 2.914658 2.906750 2.866723 3.042716 3.736852 3.001027 3.591467 3.948688 3.402878 4.064002 4.476354 5.210605 5.311815 5.089256 13.878601 13.803059 13.877563 29.756761 57.414843 57.409535 57.408005 57.412093 57.389717 57.411154 57.404962 57.405083 57.403276 57.398681 57.410751 57.411366 57.396721 57.404470 57.394510 57.403336 57.399983 57.400311 57.395646 57.392657 57.384808 57.386603 57.380279 80.072250 80.070697 105.853901 105.851974 105.843322 105.846623 105.839354 495.403978</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.762604188420D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT20418.800S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-03-25T17:36:35.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.grossorbpop">
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                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
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                     <list cmlx:templateRef="row">
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="51">S O O O O O N N C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H</array>
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                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
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                     <module cmlx:templateRef="l601.orbital.closedshell">
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                     </module>
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                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.grossorbpop">
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                     <array dataType="xsd:string"
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                            size="358">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   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|31  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S|38  H  1S|2S|39  H  1S|2S|40  H  1S|2S|41  H  1S|2S|42  H  1S|2S|43  H  1S|2S|44  H  1S|2S|45  H  1S|2S|46  H  1S|2S|47  H  1S|2S|48  H  1S|2S|49  H  1S|2S|50  H  1S|2S|51  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="358">0.74106 1.22733 0.97845 1.00478 1.13552 0.62204 1.79633 1.79631 1.79749 0.20847 0.20942 0.20960 0.69921 0.68982 0.69890 0.32725 0.42709 0.47028 1.13286 0.85890 0.97895 1.02018 0.96911 1.14065 1.15450 0.36724 0.44995 0.46219 1.13285 0.85889 0.97912 1.01618 1.04202 1.12417 1.09972 0.39718 0.44950 0.43678 1.13232 0.85939 0.95001 0.89907 1.10863 1.12292 1.21737 0.26074 0.34185 0.48201 1.13249 0.85923 0.96265 0.89513 1.23053 1.11913 1.02767 0.38254 0.30311 0.40086 1.13247 0.85925 0.95965 0.90361 1.24066 1.09403 1.04708 0.41551 0.27172 0.40878 1.15910 0.83108 0.81805 0.78079 0.97626 1.02023 1.12693 0.13438 0.19196 0.45455 1.15978 0.83048 0.85718 0.82568 0.93552 0.91471 1.04322 0.14293 0.24796 0.27941 1.17422 0.81375 0.73650 0.52819 0.89867 0.90510 0.83594 -0.07457 -0.12423 0.24523 1.17420 0.81379 0.73847 0.49214 0.90473 0.90818 0.83654 -0.06758 -0.16888 0.25991 1.17437 0.81386 0.76140 0.36741 0.91003 0.87614 0.78605 -0.12950 -0.03320 0.16992 1.17448 0.81367 0.74039 0.68841 0.88064 0.83972 0.82600 0.07165 0.08928 0.13478 1.17436 0.81408 0.76204 0.33529 0.82779 0.90048 0.85231 -0.07119 -0.07496 0.01694 1.17434 0.81372 0.75208 0.48524 0.90343 0.92846 0.77841 -0.14727 -0.20318 0.21345 1.17451 0.81363 0.77857 0.38176 0.91274 0.86967 0.71840 0.13885 0.16345 0.18336 1.17432 0.81373 0.75155 0.48301 0.92651 0.90507 0.78725 -0.10997 -0.24838 0.21697 1.17441 0.81392 0.75687 0.40806 0.91784 0.84858 0.80540 -0.07403 -0.14139 0.04061 1.17452 0.81362 0.78015 0.38096 0.91176 0.87887 0.71016 0.21764 0.03656 0.18324 1.17430 0.81392 0.74878 0.56642 0.89999 0.90000 0.83907 0.02400 0.22101 0.21216 1.17444 0.81382 0.77376 0.35094 0.91695 0.84280 0.77166 0.04252 0.05610 0.17775 1.17435 0.81400 0.75462 0.53784 0.95281 0.90438 0.76534 0.15667 0.03411 0.24255 1.17437 0.81404 0.75168 0.56782 0.92973 0.87270 0.81669 0.16284 0.15516 0.20567 1.17441 0.81403 0.75544 0.54624 0.91378 0.88266 0.81167 0.06044 0.19063 0.20495 1.17437 0.81401 0.75425 0.57129 0.90523 0.95805 0.75589 0.07566 0.12939 0.22795 1.17438 0.81396 0.75559 0.56608 0.93031 0.94556 0.73447 0.08166 0.17238 0.21443 1.17439 0.81396 0.75604 0.56474 0.91884 0.95751 0.73273 0.09949 0.14619 0.21330 1.17416 0.81429 0.72000 0.74680 0.86008 0.92804 0.95557 0.14195 0.22471 0.25360 1.17443 0.81410 0.75757 0.54072 0.92015 0.93918 0.73861 0.00841 0.10163 0.23007 1.17426 0.81439 0.73418 0.69695 0.87724 0.88548 0.92344 0.15752 0.16436 0.18793 1.17426 0.81440 0.73449 0.69796 0.85393 0.94443 0.88817 0.12804 0.21682 0.15876 1.17442 0.81411 0.75703 0.54188 0.94452 0.91327 0.74223 0.15353 -0.04871 0.23443 0.45278 0.16543 0.50354 0.15294 0.51446 0.21950 0.51259 0.23044 0.51416 0.24208 0.50944 0.22400 0.50991 0.19494 0.50998 0.19537 0.50017 0.20392 0.50832 0.25664 0.51063 0.26055 0.50870 0.28500 0.50568 0.21820 0.50625 0.24189 0.50627 0.21759 0.50979 0.28864 0.50638 0.24066 0.51484 0.24449 0.51474 0.24368 0.43075 0.17754</matrix>
                  </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="51">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="51">S O O O O O N N C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="51">0.960673 -0.534526 -0.536423 -0.374313 -0.313339 -0.332755 -0.493316 -0.236869 0.061199 0.108480 0.303520 -0.259025 0.462843 0.301321 -0.134944 0.299940 0.449743 -0.087478 -0.399651 0.079265 -0.336684 -0.450696 -0.354250 -0.366080 -0.388834 -0.377194 -0.819189 -0.224858 -0.615734 -0.611245 -0.226709 0.381799 0.343520 0.266033 0.256976 0.243753 0.266553 0.295155 0.294645 0.295917 0.235040 0.228829 0.206300 0.276116 0.251852 0.276137 0.201578 0.252962 0.240666 0.241585 0.391715</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">-1.86435026e-01 -1.16833078e+00 2.53644369e+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">-0.4739 -2.9696 6.4470</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">7.1138</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-171.7769 -185.2267 -202.9625</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">13.1249 35.7032 4.7203</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">14.8785 1.4287 -16.3071 13.1249 35.7032 4.7203</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-349.2808 -91.2608 66.7337 -7.5963 -122.6282 184.9715 -104.3619 -24.3556 45.2632 14.2687</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-18992.1230 -3874.1247 -955.8103 286.7092 1421.2632 -136.6864 185.2290 278.4677 201.4506 -3807.8062 -4000.4263 -815.4982 217.7080 184.6858 -198.0384</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">-1770.1917059</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">2.305E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.696E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">11.0617726,1.0621809,-12.1239535,9.7580239,26.5444828,3.5094149</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C23H20N2O5S1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.186435 -1.1683308 2.5364437</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="S"
                        id="a1"
                        x3="4.94532501"
                        y3="0.60926554"
                        z3="-1.32326473">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000022785 0.000036414 -0.000010504</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000035730 0.000039305 0.000031871</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000011079 -0.000007799 0.000027196</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000041647 -0.000006129 0.000004022</array>
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                  <bond atomRefs2="a9 a10" order="S"/>
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               <property dictRef="cml:molmass">
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               <formula convention="iupac:inchi"
                        inline="InChI=1S/C23H20N2O5S/c1-13-8-9-14(12-19(13)31(29,30)25(2)3)24-17-10-11-18(26)21-20(17)22(27)15-6-4-5-7-16(15)23(21)28/h4-12,24,26H,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-KIMIK2069</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000278250</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-Mar-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
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               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">147</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C23H20N2O5S)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
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                        y3="0.60927"
                        z3="-1.32327"/>
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                        x3="6.20688"
                        y3="-0.16232"
                        z3="-1.99442"/>
                  <atom elementType="O"
                        id="a3"
                        x3="3.86127"
                        y3="1.42035"
                        z3="-2.22599"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-2.82901"
                        y3="3.75168"
                        z3="-0.12436"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-1.94875"
                        y3="-2.29323"
                        z3="0.40587"/>
                  <atom elementType="O"
                        id="a6"
                        x3="-4.8767"
                        y3="2.35105"
                        z3="-0.32787"/>
                  <atom elementType="N"
                        id="a7"
                        x3="0.22953"
                        y3="-0.92618"
                        z3="0.50029"/>
                  <atom elementType="N"
                        id="a8"
                        x3="5.70657"
                        y3="1.95198"
                        z3="-0.22489"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.94737"
                        y3="0.1185"
                        z3="0.18766"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.73739"
                        y3="1.31184"
                        z3="0.0209"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.51882"
                        y3="0.23188"
                        z3="0.34375"/>
                  <atom elementType="C"
                        id="a12"
                        x3="3.8973"
                        y3="-0.62084"
                        z3="-0.24893"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.62769"
                        y3="-1.11518"
                        z3="0.4775"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-4.07895"
                        y3="-1.24989"
                        z3="-0.00382"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.60926"
                        y3="-1.18991"
                        z3="0.20493"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-4.84983"
                        y3="-0.06198"
                        z3="-0.18809"/>
                  <atom elementType="C"
                        id="a17"
                        x3="4.46714"
                        y3="-1.73171"
                        z3="0.41787"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-4.18595"
                        y3="1.25305"
                        z3="-0.17042"/>
                  <atom elementType="C"
                        id="a19"
                        x3="2.52905"
                        y3="-0.30492"
                        z3="-0.26337"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-2.11445"
                        y3="2.59878"
                        z3="0.03463"/>
                  <atom elementType="C"
                        id="a21"
                        x3="0.06758"
                        y3="1.54754"
                        z3="0.39309"/>
                  <atom elementType="C"
                        id="a22"
                        x3="2.15471"
                        y3="-2.24477"
                        z3="1.16516"/>
                  <atom elementType="C"
                        id="a23"
                        x3="3.52696"
                        y3="-2.54228"
                        z3="1.11734"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-0.70411"
                        y3="2.69386"
                        z3="0.24402"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-4.72885"
                        y3="-2.51006"
                        z3="-0.01673"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-6.25223"
                        y3="-0.14881"
                        z3="-0.38262"/>
                  <atom elementType="C"
                        id="a27"
                        x3="5.93724"
                        y3="-2.10882"
                        z3="0.41659"/>
                  <atom elementType="C"
                        id="a28"
                        x3="-6.12093"
                        y3="-2.5884"
                        z3="-0.21287"/>
                  <atom elementType="C"
                        id="a29"
                        x3="4.65639"
                        y3="2.75701"
                        z3="0.43533"/>
                  <atom elementType="C"
                        id="a30"
                        x3="6.76742"
                        y3="1.42304"
                        z3="0.65732"/>
                  <atom elementType="C"
                        id="a31"
                        x3="-6.88535"
                        y3="-1.40551"
                        z3="-0.39625"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-0.39307"
                        y3="-1.77577"
                        z3="0.5735"/>
                  <atom elementType="H"
                        id="a33"
                        x3="2.18511"
                        y3="0.50441"
                        z3="-0.91545"/>
                  <atom elementType="H"
                        id="a34"
                        x3="1.1372"
                        y3="1.65169"
                        z3="0.5876"/>
                  <atom elementType="H"
                        id="a35"
                        x3="1.47337"
                        y3="-2.89209"
                        z3="1.72823"/>
                  <atom elementType="H"
                        id="a36"
                        x3="3.89899"
                        y3="-3.42977"
                        z3="1.64174"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-0.25661"
                        y3="3.69059"
                        z3="0.29185"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-4.11863"
                        y3="-3.40649"
                        z3="0.12757"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-6.81458"
                        y3="0.77972"
                        z3="-0.51946"/>
                  <atom elementType="H"
                        id="a40"
                        x3="6.40086"
                        y3="-1.92577"
                        z3="-0.56659"/>
                  <atom elementType="H"
                        id="a41"
                        x3="6.50417"
                        y3="-1.52211"
                        z3="1.16433"/>
                  <atom elementType="H"
                        id="a42"
                        x3="6.05543"
                        y3="-3.1734"
                        z3="0.67934"/>
                  <atom elementType="H"
                        id="a43"
                        x3="4.19104"
                        y3="2.26032"
                        z3="1.31738"/>
                  <atom elementType="H"
                        id="a44"
                        x3="3.88478"
                        y3="3.0128"
                        z3="-0.30979"/>
                  <atom elementType="H"
                        id="a45"
                        x3="5.1278"
                        y3="3.6985"
                        z3="0.77143"/>
                  <atom elementType="H"
                        id="a46"
                        x3="7.39752"
                        y3="0.72587"
                        z3="0.08055"/>
                  <atom elementType="H"
                        id="a47"
                        x3="6.3858"
                        y3="0.92469"
                        z3="1.57714"/>
                  <atom elementType="H"
                        id="a48"
                        x3="7.39935"
                        y3="2.27825"
                        z3="0.95923"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-6.6167"
                        y3="-3.56486"
                        z3="-0.2247"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-7.96775"
                        y3="-1.47237"
                        z3="-0.54807"/>
                  <atom elementType="H"
                        id="a51"
                        x3="-3.83419"
                        y3="3.45857"
                        z3="-0.24949"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a4 a20" order="S"/>
                  <bond atomRefs2="a4 a51" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a32" order="S"/>
                  <bond atomRefs2="a8 a29" order="S"/>
                  <bond atomRefs2="a8 a30" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a18" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a12 a19" order="S"/>
                  <bond atomRefs2="a13 a22" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a25" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a26" order="S"/>
                  <bond atomRefs2="a17 a27" order="S"/>
                  <bond atomRefs2="a17 a23" order="S"/>
                  <bond atomRefs2="a19 a33" order="S"/>
                  <bond atomRefs2="a20 a24" order="S"/>
                  <bond atomRefs2="a21 a24" order="S"/>
                  <bond atomRefs2="a21 a34" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a22 a35" order="S"/>
                  <bond atomRefs2="a23 a36" order="S"/>
                  <bond atomRefs2="a24 a37" order="S"/>
                  <bond atomRefs2="a25 a28" order="S"/>
                  <bond atomRefs2="a25 a38" order="S"/>
                  <bond atomRefs2="a26 a31" order="S"/>
                  <bond atomRefs2="a26 a39" order="S"/>
                  <bond atomRefs2="a27 a41" order="S"/>
                  <bond atomRefs2="a27 a42" order="S"/>
                  <bond atomRefs2="a27 a40" order="S"/>
                  <bond atomRefs2="a28 a31" order="S"/>
                  <bond atomRefs2="a28 a49" order="S"/>
                  <bond atomRefs2="a29 a43" order="S"/>
                  <bond atomRefs2="a29 a45" order="S"/>
                  <bond atomRefs2="a29 a44" order="S"/>
                  <bond atomRefs2="a30 a47" order="S"/>
                  <bond atomRefs2="a30 a48" order="S"/>
                  <bond atomRefs2="a30 a46" order="S"/>
                  <bond atomRefs2="a31 a50" order="S"/>
               </bondArray>
               <formula concise="C23H20N2O5S"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">416.3214999999997</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/C23H20N2O5S/c1-13-8-9-14(12-19(13)31(29,30)25(2)3)24-17-10-11-18(26)21-20(17)22(27)15-6-4-5-7-16(15)23(21)28/h4-12,24,26H,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,29,30,28,31,25,26,23,22,21,24,19,17,13,14,16,11,20,12,9,10,15,18,7,8,4,5,6,2,3,1/E:(2,3)(29,30)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,27.1,28.1,29.1,30.1/rA:51SO1O1OO1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3CCC3HHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;;;s1;;s9;s7s9;s1;s7;;s5s9s14;s14;s12;s6s10s16;s12s13;s4s10;s11;s13;s17s22;s20s21;s14;s16;s17;s25;s8;s8;s26s28;s7;s19;s21;s22;s23;s24;s25;s26;s27;s27;s27;s29;s29;s29;s30;s30;s30;s28;s31;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4035.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=000278250-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000278250</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="51">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="51">32 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="51">31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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="51">0 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="51">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000339 0.000063 0.112790 0.024142</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-2.956392e-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">3076.1377635293</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">358</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">836</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">358</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">114</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">114</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">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">51</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.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C23H20N2O5S</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S"
                                 id="a1"
                                 x3="-4.619168"
                                 y3="0.459136"
                                 z3="1.102583">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-5.860892"
                                 y3="-0.28136"
                                 z3="1.842244">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-3.586264"
                                 y3="1.415874"
                                 z3="1.918489">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="3.042598"
                                 y3="3.767062"
                                 z3="-0.349079">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="2.418615"
                                 y3="-2.330245"
                                 z3="-0.174756">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="5.141216"
                                 y3="2.48835"
                                 z3="0.047089">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="0.188843"
                                 y3="-1.077609"
                                 z3="-0.460476">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="-5.413276"
                                 y3="1.630147"
                                 z3="-0.157146">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.315219"
                                 y3="0.088172"
                                 z3="-0.24265">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="3.052851"
                                 y3="1.325357"
                                 z3="-0.206739">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.886462"
                                 y3="0.121599"
                                 z3="-0.431135">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.501872"
                                 y3="-0.84279"
                                 z3="0.195749">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.200676"
                                 y3="-1.321931"
                                 z3="-0.435242">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="4.496553"
                                 y3="-1.156391"
                                 z3="0.138943">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.029873"
                                 y3="-1.183878"
                                 z3="-0.096103">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="5.214954"
                                 y3="0.076634"
                                 z3="0.192612">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-4.013393"
                                 y3="-2.04743"
                                 z3="-0.343288">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="4.498701"
                                 y3="1.351081"
                                 z3="0.010566">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-2.148087"
                                 y3="-0.469443"
                                 z3="0.192087">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="2.378566"
                                 y3="2.574126"
                                 z3="-0.380983">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="0.248204"
                                 y3="1.396246"
                                 z3="-0.643607">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-1.668264"
                                 y3="-2.545774"
                                 z3="-0.992181">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-3.027974"
                                 y3="-2.893713"
                                 z3="-0.928926">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="0.969767"
                                 y3="2.583919"
                                 z3="-0.619976">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="5.196697"
                                 y3="-2.377562"
                                 z3="0.309591">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="6.615768"
                                 y3="0.072956"
                                 z3="0.415757">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-5.466733"
                                 y3="-2.48398"
                                 z3="-0.31823">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="6.586833"
                                 y3="-2.373062"
                                 z3="0.533192">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-4.384283"
                                 y3="2.396121"
                                 z3="-0.892883">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="-6.434837"
                                 y3="0.956737"
                                 z3="-0.985642">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="7.298997"
                                 y3="-1.145391"
                                 z3="0.586481">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="0.846687"
                                 y3="-1.902661"
                                 z3="-0.424155">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-1.849725"
                                 y3="0.424671"
                                 z3="0.748904">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-0.820878"
                                 y3="1.43127"
                                 z3="-0.864091">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-0.950645"
                                 y3="-3.225092"
                                 z3="-1.465296">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-3.353648"
                                 y3="-3.851608"
                                 z3="-1.350139">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="0.483169"
                                 y3="3.548215"
                                 z3="-0.791362">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="4.626211"
                                 y3="-3.309864"
                                 z3="0.263487">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="7.137271"
                                 y3="1.034196"
                                 z3="0.450006">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-5.95599"
                                 y3="-2.20676"
                                 z3="0.629854">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-6.042701"
                                 y3="-2.013672"
                                 z3="-1.137881">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-5.536614"
                                 y3="-3.576078"
                                 z3="-0.455183">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-3.882494"
                                 y3="1.81964"
                                 z3="-1.703523">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-3.637977"
                                 y3="2.770127"
                                 z3="-0.172348">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-4.887042"
                                 y3="3.270772"
                                 z3="-1.344316">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-7.046974"
                                 y3="0.305863"
                                 z3="-0.339584">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-6.015911"
                                 y3="0.370629"
                                 z3="-1.834774">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-7.095105"
                                 y3="1.742975"
                                 z3="-1.395215">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="7.121508"
                                 y3="-3.319421"
                                 z3="0.667134">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="8.380143"
                                 y3="-1.14788"
                                 z3="0.760356">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="4.056288"
                                 y3="3.533673"
                                 z3="-0.176096">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a4 a20" order="S"/>
                           <bond atomRefs2="a4 a51" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a32" order="S"/>
                           <bond atomRefs2="a8 a29" order="S"/>
                           <bond atomRefs2="a8 a30" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a12 a19" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                           <bond atomRefs2="a13 a19" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a25" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a26" order="S"/>
                           <bond atomRefs2="a17 a27" order="S"/>
                           <bond atomRefs2="a17 a23" order="S"/>
                           <bond atomRefs2="a19 a33" order="S"/>
                           <bond atomRefs2="a20 a24" order="S"/>
                           <bond atomRefs2="a21 a24" order="S"/>
                           <bond atomRefs2="a21 a34" order="S"/>
                           <bond atomRefs2="a22 a23" order="S"/>
                           <bond atomRefs2="a22 a35" order="S"/>
                           <bond atomRefs2="a23 a36" order="S"/>
                           <bond atomRefs2="a24 a37" order="S"/>
                           <bond atomRefs2="a25 a28" order="S"/>
                           <bond atomRefs2="a25 a38" order="S"/>
                           <bond atomRefs2="a26 a31" order="S"/>
                           <bond atomRefs2="a26 a39" order="S"/>
                           <bond atomRefs2="a27 a41" order="S"/>
                           <bond atomRefs2="a27 a42" order="S"/>
                           <bond atomRefs2="a27 a40" order="S"/>
                           <bond atomRefs2="a28 a31" order="S"/>
                           <bond atomRefs2="a28 a49" order="S"/>
                           <bond atomRefs2="a29 a43" order="S"/>
                           <bond atomRefs2="a29 a45" order="S"/>
                           <bond atomRefs2="a29 a44" order="S"/>
                           <bond atomRefs2="a30 a47" order="S"/>
                           <bond atomRefs2="a30 a48" order="S"/>
                           <bond atomRefs2="a30 a46" order="S"/>
                           <bond atomRefs2="a31 a50" order="S"/>
                        </bondArray>
                        <formula concise="C23H20N2O5S"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">416.3214999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C23H20N2O5S/c1-13-8-9-14(12-19(13)31(29,30)25(2)3)24-17-10-11-18(26)21-20(17)22(27)15-6-4-5-7-16(15)23(21)28/h4-12,24,26H,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,29,30,28,31,25,26,23,22,21,24,19,17,13,14,16,11,20,12,9,10,15,18,7,8,4,5,6,2,3,1/E:(2,3)(29,30)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,27.1,28.1,29.1,30.1/rA:51SO1O1OO1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3CCC3HHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;;;s1;;s9;s7s9;s1;s7;;s5s9s14;s14;s12;s6s10s16;s12s13;s4s10;s11;s13;s17s22;s20s21;s14;s16;s17;s25;s8;s8;s26s28;s7;s19;s21;s22;s23;s24;s25;s26;s27;s27;s27;s29;s29;s29;s30;s30;s30;s28;s31;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2952313 0.0621972 0.0541508</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= 26565 NPrTT= 136170 LenC2= 20270 LenP2D= 60849.</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= 358 RedAO= T EigKep= 1.22D-04 NBF= 358</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 358 1.00D-06 EigRej= -1.00D+00 NBFU= 358</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= 333 333 333 333 333 MxSgAt= 51 MxSgA2= 51.</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">-1769.40011830325</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1769.56773768348</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.167619380235</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1768.76196879611</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.805768887369</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1769.46242303681</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.700454240694</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1770.07157650510</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.609153468295</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1770.09730953380</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.025733028694</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1770.15059594889</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.053286415090</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1770.18646523684</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.035869287955</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1770.19108450874</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004619271904</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1770.19161179047</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000527281723</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1770.19168253594</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000070745473</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1770.19169038279</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000007846849</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1770.19154465298</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000145729815</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1770.19157717295</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000032519973</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1770.19151796748</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000059205466</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1770.19158159841</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000063630930</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1770.19158533174</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003733329</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1770.19158537394</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000042201</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1770.19158537915</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000005205</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1770.19158538038</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001235</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1770.19158538061</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000229</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1770.19158538062</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000008</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1770.19158538</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">22</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.762604906435e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.029656202351e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.687627768169e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      408028 IEndB=      408028 NGot=   402653184 MDV=   402390319</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402390319 LenY=   402261714</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    51.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     52 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=11111111111111111111111111111111111111111111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=1</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= 402652312 using IRadAn= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Generate precomputed XC quadrature information.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">IRaf= 640000000 NMat= 156 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 156 NMatS0= 156 NMatT0= 0 NMatD0= 156 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Integrals replicated using symmetry in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 156 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">153 vectors produced by pass 0 Test12= 2.78D-14 1.00D-09 XBig12= 4.20D+03 5.61D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 153 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">153 vectors produced by pass 1 Test12= 2.78D-14 1.00D-09 XBig12= 1.12D+03 4.08D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">153 vectors produced by pass 2 Test12= 2.78D-14 1.00D-09 XBig12= 3.37D+00 1.55D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">153 vectors produced by pass 3 Test12= 2.78D-14 1.00D-09 XBig12= 2.20D-03 3.22D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">127 vectors produced by pass 4 Test12= 2.78D-14 1.00D-09 XBig12= 5.21D-07 4.48D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">28 vectors produced by pass 5 Test12= 2.78D-14 1.00D-09 XBig12= 6.77D-11 5.60D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 2.78D-14 1.00D-09 XBig12= 1.14D-14 5.72D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.52D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 770 with 156 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 391.02 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">648.395 -8.645 358.468 35.661 -1.873 166.204</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">1388.021 -29.225 909.146 107.996 -4.697 325.830</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">PT13602.500S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-03-25T18:33:43.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="114">-88.29982 -18.79355 -18.77813 -18.77022 -18.76980 -18.76810 -14.04990 -14.04708 -10.00736 -10.00330 -9.99810 -9.98999 -9.98289 -9.96938 -9.95510 -9.94605 -9.94536 -9.94425 -9.94326 -9.94296 -9.94068 -9.94053 -9.94026 -9.94011 -9.93737 -9.93702 -9.93424 -9.93359 -9.93054 -9.92917 -9.90672 -7.89086 -5.91092 -5.90853 -5.90832 -0.99299 -0.97853 -0.95987 -0.95409 -0.89952 -0.88619 -0.85262 -0.82065 -0.81241 -0.79766 -0.74881 -0.73642 -0.72179 -0.70977 -0.70713 -0.69331 -0.67007 -0.65886 -0.64307 -0.63529 -0.61092 -0.60157 -0.59061 -0.57877 -0.55987 -0.55325 -0.54389 -0.52024 -0.51073 -0.49927 -0.49261 -0.47530 -0.46467 -0.45745 -0.44715 -0.44477 -0.44088 -0.43645 -0.43374 -0.43087 -0.41797 -0.41702 -0.41079 -0.40478 -0.40174 -0.39682 -0.39586 -0.39197 -0.39159 -0.38094 -0.37930 -0.37574 -0.37518 -0.37258 -0.36623 -0.36246 -0.35476 -0.35375 -0.34815 -0.34192 -0.33685 -0.33343 -0.32860 -0.32839 -0.31846 -0.28825 -0.26890 -0.26328 -0.26047 -0.25453 -0.25115 -0.24569 -0.24528 -0.24425 -0.23971 -0.23710 -0.22616 -0.21416 -0.19337</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="244">-0.14785 -0.09972 -0.09836 -0.08455 -0.07022 -0.06658 -0.04239 -0.02501 -0.01097 -0.00407 0.00199 0.00647 0.05231 0.06322 0.06630 0.07234 0.07893 0.08623 0.08791 0.09046 0.09710 0.10882 0.11141 0.11636 0.11795 0.12306 0.13043 0.13348 0.13544 0.14045 0.14278 0.14610 0.14735 0.15523 0.15864 0.16245 0.16716 0.16950 0.17318 0.17700 0.18436 0.18726 0.18870 0.19185 0.20260 0.20485 0.21081 0.22302 0.22627 0.23080 0.23202 0.23369 0.23761 0.24744 0.24835 0.25470 0.25601 0.26180 0.26521 0.26701 0.27248 0.27855 0.28221 0.28393 0.28821 0.28947 0.29858 0.30270 0.31021 0.31122 0.31690 0.32403 0.32930 0.33057 0.33643 0.34081 0.34191 0.34291 0.34575 0.34893 0.35131 0.35536 0.35845 0.36464 0.36564 0.36728 0.37241 0.37601 0.37778 0.38285 0.38438 0.39005 0.39067 0.39929 0.40387 0.40570 0.41002 0.41703 0.42353 0.43999 0.44511 0.45338 0.46086 0.46738 0.46979 0.47540 0.48130 0.48212 0.48482 0.49199 0.50438 0.50762 0.51172 0.51679 0.52887 0.54318 0.54848 0.55251 0.55748 0.55853 0.56343 0.58280 0.59075 0.59286 0.60012 0.60421 0.60801 0.61612 0.62425 0.62917 0.63460 0.63986 0.65417 0.65897 0.67206 0.69098 0.70713 0.71879 0.72102 0.73217 0.74125 0.74962 0.75775 0.77116 0.78307 0.79278 0.80772 0.81339 0.82615 0.83818 0.84230 0.84631 0.86050 0.87057 0.88832 0.89541 0.90674 0.91561 0.92313 0.93161 0.93556 0.94425 0.95433 0.95892 0.97367 0.97731 0.98566 0.99016 1.00256 1.01352 1.03054 1.03497 1.03887 1.05313 1.05870 1.06797 1.07382 1.07638 1.08528 1.09537 1.11160 1.12017 1.12429 1.14270 1.15080 1.15680 1.16785 1.18420 1.19186 1.19784 1.22291 1.23506 1.24036 1.24761 1.26372 1.27395 1.28210 1.32890 1.34797 1.37221 1.42096 1.44208 1.46912 1.47467 1.49997 1.58409 1.64795 1.73207 1.78204 5.08112 5.10952 5.15300 7.39048 22.21864 22.28830 22.42516 22.48846 22.49271 22.53090 22.55081 22.55447 22.55597 22.56471 22.56866 22.60279 22.62265 22.63262 22.66050 22.67778 22.68514 22.70040 22.71323 22.72071 22.76750 22.77400 22.78663 31.44616 31.53152 41.43613 41.45249 41.52201 41.53818 41.56022 191.63398</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="51">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="51">S O O O O O N N C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="51">0.960202 -0.534445 -0.536378 -0.374323 -0.313317 -0.332721 -0.493204 -0.236654 0.061320 0.108793 0.303440 -0.258622 0.462979 0.301437 -0.135188 0.299968 0.449744 -0.087767 -0.399865 0.079209 -0.336602 -0.450850 -0.354207 -0.366042 -0.388939 -0.377214 -0.818981 -0.224820 -0.615712 -0.611331 -0.226710 0.381786 0.343538 0.266013 0.256980 0.243714 0.266524 0.295165 0.294654 0.295865 0.234971 0.228776 0.206292 0.276108 0.251815 0.276132 0.201558 0.252967 0.240633 0.241581 0.391725</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="31">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="31">S O O O O O N N C C C C C C C C C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="31">0.960202 -0.534445 -0.536378 0.017402 -0.313317 -0.332721 -0.111418 -0.236654 0.061320 0.108793 0.303440 -0.258622 0.462979 0.301437 -0.135188 0.299968 0.449744 -0.087767 -0.056327 0.079209 -0.070589 -0.193870 -0.110494 -0.099517 -0.093774 -0.082560 -0.059368 0.015813 0.118502 0.119326 0.014871</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">2.81653815e-01 -1.44873542e+00 -2.37787290e+00</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
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                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">6.48395021e+02 -8.64469234e+00 3.58467593e+02 3.56605791e+01 -1.87262416e+00 1.66204087e+02</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
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                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-7.7638 -6.4014 0.0004 0.0010 0.0013 5.9304 8.6071 13.5166 29.3704</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
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                        z3="0.771427"/>
                  <atom elementType="H"
                        id="a46"
                        x3="7.397525"
                        y3="0.725869"
                        z3="0.08055"/>
                  <atom elementType="H"
                        id="a47"
                        x3="6.385803"
                        y3="0.924692"
                        z3="1.577135"/>
                  <atom elementType="H"
                        id="a48"
                        x3="7.399348"
                        y3="2.278251"
                        z3="0.959226"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-6.6167"
                        y3="-3.564861"
                        z3="-0.224704"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-7.967753"
                        y3="-1.472366"
                        z3="-0.548066"/>
                  <atom elementType="H"
                        id="a51"
                        x3="-3.834187"
                        y3="3.458565"
                        z3="-0.249486"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a4 a20" order="S"/>
                  <bond atomRefs2="a4 a51" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a32" order="S"/>
                  <bond atomRefs2="a8 a29" order="S"/>
                  <bond atomRefs2="a8 a30" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a18" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a12 a19" order="S"/>
                  <bond atomRefs2="a13 a22" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a25" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a26" order="S"/>
                  <bond atomRefs2="a17 a27" order="S"/>
                  <bond atomRefs2="a17 a23" order="S"/>
                  <bond atomRefs2="a19 a33" order="S"/>
                  <bond atomRefs2="a20 a24" order="S"/>
                  <bond atomRefs2="a21 a24" order="S"/>
                  <bond atomRefs2="a21 a34" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a22 a35" order="S"/>
                  <bond atomRefs2="a23 a36" order="S"/>
                  <bond atomRefs2="a24 a37" order="S"/>
                  <bond atomRefs2="a25 a28" order="S"/>
                  <bond atomRefs2="a25 a38" order="S"/>
                  <bond atomRefs2="a26 a31" order="S"/>
                  <bond atomRefs2="a26 a39" order="S"/>
                  <bond atomRefs2="a27 a41" order="S"/>
                  <bond atomRefs2="a27 a42" order="S"/>
                  <bond atomRefs2="a27 a40" order="S"/>
                  <bond atomRefs2="a28 a31" order="S"/>
                  <bond atomRefs2="a28 a49" order="S"/>
                  <bond atomRefs2="a29 a43" order="S"/>
                  <bond atomRefs2="a29 a45" order="S"/>
                  <bond atomRefs2="a29 a44" order="S"/>
                  <bond atomRefs2="a30 a47" order="S"/>
                  <bond atomRefs2="a30 a48" order="S"/>
                  <bond atomRefs2="a30 a46" order="S"/>
                  <bond atomRefs2="a31 a50" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">416.3214999999997</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C23H20N2O5S/c1-13-8-9-14(12-19(13)31(29,30)25(2)3)24-17-10-11-18(26)21-20(17)22(27)15-6-4-5-7-16(15)23(21)28/h4-12,24,26H,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,29,30,28,31,25,26,23,22,21,24,19,17,13,14,16,11,20,12,9,10,15,18,7,8,4,5,6,2,3,1/E:(2,3)(29,30)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,27.1,28.1,29.1,30.1/rA:51SO1O1OO1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3CCC3HHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;;;s1;;s9;s7s9;s1;s7;;s5s9s14;s14;s12;s6s10s16;s12s13;s4s10;s11;s13;s17s22;s20s21;s14;s16;s17;s25;s8;s8;s26s28;s7;s19;s21;s22;s23;s24;s25;s26;s27;s27;s27;s29;s29;s29;s30;s30;s30;s28;s31;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
