<?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-KIMIK2079</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000278783</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">21-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="2.9953"
                        y3="0.73222"
                        z3="0.04128"/>
                  <atom elementType="S"
                        id="a2"
                        x3="0.25337"
                        y3="2.07786"
                        z3="-0.97463"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-2.57774"
                        y3="-0.81725"
                        z3="1.86666"/>
                  <atom elementType="O"
                        id="a4"
                        x3="3.81924"
                        y3="0.95829"
                        z3="1.19855"/>
                  <atom elementType="O"
                        id="a5"
                        x3="2.62231"
                        y3="1.81209"
                        z3="-0.85909"/>
                  <atom elementType="O"
                        id="a6"
                        x3="-0.38435"
                        y3="-1.30341"
                        z3="2.0975"/>
                  <atom elementType="N"
                        id="a7"
                        x3="1.44437"
                        y3="0.18639"
                        z3="0.62058"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.03321"
                        y3="1.23347"
                        z3="-0.08612"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.02706"
                        y3="0.42718"
                        z3="0.58775"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.26471"
                        y3="0.76203"
                        z3="0.20387"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.50959"
                        y3="2.14519"
                        z3="-0.95069"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.48061"
                        y3="1.07005"
                        z3="0.15185"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.58028"
                        y3="-0.61814"
                        z3="-0.8315"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.17735"
                        y3="3.13346"
                        z3="-1.81128"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-1.25748"
                        y3="-0.62733"
                        z3="1.56152"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-4.11019"
                        y3="1.80153"
                        z3="1.17112"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-4.23252"
                        y3="0.2066"
                        z3="-0.65987"/>
                  <atom elementType="C"
                        id="a18"
                        x3="3.15472"
                        y3="-0.84337"
                        z3="-2.14768"/>
                  <atom elementType="C"
                        id="a19"
                        x3="4.4949"
                        y3="-1.49864"
                        z3="-0.23671"/>
                  <atom elementType="C"
                        id="a20"
                        x3="4.54363"
                        y3="-2.82986"
                        z3="-2.26481"/>
                  <atom elementType="C"
                        id="a21"
                        x3="3.63054"
                        y3="-1.94174"
                        z3="-2.86135"/>
                  <atom elementType="C"
                        id="a22"
                        x3="4.97365"
                        y3="-2.5982"
                        z3="-0.94484"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-5.48584"
                        y3="1.66628"
                        z3="1.37478"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-5.60786"
                        y3="0.07723"
                        z3="-0.44918"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-6.23605"
                        y3="0.80665"
                        z3="0.56551"/>
                  <atom elementType="C"
                        id="a26"
                        x3="5.04232"
                        y3="-4.01567"
                        z3="-3.01722"/>
                  <atom elementType="C"
                        id="a27"
                        x3="-2.90903"
                        y3="-1.86943"
                        z3="2.8293"/>
                  <atom elementType="C"
                        id="a28"
                        x3="-2.85642"
                        y3="-3.22248"
                        z3="2.14971"/>
                  <atom elementType="H"
                        id="a29"
                        x3="1.33758"
                        y3="-0.52806"
                        z3="1.38526"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-1.93369"
                        y3="2.9875"
                        z3="-2.87472"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-3.27529"
                        y3="3.07181"
                        z3="-1.7230"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-1.89497"
                        y3="4.16485"
                        z3="-1.54672"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-3.52186"
                        y3="2.46404"
                        z3="1.80363"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-3.73966"
                        y3="-0.36424"
                        z3="-1.44417"/>
                  <atom elementType="H"
                        id="a35"
                        x3="2.44997"
                        y3="-0.15115"
                        z3="-2.62425"/>
                  <atom elementType="H"
                        id="a36"
                        x3="4.84168"
                        y3="-1.31852"
                        z3="0.7886"/>
                  <atom elementType="H"
                        id="a37"
                        x3="3.29318"
                        y3="-2.11129"
                        z3="-3.88295"/>
                  <atom elementType="H"
                        id="a38"
                        x3="5.68208"
                        y3="-3.27945"
                        z3="-0.47554"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-5.97376"
                        y3="2.23142"
                        z3="2.16648"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-6.19073"
                        y3="-0.59413"
                        z3="-1.07636"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-7.30667"
                        y3="0.70443"
                        z3="0.72631"/>
                  <atom elementType="H"
                        id="a42"
                        x3="5.01231"
                        y3="-3.87248"
                        z3="-4.10676"/>
                  <atom elementType="H"
                        id="a43"
                        x3="6.07954"
                        y3="-4.27337"
                        z3="-2.75812"/>
                  <atom elementType="H"
                        id="a44"
                        x3="4.42806"
                        y3="-4.90375"
                        z3="-2.79499"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-2.21736"
                        y3="-1.79616"
                        z3="3.68691"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-3.93237"
                        y3="-1.56284"
                        z3="3.11446"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-3.25302"
                        y3="-4.01285"
                        z3="2.79596"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-3.43645"
                        y3="-3.2234"
                        z3="1.21774"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-1.82162"
                        y3="-3.49066"
                        z3="1.88873"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a3 a27" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a29" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
                  <bond atomRefs2="a13 a18" order="S"/>
                  <bond atomRefs2="a14 a31" order="S"/>
                  <bond atomRefs2="a14 a32" order="S"/>
                  <bond atomRefs2="a14 a30" order="S"/>
                  <bond atomRefs2="a16 a23" order="S"/>
                  <bond atomRefs2="a16 a33" order="S"/>
                  <bond atomRefs2="a17 a24" order="S"/>
                  <bond atomRefs2="a17 a34" order="S"/>
                  <bond atomRefs2="a18 a21" order="S"/>
                  <bond atomRefs2="a18 a35" order="S"/>
                  <bond atomRefs2="a19 a22" order="S"/>
                  <bond atomRefs2="a19 a36" order="S"/>
                  <bond atomRefs2="a20 a26" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a21 a37" order="S"/>
                  <bond atomRefs2="a22 a38" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a23 a39" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a24 a40" order="S"/>
                  <bond atomRefs2="a25 a41" order="S"/>
                  <bond atomRefs2="a26 a44" order="S"/>
                  <bond atomRefs2="a26 a43" order="S"/>
                  <bond atomRefs2="a26 a42" order="S"/>
                  <bond atomRefs2="a27 a28" order="S"/>
                  <bond atomRefs2="a27 a46" order="S"/>
                  <bond atomRefs2="a27 a45" order="S"/>
                  <bond atomRefs2="a28 a49" order="S"/>
                  <bond atomRefs2="a28 a48" order="S"/>
                  <bond atomRefs2="a28 a47" order="S"/>
               </bondArray>
               <formula concise="C21H21NO4S2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">394.3589999999997</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/C21H21NO4S2/c1-4-26-21(23)19-18(16-8-6-5-7-9-16)15(3)27-20(19)22-28(24,25)17-12-10-14(2)11-13-17/h5-13,22H,4H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:28,26,14,27,25,23,24,16,17,21,22,18,19,20,11,12,13,8,9,10,15,7,6,4,5,3,2,1/E:(6,7)(8,9)(10,11)(12,13)(24,25)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,23.1,24.1,25.1/rA:49SSOO1O1O1NC3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s1;;s1;;s8;s2s7s9;s2s8;s8;s1;s11;s3s6s9;s12;s12;s13;s13;;s18s20;s19s20;s16;s17;s23s24;s20;s3;s27;s7;s14;s14;s14;s16;s17;s18;s19;s21;s22;s23;s24;s25;s26;s26;s26;s27;s27;s28;s28;s28;/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-32676.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=000278783.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">000278783</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="49">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="49">32 32 16 16 16 16 14 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 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="49">31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 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 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 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="49">0 0 0 0 0 0 2 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 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="49">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="51">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="51">1 1 1 1 2 2 3 3 6 7 7 8 8 8 9 9 11 12 12 13 13 14 14 14 16 16 17 17 18 18 19 19 20 20 20 21 22 23 23 24 24 25 26 26 26 27 27 27 28 28 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="51">4 5 7 13 10 11 15 27 15 10 29 9 11 12 10 15 14 16 17 18 19 30 31 32 23 33 24 34 21 35 22 36 21 22 26 37 38 25 39 25 40 41 42 43 44 28 45 46 47 48 49</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="51">1.4385 1.4546 1.7432 1.711 1.7665 1.7644 1.3683 1.4641 1.2275 1.3772 1.0519 1.4548 1.3612 1.4759 1.3886 1.4537 1.4708 1.4037 1.4035 1.4015 1.402 1.1007 1.1032 1.1016 1.3972 1.0886 1.3974 1.0881 1.3936 1.0968 1.3927 1.0972 1.4065 1.4074 1.4903 1.0891 1.0891 1.3988 1.0882 1.3987 1.088 1.0874 1.0993 1.0997 1.1024 1.515 1.1042 1.1057 1.0953 1.0977 1.1004</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="51">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="86">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="86">4 4 4 5 5 7 10 15 1 1 10 9 9 11 8 8 10 2 2 7 2 2 8 8 8 16 1 1 18 11 11 11 30 30 31 3 3 6 12 12 23 12 12 24 13 13 21 13 13 22 21 21 22 18 18 20 19 19 20 16 16 25 17 17 25 23 23 24 20 20 20 42 42 43 3 3 3 28 28 45 27 27 27 47 47 48</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="86">1 1 1 1 1 1 2 3 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 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 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="86">5 7 13 7 13 13 11 27 10 29 29 11 12 12 10 15 15 7 9 9 8 14 14 16 17 17 18 19 19 30 31 32 31 32 32 6 9 9 23 33 33 24 34 34 21 35 35 22 36 36 22 26 26 20 37 37 20 38 38 25 39 39 25 40 40 24 41 41 42 43 44 43 44 44 28 45 46 45 46 46 47 48 49 48 49 49</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="86">121.8819 106.9453 109.7903 102.123 110.9672 103.0955 91.4776 117.6917 122.0497 122.9928 114.6383 113.5387 122.8327 123.6286 112.4372 127.0612 120.5016 121.2466 110.9836 127.7639 111.5561 118.1219 130.3193 119.9491 120.0177 120.0177 120.1374 120.1524 119.7086 112.067 111.56 111.8517 106.8705 107.4245 106.7519 120.8315 113.7658 125.3995 119.8018 119.7774 120.4186 119.805 119.8001 120.393 120.2595 120.1159 119.6232 120.2899 119.9676 119.7411 119.4834 120.3664 120.147 120.1398 119.8206 120.0396 120.1174 119.8898 119.9927 120.2117 119.8168 119.9715 120.2084 119.8328 119.9587 119.9552 120.0154 120.0293 112.8053 112.5269 110.6561 106.8451 106.8276 106.8138 109.8181 108.7381 100.3541 112.6991 113.2947 111.1639 111.5443 111.2986 110.8975 107.9987 107.7342 107.1779</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="86">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="114">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="114">4 4 5 5 13 13 4 4 5 5 7 7 11 11 10 10 27 27 15 15 15 1 1 29 29 11 11 12 12 9 9 12 12 9 9 11 11 8 8 15 15 8 8 10 10 2 2 2 8 8 8 8 8 17 17 8 8 16 16 1 1 19 19 1 1 18 18 12 12 33 33 12 12 34 34 13 13 35 35 13 13 36 36 22 22 26 26 21 21 26 26 21 21 21 22 22 22 16 16 39 39 17 17 40 40 3 3 3 45 45 45 46 46 46</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="114">1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 20 20 20 20 20 20 23 23 23 23 24 24 24 24 27 27 27 27 27 27 27 27 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="114">7 7 7 7 7 7 13 13 13 13 13 13 10 10 11 11 15 15 27 27 27 10 10 10 10 9 9 9 9 11 11 11 11 12 12 12 12 10 10 10 10 15 15 15 15 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 23 23 23 23 24 24 24 24 21 21 21 21 22 22 22 22 21 21 21 21 22 22 22 22 26 26 26 26 26 26 25 25 25 25 25 25 25 25 28 28 28 28 28 28 28 28 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="114">10 29 10 29 10 29 18 19 18 19 18 19 7 9 8 14 6 9 28 45 46 2 9 2 9 10 15 10 15 2 14 2 14 16 17 16 17 2 7 2 7 3 6 3 6 30 31 32 30 31 32 23 33 23 33 24 34 24 34 21 35 21 35 22 36 22 36 25 39 25 39 25 40 25 40 20 37 20 37 20 38 20 38 18 37 18 37 19 38 19 38 42 43 44 42 43 44 24 41 24 41 23 41 23 41 47 48 49 47 48 49 47 48 49</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="114">129.3156 -43.846 0.2519 -172.9097 -114.9453 71.893 -164.6515 14.8779 -27.0038 152.5255 81.6622 -98.8084 178.4527 -0.7268 0.7616 -179.7711 -1.2449 179.3689 -78.4258 45.312 162.0258 1.1669 -179.8022 174.859 -6.1101 0.0513 -179.8894 -179.969 0.0903 -0.6049 -179.9887 179.4156 0.0318 89.3689 -92.0642 -90.6534 87.9134 0.5241 -178.5885 -179.5308 1.3566 -1.8018 178.8448 178.2618 -1.0916 59.3696 179.1637 -61.3409 -121.2803 -1.4862 118.0092 178.6113 -1.9262 0.0445 179.507 -178.6178 1.8825 -0.052 -179.5516 179.9392 0.3697 0.4077 -179.1618 -179.9547 -0.3855 -0.4233 179.1459 -0.0922 179.8513 -179.5512 0.3923 0.1072 -179.8277 179.6038 -0.3311 -0.1277 179.8507 179.4439 -0.5777 0.1586 -179.8443 -179.4116 0.5855 -0.1378 179.8839 179.2157 -0.7626 0.1224 -179.8747 -179.2326 0.7703 25.7709 146.7498 -93.8418 -154.8799 -33.901 85.5074 0.1473 -179.951 -179.7961 0.1057 -0.1548 179.9434 179.78 -0.1217 -170.8844 -50.1889 69.0309 67.7243 -171.5802 -52.3604 -59.5896 61.1059 -179.6743</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="114">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">261</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">294</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">49</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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= 23871 NPrTT= 119965 LenC2= 19084 LenP2D= 56442.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 2 Len= 12</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 338 RedAO= T EigKep= 6.84D-04 NBF= 338</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 338</array>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Using GEDIIS/GDIIS optimizer.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.localminsaddle">
                     <scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">local minimum</scalar>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Step number 44 out of a maximum of 261</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="141">0.00065 0.00168 0.00373 0.00483 0.00625 0.00720 0.00943 0.01348 0.01423 0.01564 0.01573 0.01669 0.01829 0.01900 0.01905 0.01990 0.02020 0.02056 0.02073 0.02087 0.02095 0.02096 0.02113 0.02115 0.02116 0.02118 0.02122 0.02127 0.02136 0.02156 0.02194 0.02310 0.02434 0.02574 0.04265 0.05115 0.05468 0.05504 0.05770 0.05836 0.07175 0.07325 0.07374 0.07502 0.07673 0.09427 0.11122 0.11585 0.11998 0.13387 0.13827 0.15389 0.15798 0.15918 0.15953 0.15976 0.15998 0.15999 0.16000 0.16001 0.16002 0.16002 0.16006 0.16013 0.16029 0.16045 0.16054 0.16063 0.16132 0.17080 0.18128 0.18923 0.21209 0.21958 0.22012 0.22029 0.22590 0.23187 0.23451 0.23622 0.24401 0.24707 0.24946 0.25040 0.25218 0.25464 0.25625 0.26294 0.27025 0.28196 0.29103 0.29794 0.30970 0.33060 0.33226 0.33309 0.33399 0.33458 0.33549 0.33584 0.33627 0.33721 0.33755 0.33959 0.33984 0.34018 0.34154 0.34412 0.34914 0.34916 0.34982 0.35010 0.35024 0.35043 0.35078 0.35173 0.35762 0.36424 0.37807 0.39874 0.41149 0.41607 0.41673 0.41781 0.42026 0.44700 0.44991 0.45091 0.45215 0.45748 0.45894 0.46237 0.46538 0.48016 0.51885 0.52692 0.55596 0.63720 0.81471 0.87250 0.96264</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.19353841D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00159842 0.00000169 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000149 0.00000006 0.00000006</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="251">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 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 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</array>
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                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000144 0.000016 0.006499 0.001598</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-2.443737e-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="51">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="51">1 1 1 1 2 2 3 3 6 7 7 8 8 8 9 9 11 12 12 13 13 14 14 14 16 16 17 17 18 18 19 19 20 20 20 21 22 23 23 24 24 25 26 26 26 27 27 27 28 28 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="51">4 5 7 13 10 11 15 27 15 10 29 9 11 12 10 15 14 16 17 18 19 30 31 32 23 33 24 34 21 35 22 36 21 22 26 37 38 25 39 25 40 41 42 43 44 28 45 46 47 48 49</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="51">1.6335 1.6362 2.1376 1.8805 1.8172 1.8049 1.385 1.4979 1.2687 1.3663 1.0498 1.4482 1.4008 1.4943 1.4239 1.4785 1.5023 1.418 1.4194 1.404 1.4043 1.1054 1.1021 1.107 1.413 1.0961 1.4113 1.0961 1.4125 1.0947 1.4114 1.0944 1.4197 1.4211 1.5177 1.096 1.0961 1.4136 1.0958 1.4152 1.096 1.0958 1.1036 1.104 1.1073 1.5312 1.1038 1.1012 1.1059 1.1037 1.1029</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="51">-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="86">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="86">4 4 4 5 5 7 10 15 1 1 10 9 9 11 8 8 10 2 2 7 2 2 8 8 8 16 1 1 18 11 11 11 30 30 31 3 3 6 12 12 23 12 12 24 13 13 21 13 13 22 21 21 22 18 18 20 19 19 20 16 16 25 17 17 25 23 23 24 20 20 20 42 42 43 3 3 3 28 28 45 27 27 27 47 47 48</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="86">1 1 1 1 1 1 2 3 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 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 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="86">5 7 13 7 13 13 11 27 10 29 29 11 12 12 10 15 15 7 9 9 8 14 14 16 17 17 18 19 19 30 31 32 31 32 32 6 9 9 23 33 33 24 34 34 21 35 35 22 36 36 22 26 26 20 37 37 20 38 38 25 39 39 25 40 40 24 41 41 42 43 44 43 44 44 28 45 46 45 46 46 47 48 49 48 49 49</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="86">122.2258 106.1975 108.0053 109.5916 107.1716 101.7864 90.5319 116.5947 113.9246 99.1594 109.9901 112.9152 125.377 121.632 113.9854 127.8876 118.0198 119.1591 110.2947 130.5208 112.2211 118.5789 129.1688 120.8945 120.2394 118.8514 118.3181 118.2214 123.4513 111.6336 110.1444 111.5087 108.249 107.3353 107.8153 122.7913 113.3781 123.7634 120.6151 119.3273 120.0398 120.5911 119.3807 120.0279 117.6634 120.3508 121.9701 117.7013 120.6051 121.6768 118.7102 120.6987 120.5873 121.2486 119.2256 119.5254 121.2211 119.2498 119.5289 120.1743 119.7266 120.0983 120.2105 119.7605 120.0282 119.5568 120.235 120.2083 111.6127 111.5909 110.7473 108.1315 107.3394 107.2111 110.7167 108.5035 103.087 111.5728 112.1601 110.4321 109.5251 110.738 110.8697 108.3211 108.1254 109.1865</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="86">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="113">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="113">4 4 5 5 13 13 4 4 5 5 7 7 11 11 10 10 27 27 15 15 15 1 1 29 29 11 11 12 12 9 9 12 12 9 9 11 11 8 8 15 15 8 8 10 10 2 2 2 8 8 8 8 8 17 17 8 8 16 16 1 1 19 19 1 1 18 18 12 12 33 33 12 12 34 34 13 13 35 35 13 13 36 36 22 22 26 26 21 21 26 26 21 21 21 22 22 22 16 16 39 39 17 17 40 40 3 3 3 45 45 45 46 46</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="113">1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 20 20 20 20 20 20 23 23 23 23 24 24 24 24 27 27 27 27 27 27 27 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="113">7 7 7 7 7 7 13 13 13 13 13 13 10 10 11 11 15 15 27 27 27 10 10 10 10 9 9 9 9 11 11 11 11 12 12 12 12 10 10 10 10 15 15 15 15 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 23 23 23 23 24 24 24 24 21 21 21 21 22 22 22 22 21 21 21 21 22 22 22 22 26 26 26 26 26 26 25 25 25 25 25 25 25 25 28 28 28 28 28 28 28 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="113">10 29 10 29 10 29 18 19 18 19 18 19 7 9 8 14 6 9 28 45 46 2 9 2 9 10 15 10 15 2 14 2 14 16 17 16 17 2 7 2 7 3 6 3 6 30 31 32 30 31 32 23 33 23 33 24 34 24 34 21 35 21 35 22 36 22 36 25 39 25 39 25 40 25 40 20 37 20 37 20 38 20 38 18 37 18 37 19 38 19 38 42 43 44 42 43 44 24 41 24 41 23 41 23 41 47 48 49 47 48 49 47 48</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="113">143.2344 26.468 9.3814 -107.3851 -103.8468 139.3867 -150.2013 28.7371 -16.7836 162.1548 98.2403 -82.8213 177.9821 -0.3718 -1.0402 -179.1918 -1.8775 -178.9979 -85.0774 37.6812 154.7939 76.3335 -105.6977 -173.381 4.5878 -2.5336 173.5886 174.3304 -9.5474 2.1844 -179.9094 -174.8125 3.0937 118.4852 -62.9206 -64.9076 113.6866 1.679 -176.4299 -174.8547 7.0363 -17.1813 165.7306 158.8052 -18.283 48.0502 168.336 -72.0048 -129.7424 -9.4566 110.2025 178.9398 -2.596 0.3265 178.7906 -178.8376 0.9915 -0.2149 179.6142 178.9605 0.3749 0.0817 -178.504 -178.9721 -0.4366 -0.0922 178.4432 -0.2252 179.4328 -178.6784 0.9796 0.0016 179.6893 -179.8264 -0.1386 0.3382 -179.4563 178.8994 -0.8951 -0.3163 179.5476 -178.8351 1.0288 -0.7284 179.0655 178.5636 -1.6425 0.7172 -179.1464 -178.5756 1.5608 25.7856 146.9021 -93.7442 -154.9357 -33.8193 85.5344 0.0073 -179.9626 -179.6495 0.3807 0.1037 -179.9264 -179.5831 0.3867 -174.5902 -55.1909 66.1708 64.4529 -176.1478 -54.7861 -60.0442 59.3552</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="113">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="2.995296"
                                 y3="0.732223"
                                 z3="0.041281">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="0.253373"
                                 y3="2.077859"
                                 z3="-0.974626">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-2.577738"
                                 y3="-0.817246"
                                 z3="1.86666">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="3.819237"
                                 y3="0.958286"
                                 z3="1.198546">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="2.622314"
                                 y3="1.812088"
                                 z3="-0.859088">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-0.384351"
                                 y3="-1.303408"
                                 z3="2.097499">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="1.444367"
                                 y3="0.186391"
                                 z3="0.620575">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.033205"
                                 y3="1.233465"
                                 z3="-0.086117">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.027058"
                                 y3="0.427176"
                                 z3="0.58775">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.264709"
                                 y3="0.762034"
                                 z3="0.203869">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.509587"
                                 y3="2.145185"
                                 z3="-0.950694">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.480613"
                                 y3="1.070046"
                                 z3="0.151845">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.58028"
                                 y3="-0.618142"
                                 z3="-0.8315">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.177351"
                                 y3="3.133463"
                                 z3="-1.811282">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-1.257478"
                                 y3="-0.627326"
                                 z3="1.561521">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-4.110194"
                                 y3="1.801528"
                                 z3="1.171118">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-4.232524"
                                 y3="0.206603"
                                 z3="-0.659868">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.154721"
                                 y3="-0.843367"
                                 z3="-2.147679">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="4.494904"
                                 y3="-1.498643"
                                 z3="-0.236707">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="4.543633"
                                 y3="-2.829855"
                                 z3="-2.264813">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="3.630536"
                                 y3="-1.941737"
                                 z3="-2.861347">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="4.973653"
                                 y3="-2.598196"
                                 z3="-0.944842">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-5.485839"
                                 y3="1.666284"
                                 z3="1.374781">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-5.607862"
                                 y3="0.07723"
                                 z3="-0.44918">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-6.236051"
                                 y3="0.80665"
                                 z3="0.565507">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="5.042325"
                                 y3="-4.015672"
                                 z3="-3.017217">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-2.909032"
                                 y3="-1.869429"
                                 z3="2.8293">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-2.856419"
                                 y3="-3.222481"
                                 z3="2.149711">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="1.337582"
                                 y3="-0.528064"
                                 z3="1.385255">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
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                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-3.275294"
                                 y3="3.071806"
                                 z3="-1.723004">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-1.894966"
                                 y3="4.16485"
                                 z3="-1.546715">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-3.521857"
                                 y3="2.464036"
                                 z3="1.80363">
                              <property dictRef="g:atomicType">
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                           <atom elementType="H"
                                 id="a34"
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                           </atom>
                           <atom elementType="H"
                                 id="a35"
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                                 z3="-2.624251">
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                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="4.841683"
                                 y3="-1.318518"
                                 z3="0.7886">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="3.293179"
                                 y3="-2.111291"
                                 z3="-3.88295">
                              <property dictRef="g:atomicType">
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                           <atom elementType="H"
                                 id="a38"
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                                 y3="-3.279448"
                                 z3="-0.475542">
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                                 x3="-5.97376"
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                                 z3="2.166475">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-6.190728"
                                 y3="-0.594134"
                                 z3="-1.076359">
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                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-7.306669"
                                 y3="0.704433"
                                 z3="0.726311">
                              <property dictRef="g:atomicType">
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                           </atom>
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                                 y3="-3.872482"
                                 z3="-4.106758">
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                           <atom elementType="H"
                                 id="a43"
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                                 y3="-4.273367"
                                 z3="-2.758118">
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                           <atom elementType="H"
                                 id="a44"
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                                 y3="-4.903749"
                                 z3="-2.794994">
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                                 id="a45"
                                 x3="-2.217364"
                                 y3="-1.796162"
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                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-3.932368"
                                 y3="-1.562844"
                                 z3="3.114461">
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                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-3.253024"
                                 y3="-4.012846"
                                 z3="2.795957">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-3.436452"
                                 y3="-3.223404"
                                 z3="1.217744">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-1.821624"
                                 y3="-3.490655"
                                 z3="1.888732">
                              <property dictRef="g:atomicType">
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                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a27" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a29" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a13 a19" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                           <bond atomRefs2="a14 a31" order="S"/>
                           <bond atomRefs2="a14 a32" order="S"/>
                           <bond atomRefs2="a14 a30" order="S"/>
                           <bond atomRefs2="a16 a23" order="S"/>
                           <bond atomRefs2="a16 a33" order="S"/>
                           <bond atomRefs2="a17 a24" order="S"/>
                           <bond atomRefs2="a17 a34" order="S"/>
                           <bond atomRefs2="a18 a21" order="S"/>
                           <bond atomRefs2="a18 a35" order="S"/>
                           <bond atomRefs2="a19 a22" order="S"/>
                           <bond atomRefs2="a19 a36" order="S"/>
                           <bond atomRefs2="a20 a26" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a21 a37" order="S"/>
                           <bond atomRefs2="a22 a38" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a23 a39" order="S"/>
                           <bond atomRefs2="a24 a25" order="S"/>
                           <bond atomRefs2="a24 a40" order="S"/>
                           <bond atomRefs2="a25 a41" order="S"/>
                           <bond atomRefs2="a26 a44" order="S"/>
                           <bond atomRefs2="a26 a43" order="S"/>
                           <bond atomRefs2="a26 a42" order="S"/>
                           <bond atomRefs2="a27 a28" order="S"/>
                           <bond atomRefs2="a27 a46" order="S"/>
                           <bond atomRefs2="a27 a45" order="S"/>
                           <bond atomRefs2="a28 a49" order="S"/>
                           <bond atomRefs2="a28 a48" order="S"/>
                           <bond atomRefs2="a28 a47" order="S"/>
                        </bondArray>
                        <formula concise="C21H21NO4S2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">394.3589999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C21H21NO4S2/c1-4-26-21(23)19-18(16-8-6-5-7-9-16)15(3)27-20(19)22-28(24,25)17-12-10-14(2)11-13-17/h5-13,22H,4H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:28,26,14,27,25,23,24,16,17,21,22,18,19,20,11,12,13,8,9,10,15,7,6,4,5,3,2,1/E:(6,7)(8,9)(10,11)(12,13)(24,25)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,23.1,24.1,25.1/rA:49SSOO1O1O1NC3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s1;;s1;;s8;s2s7s9;s2s8;s8;s1;s11;s3s6s9;s12;s12;s13;s13;;s18s20;s19s20;s16;s17;s23s24;s20;s3;s27;s7;s14;s14;s14;s16;s17;s18;s19;s21;s22;s23;s24;s25;s26;s26;s26;s27;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-0.1523 -5.6066 -2.8333</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">6.2837</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-160.5689 -168.2191 -166.7247</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-22.3529 -14.9553 6.6746</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">4.6020 -3.0482 -1.5538 -22.3529 -14.9553 6.6746</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">14.9863 -29.5470 26.6065 31.1492 -129.4586 1.3932 2.2103 -25.1176 0.2372 29.2655</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-12026.1227 -3637.2947 -2500.0659 796.2911 1084.1037 1060.6219 3.5140 1188.1795 0.6360 -2490.3192 -2437.0316 -963.3735 151.0156 295.1014 312.0760</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S"
                                 id="a1"
                                 x3="2.548137"
                                 y3="-1.010159"
                                 z3="0.760485">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="-0.07729"
                                 y3="-0.231764"
                                 z3="-1.903659">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-2.574872"
                                 y3="-0.356257"
                                 z3="2.439276">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="3.10176"
                                 y3="-1.921822"
                                 z3="1.997757">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="2.317209"
                                 y3="0.603591"
                                 z3="0.900897">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-1.061254"
                                 y3="-2.118759"
                                 z3="2.255906">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="0.739744"
                                 y3="-1.938111"
                                 z3="0.09865">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.242642"
                                 y3="0.257721"
                                 z3="-0.419127">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.429336"
                                 y3="-0.653765"
                                 z3="0.358764">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.226659"
                                 y3="-1.053953"
                                 z3="-0.289978">
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                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.652071"
                                 y3="0.609718"
                                 z3="-1.639551">
                              <property dictRef="g:atomicType">
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                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.604033"
                                 y3="0.742175"
                                 z3="-0.038709">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.681886"
                                 y3="-1.282471"
                                 z3="-0.714911">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.16892"
                                 y3="1.52174"
                                 z3="-2.715705">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-1.667012"
                                 y3="-1.131826"
                                 z3="1.737552">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.853069"
                                 y3="2.122067"
                                 z3="0.172768">
                              <property dictRef="g:atomicType">
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                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-4.67968"
                                 y3="-0.175189"
                                 z3="0.087884">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.844658"
                                 y3="-0.23241"
                                 z3="-1.632497">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="4.33898"
                                 y3="-2.518373"
                                 z3="-0.828279">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="5.399929"
                                 y3="-1.677069"
                                 z3="-2.891622">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="4.71675"
                                 y3="-0.44398"
                                 z3="-2.723307">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="5.204404"
                                 y3="-2.702907"
                                 z3="-1.927867">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-5.147813"
                                 y3="2.576135"
                                 z3="0.510557">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-5.973831"
                                 y3="0.277241"
                                 z3="0.422915">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-6.213154"
                                 y3="1.655566"
                                 z3="0.636857">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="6.30902"
                                 y3="-1.902473"
                                 z3="-4.08584">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-2.851976"
                                 y3="-0.763147"
                                 z3="3.853964">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-3.937038"
                                 y3="-1.842287"
                                 z3="3.904548">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="0.456543"
                                 y3="-2.409071"
                                 z3="0.993078">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-2.123324"
                                 y3="1.043929"
                                 z3="-3.71146">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-3.217096"
                                 y3="1.794162"
                                 z3="-2.511293">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-1.580447"
                                 y3="2.457739"
                                 z3="-2.771719">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-3.024041"
                                 y3="2.835064"
                                 z3="0.096642">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-4.498286"
                                 y3="-1.243097"
                                 z3="-0.07996">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="3.325668"
                                 y3="0.719494"
                                 z3="-1.481531">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="4.197261"
                                 y3="-3.296249"
                                 z3="-0.071578">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="4.869716"
                                 y3="0.361868"
                                 z3="-3.450258">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="5.73607"
                                 y3="-3.65516"
                                 z3="-2.037055">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-5.321894"
                                 y3="3.64465"
                                 z3="0.679872">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-6.795577"
                                 y3="-0.442407"
                                 z3="0.512102">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-7.217718"
                                 y3="2.006662"
                                 z3="0.898162">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="6.709633"
                                 y3="-0.951467"
                                 z3="-4.47696">
                              <property dictRef="g:atomicType">
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                              </property>
                           </atom>
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                                 id="a43"
                                 x3="7.161831"
                                 y3="-2.555066"
                                 z3="-3.829741">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="5.757666"
                                 y3="-2.392748"
                                 z3="-4.911527">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-1.909326"
                                 y3="-1.113827"
                                 z3="4.308642">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-3.179169"
                                 y3="0.177261"
                                 z3="4.32437">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-4.195083"
                                 y3="-2.057883"
                                 z3="4.958104">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-4.85036"
                                 y3="-1.502775"
                                 z3="3.386142">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-3.582899"
                                 y3="-2.777615"
                                 z3="3.439735">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a27" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a29" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a13 a19" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                           <bond atomRefs2="a14 a32" order="S"/>
                           <bond atomRefs2="a14 a30" order="S"/>
                           <bond atomRefs2="a14 a31" order="S"/>
                           <bond atomRefs2="a16 a23" order="S"/>
                           <bond atomRefs2="a16 a33" order="S"/>
                           <bond atomRefs2="a17 a24" order="S"/>
                           <bond atomRefs2="a17 a34" order="S"/>
                           <bond atomRefs2="a18 a21" order="S"/>
                           <bond atomRefs2="a18 a35" order="S"/>
                           <bond atomRefs2="a19 a22" order="S"/>
                           <bond atomRefs2="a19 a36" order="S"/>
                           <bond atomRefs2="a20 a26" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a21 a37" order="S"/>
                           <bond atomRefs2="a22 a38" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a23 a39" order="S"/>
                           <bond atomRefs2="a24 a25" order="S"/>
                           <bond atomRefs2="a24 a40" order="S"/>
                           <bond atomRefs2="a25 a41" order="S"/>
                           <bond atomRefs2="a26 a44" order="S"/>
                           <bond atomRefs2="a26 a43" order="S"/>
                           <bond atomRefs2="a26 a42" order="S"/>
                           <bond atomRefs2="a27 a28" order="S"/>
                           <bond atomRefs2="a27 a45" order="S"/>
                           <bond atomRefs2="a27 a46" order="S"/>
                           <bond atomRefs2="a28 a47" order="S"/>
                           <bond atomRefs2="a28 a48" order="S"/>
                           <bond atomRefs2="a28 a49" order="S"/>
                        </bondArray>
                        <formula concise="C21H21NO4S2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">394.3589999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H14NO2S.C7H7O2S/c1-3-17-14(16)12-11(9(2)18-13(12)15)10-7-5-4-6-8-10;1-6-2-4-7(5-3-6)10(8)9/h4-8,15H,3H2,1-2H3;2-5H,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:28,14,27,25,23,24,16,17,11,12,8,9,10,15,7,6,3,2;26,21,22,18,19,20,13,4,5,1/E:(5,6)(7,8);(2,3)(4,5)(8,9)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.1;2.3,3.3,4.3,5.3,6.3,7.3,8.1,9.1,10.3/rA:49S3SOO1O1O1N2C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s1;;;;s8;s2s7s9;s2s8;s8;s1;s11;s3s6s9;s12;s12;s13;s13;;s18s20;s19s20;s16;s17;s23s24;s20;s3;s27;s7;s14;s14;s14;s16;s17;s18;s19;s21;s22;s23;s24;s25;s26;s26;s26;s27;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="1225">0.000000 3.820528 0.000000 5.430576 5.011436 0.000000 1.633545 5.308833 5.905090 0.000000 1.636225 3.781134 5.217315 2.862924 0.000000 4.061156 4.672356 2.330467 4.175657 4.545465 0.000000 2.137617 2.754705 4.355166 3.030841 3.097135 2.816023 0.000000 5.094170 2.670614 2.942416 6.257346 4.759656 3.768174 3.739572 0.000000 4.013563 2.669207 2.393594 4.982480 3.988916 2.425044 2.534189 1.448236 0.000000 2.967303 1.817215 3.667385 4.131017 3.261426 2.883034 1.366273 2.408601 1.423885 0.000000 5.101561 1.804932 4.292027 6.499048 4.712653 4.792519 3.903018 1.400753 2.374713 2.573121 0.000000 6.446595 4.106643 2.899334 7.497449 5.996930 4.462727 5.105997 1.494256 2.614564 3.833520 2.527923 0.000000 1.880515 4.080259 7.067800 2.846733 2.833798 5.658844 3.122170 6.128598 5.260479 3.938212 5.734670 7.592172 0.000000 6.383184 2.847650 5.501409 7.864790 5.835080 6.260757 5.324611 2.622489 3.838250 4.036177 1.502340 3.135854 6.789603 0.000000 4.328619 4.073787 1.384967 4.840763 4.425571 1.268727 3.021353 2.629346 1.478543 2.488284 3.799740 3.227854 5.886254 5.208150 0.000000 7.150642 4.910048 3.593457 8.249441 6.395957 5.488014 6.130617 2.533693 3.689758 4.842735 3.227396 1.418041 8.315912 3.397061 4.220807 0.000000 7.306908 5.015120 3.161020 8.200558 7.086885 4.644437 5.698962 2.526584 3.296536 4.554602 3.573027 1.419365 8.472682 4.128389 3.565492 2.442923 0.000000 2.830588 3.931311 7.602963 4.072439 3.074100 6.538040 3.942940 6.226373 5.653112 4.364965 5.560869 7.679387 1.403954 6.357161 6.522629 8.249699 8.696397 0.000000 2.829487 5.088070 7.946887 3.142144 4.101740 6.231727 3.761701 7.154848 6.177321 4.824868 6.807041 8.622416 1.404307 7.889084 6.676671 9.468127 9.363017 2.473206 0.000000 4.681385 5.750209 9.682998 5.408097 5.393308 8.272788 5.543211 8.262295 7.632235 6.230194 7.518496 9.750035 2.800972 8.218929 8.465707 10.461447 10.617514 2.468056 2.467952 0.000000 4.142493 4.868232 8.934635 5.203908 4.471024 7.809147 5.100239 7.364426 6.878775 5.543505 6.545738 8.823235 2.409909 7.160765 7.818236 9.402852 9.811623 1.412505 2.834951 1.419708 0.000000 4.141061 5.831246 9.224741 4.521253 5.222139 7.556697 4.962345 8.154760 7.309868 5.907468 7.620227 9.645003 2.409764 8.534298 7.944807 10.475250 10.399410 2.835403 1.411420 1.421055 2.444030 0.000000 8.494211 6.278769 4.351885 9.513088 7.731096 6.464382 7.430438 3.831367 4.927714 6.167346 4.550821 2.459341 9.713609 4.516007 5.231679 1.413026 2.822691 9.661529 10.851070 11.870948 10.811502 11.873609 0.000000 8.625270 6.359341 4.002492 9.470077 8.311215 5.764900 7.077077 3.825073 4.639323 5.942245 4.800199 2.458699 9.846838 5.086950 4.718308 2.821983 1.411299 10.044261 10.758020 12.006993 11.167246 11.805100 2.444361 0.000000 9.158690 6.903989 4.531362 10.070620 8.599039 6.588545 7.845188 4.339821 5.319329 6.636162 5.203778 2.845731 10.410147 5.254847 5.445043 2.450103 2.450424 10.482081 11.441850 12.586513 11.625902 12.487383 1.413631 1.415213 0.000000 6.198979 6.952564 11.130654 6.877285 6.861666 9.725506 6.966208 9.552076 9.010879 7.605502 8.699104 11.029146 4.318495 9.245430 9.905700 11.730333 11.880868 3.857601 3.856435 1.517700 2.553238 2.552982 13.131787 13.264556 13.848046 0.000000 6.228310 6.413381 1.497894 6.343107 6.108113 2.756475 5.327605 4.435399 3.775220 4.914174 5.788197 4.240812 7.989723 6.989121 2.453418 4.783079 4.227240 8.673399 8.758656 10.697294 10.032346 10.104331 5.253574 4.753996 5.243803 12.176305 0.000000 7.255003 7.157283 2.492148 7.292932 7.356619 3.326348 6.030451 5.096585 4.502637 5.655301 6.478459 4.726480 8.927531 7.633523 3.217708 5.445120 4.230562 9.685317 9.557678 11.549639 10.989621 10.877670 5.701544 4.556609 5.300329 12.993523 1.531164 0.000000 2.527018 3.662885 3.936371 2.871231 3.542133 1.995677 1.049766 4.048667 2.653299 1.987295 4.526597 5.242445 3.819593 6.008278 2.587486 6.306891 5.673658 4.807372 4.289825 6.329595 5.985187 5.582154 7.516244 6.992215 7.818762 7.765535 4.673332 5.301081 0.000000 6.785287 3.013602 6.324236 8.288085 6.417637 6.836669 5.621980 3.387007 4.464359 4.439030 2.168738 3.971480 6.934833 1.105400 5.885054 4.386527 4.738799 6.447320 7.922379 8.042096 7.069437 8.421140 5.414851 5.701514 6.000722 8.940128 7.812303 8.344062 6.380564 0.000000 7.197684 3.785760 5.435520 8.606278 6.609767 6.533360 6.033096 2.772610 4.174405 4.689213 2.147590 2.714787 7.764574 1.102121 5.386729 2.777798 3.573963 7.399165 8.861420 9.297699 8.246220 9.564815 3.670249 4.302350 4.348152 10.338820 6.869471 7.409797 6.591161 1.788739 0.000000 6.445773 3.201006 6.005158 7.990715 5.667248 6.818424 5.739843 3.288354 4.416358 4.508189 2.168437 3.808858 6.775823 1.107037 5.764200 3.734633 4.971406 6.161696 7.973598 8.113980 6.933759 8.566129 4.849067 5.853382 5.807224 9.109450 7.475999 8.283494 6.481425 1.782326 1.785154 0.000000 6.802617 4.699998 3.984246 7.985465 5.844249 5.749375 6.078592 2.742134 3.844961 4.806171 3.138285 2.175981 7.910890 3.219526 4.502259 1.096105 3.435526 7.718702 9.150347 10.012609 8.867023 10.122997 2.179168 3.917930 3.442890 11.271356 5.205208 6.100108 6.357596 4.303614 2.814617 3.233239 0.000000 7.100189 4.888136 3.291284 7.908115 7.129046 4.246910 5.286956 2.730461 3.155668 4.280967 3.737136 2.177773 8.204872 4.474083 3.366281 3.435768 1.096131 8.546144 8.960110 10.298953 9.619915 9.984388 3.918817 2.177508 3.443377 11.544684 4.291438 4.068210 5.202042 4.904969 4.096068 5.427295 4.340044 0.000000 2.936476 3.558540 7.165636 4.374030 2.589669 6.424111 4.030737 5.687531 5.280397 4.145352 4.981457 7.078348 2.173122 5.688346 6.222277 7.499212 8.206651 1.094652 3.455043 3.469067 2.197905 3.929592 8.900304 9.502798 9.815953 4.749477 8.296325 9.397844 4.913602 5.896555 6.709924 5.362467 6.876414 8.187211 0.000000 2.939072 5.569504 7.798059 2.715017 4.437235 5.869893 3.718594 7.363684 6.231092 4.964540 7.206234 8.784654 2.175957 8.410272 6.507486 9.706990 9.410979 3.456575 1.094428 3.467103 3.928991 2.193673 11.052338 10.791916 11.549853 4.745149 8.456845 9.170082 3.989178 8.487384 9.318647 8.589590 9.474624 8.934654 4.344403 0.000000 5.000255 5.217015 9.519675 6.166181 5.050374 8.595943 5.911118 7.732027 7.430896 6.161571 6.773020 9.142633 3.405424 7.171280 8.477813 9.607892 10.197933 2.169830 3.930934 2.179556 1.096015 3.438392 10.997360 11.514823 11.883105 2.757318 10.688397 11.683766 6.848170 7.031077 8.266175 6.815989 9.000478 10.084358 2.527423 5.024888 0.000000 4.998518 6.747785 9.999603 5.120914 6.201382 8.184966 5.698488 9.032618 8.129660 6.735926 8.540014 10.515108 3.405495 9.473633 8.684498 11.411015 11.185411 3.931454 2.169167 2.180854 3.438261 1.096074 12.797589 12.595119 13.346820 2.756393 10.808440 11.496007 6.213521 9.308875 10.491864 9.562359 11.109241 10.695341 5.025560 2.521875 4.345599 0.000000 9.143913 7.014777 5.162257 10.182357 8.225131 7.338516 8.261265 4.707534 5.807882 6.998493 5.296993 3.448444 10.358089 5.096856 6.106683 2.175514 3.918425 10.217844 11.558108 12.491347 11.361025 12.565618 1.095763 3.439549 2.180058 13.739023 5.966911 6.513282 8.374723 6.023154 4.247118 5.226917 2.505138 5.014554 9.381286 11.804875 11.476217 13.525809 0.000000 9.364242 7.142524 4.640665 10.116972 9.180857 6.223622 7.693448 4.699637 5.372590 6.645901 5.673819 3.448562 10.582462 5.973489 5.317820 3.917911 2.174485 10.856243 11.405464 12.721638 11.958325 12.452424 3.439001 1.095954 2.180888 13.964359 5.179083 4.651838 7.529432 6.471291 5.191212 6.811160 5.013871 2.503834 10.380953 11.372228 12.346101 13.185680 4.347865 0.000000 10.222137 7.990398 5.432719 11.096564 9.637606 7.534230 8.917492 5.435570 6.393292 7.723597 6.274381 3.941493 11.498773 6.227804 6.431565 3.443890 3.443641 11.566929 12.530515 13.679815 12.710319 13.582180 2.181523 2.182662 1.095763 14.936340 5.955528 5.883505 8.854490 6.937457 5.260657 6.741685 4.349207 4.348904 10.884977 12.623906 12.950682 14.438572 2.514916 2.514993 0.000000 6.689718 7.293982 11.592697 7.475313 7.115683 10.347983 7.586122 9.903099 9.471836 8.102683 8.966955 11.355096 4.840436 9.383361 10.431724 11.943084 12.294587 4.100743 4.624723 2.180624 2.702670 3.439641 13.338603 13.652427 14.140233 1.103575 12.683222 13.579206 8.434871 9.087834 10.485336 9.124471 11.401757 12.043094 4.818291 5.587254 2.482793 3.769737 13.873531 14.406269 15.218856 0.000000 6.689027 7.842984 11.787227 7.130562 7.471708 10.239365 7.553548 10.391735 9.745084 8.329048 9.617570 11.880554 4.840628 10.243258 10.534174 12.618386 12.697755 4.607195 4.120510 2.180653 3.414572 2.733221 14.024790 14.094419 14.716323 1.103970 12.748593 13.546666 8.260858 9.958959 11.330323 10.132870 12.174645 12.318297 5.563541 4.843740 3.729116 2.541008 14.649795 14.769027 15.809296 1.787430 0.000000 6.662159 6.911139 11.296583 7.417130 7.389119 9.896709 7.105498 9.550475 9.080365 7.678752 8.638567 11.009701 4.811774 9.109095 10.046195 11.772843 11.783458 4.367917 4.324508 2.172600 3.109584 3.050332 13.153641 13.161046 13.801230 1.107303 12.394167 13.115391 7.935145 8.681067 10.190078 9.052840 11.381132 11.395187 5.231209 5.164909 3.242172 3.139545 13.801108 13.813164 14.881797 1.781118 1.779968 0.000000 5.698170 6.536594 2.124004 5.577098 5.694369 2.437793 5.041929 4.933968 4.005444 4.897168 6.198208 5.021577 7.518389 7.507000 2.582545 5.599518 5.135241 8.317594 8.209874 10.275516 9.685137 9.592933 6.207178 5.792593 6.298768 11.774145 1.103765 2.192160 4.274103 8.308052 7.528490 7.936986 5.880244 5.096984 8.018249 7.825579 10.408343 10.255649 6.888882 6.224144 7.039024 12.308518 12.271769 12.059433 0.000000 6.849327 6.969741 2.050219 7.019213 6.489383 3.746440 6.139169 4.835734 4.413451 5.614749 6.171499 4.419966 8.637086 7.238155 3.269855 4.633812 4.508167 9.218798 9.504672 11.362658 10.601944 10.847586 4.916841 4.800154 4.998821 12.848450 1.101229 2.197542 5.568216 8.151103 7.024392 7.623055 4.996165 4.812027 8.735869 9.262901 11.192116 11.603304 5.467763 5.291104 5.603168 13.286303 13.449588 13.106249 1.810982 0.000000 8.011788 8.208210 3.444577 7.875665 8.121226 4.138413 6.926844 6.171601 5.547507 6.655722 7.557252 5.758282 9.738122 8.706686 4.197699 6.363049 5.243893 10.554896 10.321072 12.402720 11.875585 11.669748 6.493265 5.402285 6.044459 13.861936 2.167811 1.105916 6.122287 9.437942 8.460886 9.326163 6.996148 5.112523 10.283211 9.862185 12.598664 12.251994 7.217469 5.398080 6.491531 14.462276 14.368469 14.020663 2.556899 2.535660 0.000000 7.866035 7.237379 2.718254 8.083281 7.873199 4.001774 6.499722 4.937572 4.646422 5.924011 6.320543 4.280506 9.469235 7.319177 3.604047 4.945689 3.559512 10.119482 10.160549 12.021195 11.400702 11.435790 4.999497 3.634742 4.403509 13.435849 2.181616 1.103708 5.891634 8.018627 6.951049 8.018557 5.742220 3.493601 9.771395 9.850473 12.028846 12.087859 5.834572 3.628823 4.910252 13.991632 14.052367 13.497170 3.106762 2.548661 1.791256 0.000000 6.920396 6.879135 2.807136 6.891759 7.258755 2.862557 5.527464 5.089241 4.317517 5.305291 6.403223 4.948631 8.501391 7.640238 3.045763 5.895163 4.382974 9.347417 9.002184 11.044839 10.597788 10.297253 6.300133 4.914255 5.867492 12.459944 2.182640 1.102862 4.736987 8.238576 7.513301 8.366654 6.556734 3.947269 9.174798 8.551560 11.347910 10.844745 7.203225 4.934119 6.523865 13.112783 12.974745 12.535464 2.514764 3.110767 1.788360 1.798485 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3074474 0.0800537 0.0683281</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= 314 314 314 314 314 MxSgAt= 49 MxSgA2= 49.</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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= 23871 NPrTT= 119965 LenC2= 18593 LenP2D= 54685.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 2 Len= 12</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 338 RedAO= T EigKep= 8.59D-04 NBF= 338</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 338</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 312 312 312 312 312 MxSgAt= 49 MxSgA2= 49.</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">-1961.84258146631</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1961.37712725091</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.465454215400</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1961.97805226649</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.600925015578</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1960.24357029764</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.734481968847</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1962.54122047385</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-2.297650176213</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1962.56928698587</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.028066512023</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1962.68666397333</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.117376987456</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1962.69104940589</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004385432556</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1962.69377818892</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002728783032</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1962.69407221824</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000294029320</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1962.69410681851</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000034600277</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1962.69410936210</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002543583</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1962.69424179982</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000132437727</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1962.69424964446</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000007844635</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1962.69424679978</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000002844675</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1962.69425001722</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003217431</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1962.69425010639</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000089179</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1962.69425010859</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002196</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1962.69425010861</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000022</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1962.69425010870</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000086</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1962.69425010868</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000022</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">-1962.69425011</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">21</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.957542517761e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.055631828936e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.664069424029e+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=      365436 IEndB=      365436 NGot=   402653184 MDV=   402418971</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402418971 LenY=   402304286</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">-5.99230697e-02 -2.20580392e+00 -1.11469662e+00</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="49">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="49">16 16 8 8 8 8 7 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 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.055183488 -0.094948380 -0.016868037</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007244674 0.023732794 -0.020781041</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011781734 0.010680191 -0.007408923</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.113185953 0.029732144 0.154428548</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.022222580 0.122552387 -0.105561825</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.057160600 -0.032848184 0.026694188</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.032995003 -0.021634315 0.026064959</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007116828 -0.011288053 0.011022492</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008567992 -0.002418379 0.003011361</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008065307 -0.002823473 -0.001268369</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007416791 -0.003592389 0.002472135</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004505411 0.004302088 -0.003724889</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.025053519 -0.053293790 -0.035775205</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012614136 0.011471849 -0.008891535</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.030661835 0.028149043 -0.022455624</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001379026 0.003193173 0.001723612</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001113174 -0.001106186 -0.003062272</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013184319 0.012807412 -0.006086381</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003522516 0.005150263 0.019876021</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003177835 -0.003789926 -0.002736393</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000057659 -0.000373517 -0.000948075</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000474961 -0.001692319 -0.001759211</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003942163 0.005518171 0.007710169</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005107446 -0.006538592 -0.005941630</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009973627 -0.001485120 0.001693475</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005116610 -0.011595980 -0.007692543</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008092649 0.004136150 0.005359601</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004182883 -0.008290832 -0.003642304</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001373958 0.006888249 -0.009483854</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001449785 0.000398117 -0.004165764</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000048549 -0.001570638 0.001354678</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001513507 0.003758785 -0.000218584</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002857727 0.002725038 0.002164763</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002753265 -0.002258281 -0.003587717</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000562198 0.000953215 0.000814301</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000781763 0.001557808 -0.000809858</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000783863 -0.000472727 -0.003713079</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002888964 -0.002293628 0.001458468</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002763006 0.002958630 0.003859613</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003349227 -0.003316357 -0.003331661</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005927244 -0.000509534 0.000822441</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001488056 0.001439684 -0.002744986</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002564333 -0.000379088 0.002255233</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001677623 -0.003184587 0.000538847</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000981424 -0.002279265 0.001441500</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001599726 -0.006064344 0.004192335</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002891323 -0.003868752 0.004893086</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004504950 0.001671567 -0.002340471</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002272250 0.000139879 0.001148402</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.154428548</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.025462328</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">-1962.79032924895</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1962.79035857436</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000029325410</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1962.79034929976</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000009274604</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1962.79035869077</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000009391011</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1962.79035909467</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000403896</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1962.79035910332</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000008649</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1962.79035912408</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000020766</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1962.79035912525</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001166</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1962.79035912540</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000147</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1962.79035912544</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000047</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">-1962.79035913</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">10</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.954925345795e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.036576727983e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.570944225350e+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=      365436 IEndB=      365436 NGot=   402653184 MDV=   402418971</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402418971 LenY=   402304286</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="338">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338</array>
                     <array dataType="xsd:string" dictRef="x:label" size="338">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="338">-88.271598 -88.127147 -18.805939 -18.766028 -18.764546 -18.761814 -14.029685 -10.035658 -9.982817 -9.958010 -9.956065 -9.955310 -9.941211 -9.938555 -9.937461 -9.932100 -9.931922 -9.926887 -9.924986 -9.924902 -9.913597 -9.912750 -9.912528 -9.912297 -9.911786 -9.911483 -9.906373 -9.892834 -7.864024 -7.728978 -5.884515 -5.882171 -5.880073 -5.750718 -5.746257 -5.740553 -1.008717 -0.958303 -0.929934 -0.873809 -0.859221 -0.806964 -0.804816 -0.779651 -0.729777 -0.723645 -0.706562 -0.698630 -0.694316 -0.680069 -0.668690 -0.659221 -0.627900 -0.605474 -0.592636 -0.572196 -0.554248 -0.552067 -0.540364 -0.534210 -0.504244 -0.497991 -0.480185 -0.473632 -0.456487 -0.439158 -0.435501 -0.427366 -0.423694 -0.421795 -0.416689 -0.409670 -0.400817 -0.400618 -0.398618 -0.397256 -0.391364 -0.388135 -0.386915 -0.382588 -0.378443 -0.367886 -0.364818 -0.354983 -0.351291 -0.346766 -0.339537 -0.334730 -0.333958 -0.329941 -0.324381 -0.321372 -0.320175 -0.308561 -0.305465 -0.292204 -0.270137 -0.266139 -0.256616 -0.248528 -0.247324 -0.245188 -0.239456 -0.237510 -0.234827 -0.231373 -0.229774 -0.223497 -0.191429 -0.136170 -0.072310 -0.059883 -0.059019 -0.053832 -0.043368 -0.035485 -0.019665 -0.011380 0.004581 0.019855 0.039151 0.049809 0.065563 0.078698 0.083712 0.085681 0.090356 0.094621 0.098546 0.101336 0.106801 0.125003 0.125733 0.126823 0.132980 0.136349 0.137762 0.140043 0.144923 0.145334 0.150384 0.154329 0.156268 0.165551 0.166263 0.168981 0.169368 0.178752 0.186641 0.190382 0.191347 0.193466 0.206848 0.207702 0.211595 0.215534 0.218053 0.231408 0.234871 0.241428 0.244929 0.250742 0.251514 0.260531 0.263739 0.265283 0.274043 0.278392 0.282436 0.289918 0.293902 0.300177 0.301084 0.307650 0.315669 0.316891 0.326812 0.329547 0.333840 0.338660 0.340885 0.347664 0.349329 0.353480 0.356688 0.360152 0.367128 0.371423 0.373158 0.378848 0.385223 0.386323 0.393102 0.397252 0.403757 0.405888 0.407773 0.411249 0.412967 0.418320 0.422759 0.429282 0.433110 0.443174 0.444701 0.447160 0.457334 0.468482 0.474676 0.477494 0.484673 0.490603 0.499546 0.509438 0.514969 0.517007 0.523730 0.537058 0.541398 0.543403 0.555588 0.567557 0.577534 0.585208 0.603405 0.610217 0.613226 0.615109 0.624002 0.629539 0.637972 0.652378 0.665625 0.670531 0.676604 0.679216 0.695887 0.703886 0.716115 0.729285 0.738239 0.752526 0.767660 0.779546 0.784305 0.789535 0.795290 0.806496 0.821896 0.837138 0.842137 0.854336 0.879628 0.887557 0.892465 0.901909 0.910579 0.919371 0.923883 0.927659 0.935806 0.939005 0.969097 0.975426 0.982125 0.989143 1.010788 1.015836 1.023550 1.030891 1.036152 1.064447 1.068534 1.071319 1.076484 1.082266 1.092100 1.096243 1.106137 1.116063 1.145859 1.152353 1.162516 1.179846 1.189521 1.199573 1.205040 1.217543 1.243844 1.256843 1.270462 1.290247 1.304402 1.342640 1.349186 1.391936 1.438767 1.450815 1.501845 1.588386 1.687114 1.772783 5.072781 5.098763 5.113173 5.138911 5.155575 5.285414 7.398785 7.469801 22.273751 22.280647 22.444485 22.492187 22.513336 22.537633 22.551406 22.555233 22.584801 22.592171 22.597771 22.620241 22.621310 22.638336 22.660863 22.673174 22.677518 22.690622 22.762025 22.763021 22.773897 31.518981 41.418954 41.439768 41.517622 41.563053 191.639504 191.736613</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="338">121.097693 121.095728 29.115345 29.119070 29.119059 29.117196 22.046985 15.955353 15.954222 15.954653 15.953464 15.959572 15.952710 15.956784 15.953227 15.954465 15.954706 15.954040 15.954804 15.955195 15.955739 15.955963 15.955203 15.956389 15.954625 15.954630 15.955989 15.956689 18.405181 18.391673 17.466415 17.473069 17.477196 17.453492 17.459540 17.469753 2.472167 2.605162 2.778881 2.857258 1.881867 1.702188 1.533491 1.565040 1.672998 1.733724 1.697911 1.623243 1.535348 1.610839 1.814405 1.910728 1.669322 2.179713 1.772719 1.463279 1.555642 1.462489 1.659394 1.623094 1.467420 1.632353 1.411703 1.484413 1.315063 1.373135 1.520698 1.515900 1.532996 1.711413 1.435116 1.344823 1.577899 1.515236 1.751178 1.189198 1.075438 0.945936 2.404890 1.458016 1.186856 1.464205 1.292875 1.212146 1.562617 1.296473 1.216008 1.204753 1.559826 1.547118 1.184673 1.468698 1.358440 1.400769 1.604395 1.844428 1.801529 1.813340 2.205739 1.347178 1.927530 1.673691 2.170446 1.698746 2.228087 1.198452 2.253926 1.460251 1.869939 2.589674 2.039928 1.960226 1.644669 1.641673 1.394273 1.941815 2.513781 1.957205 2.719329 2.794563 2.377087 2.142666 2.124694 1.740681 1.230134 1.161775 1.204047 1.475795 1.215804 1.235002 1.207767 1.141499 1.116103 1.127371 1.245245 1.278028 1.220080 1.293392 1.315212 1.366683 1.283907 1.396936 1.345234 1.245628 1.137938 1.149986 1.337662 1.387787 1.712850 0.984891 1.237583 1.283570 1.666306 1.321939 1.629977 1.150635 1.296245 1.491754 1.408216 1.451664 1.431673 1.257974 1.128652 1.391314 1.369346 1.381806 1.595441 1.291654 1.392714 1.520559 1.641157 1.624758 1.896349 1.663688 1.859652 1.742014 1.583108 1.625118 1.651191 1.415235 1.870166 1.799429 2.166000 1.872979 1.870435 1.823477 1.869188 1.977715 1.771861 1.668356 1.821606 1.802889 2.059764 2.256885 1.983286 2.211548 2.072495 1.814272 1.880166 1.983385 1.749436 1.948157 2.250127 2.319068 2.135957 2.296133 1.929045 2.056475 1.760758 2.159718 2.159331 2.083589 2.145654 2.411340 2.274766 2.317636 1.891474 2.455270 2.173106 2.320017 2.299183 2.425872 2.238131 2.296320 3.050334 2.714864 2.761287 2.425875 2.588736 2.215458 2.474725 2.285431 2.523634 2.271262 2.552899 2.330185 2.383586 2.520456 2.479924 2.527339 2.530772 2.532060 2.425290 2.512523 2.484222 2.394616 2.801027 2.649098 2.735966 2.687297 2.608766 2.763567 3.104841 2.707508 2.796564 2.859761 2.920220 2.946276 2.894228 2.919663 2.884674 2.787387 2.961356 2.828078 2.940410 3.078470 2.987206 3.041880 2.958524 2.963988 3.007768 2.891465 2.643868 2.625691 2.715538 2.565474 2.645189 2.724540 2.903962 2.823929 2.742197 2.851785 2.617075 3.079499 2.869837 2.912410 2.957624 2.961491 2.970152 2.553948 2.946172 2.824754 2.942741 2.876927 2.787527 4.572429 4.233202 3.110605 2.933787 4.370964 5.070317 5.385209 13.866238 13.860077 13.823677 13.872381 13.879593 13.862916 29.742870 29.813707 57.408214 57.410622 57.407253 57.406326 57.411731 57.411277 57.407468 57.407954 57.405435 57.401081 57.401852 57.383075 57.396695 57.383832 57.395712 57.397237 57.396277 57.397471 57.385230 57.384221 57.385312 80.066735 105.856889 105.853614 105.848876 105.839542 495.379697 495.333317</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.954925345795D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT40513.900S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-03-21T19:42:43.000+01:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="49">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</array>
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                     </module>
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                     <module cmlx:templateRef="l601.grossorbpop">
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                        <matrix cols="1"
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                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="49">S S O O O O N 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 H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="49">0.911806 0.291488 -0.261466 -0.521664 -0.521673 -0.292514 -0.427158 0.410630 0.162284 -0.349755 -0.319144 0.346673 -0.082026 -0.761516 0.188757 -0.389079 -0.394524 -0.232764 -0.226576 0.452385 -0.373382 -0.358247 -0.231040 -0.227496 -0.245696 -0.799854 -0.256840 -0.672060 0.338800 0.241251 0.262291 0.243746 0.244092 0.239352 0.286411 0.280355 0.242246 0.242672 0.228414 0.228673 0.229772 0.229428 0.231295 0.242140 0.241853 0.226018 0.218920 0.234002 0.248723</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">-1.01676099e+00 3.66685141e-01 -1.91452686e+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">-2.5843 0.9320 -4.8662</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">5.5882</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-146.5264 -172.7586 -164.7132</array>
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               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">23-Mar-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">141</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C21H21NO4S2)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="S"
                        id="a1"
                        x3="2.54814"
                        y3="-1.01016"
                        z3="0.76049"/>
                  <atom elementType="S"
                        id="a2"
                        x3="-0.07729"
                        y3="-0.23176"
                        z3="-1.90366"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-2.57487"
                        y3="-0.35626"
                        z3="2.43928"/>
                  <atom elementType="O"
                        id="a4"
                        x3="3.10176"
                        y3="-1.92182"
                        z3="1.99776"/>
                  <atom elementType="O"
                        id="a5"
                        x3="2.31721"
                        y3="0.60359"
                        z3="0.9009"/>
                  <atom elementType="O"
                        id="a6"
                        x3="-1.06125"
                        y3="-2.11876"
                        z3="2.25591"/>
                  <atom elementType="N"
                        id="a7"
                        x3="0.73974"
                        y3="-1.93811"
                        z3="0.09865"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.24264"
                        y3="0.25772"
                        z3="-0.41913"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.42934"
                        y3="-0.65377"
                        z3="0.35876"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.22666"
                        y3="-1.05395"
                        z3="-0.28998"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.65207"
                        y3="0.60972"
                        z3="-1.63955"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.60403"
                        y3="0.74218"
                        z3="-0.03871"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.68189"
                        y3="-1.28247"
                        z3="-0.71491"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.16892"
                        y3="1.52174"
                        z3="-2.71571"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-1.66701"
                        y3="-1.13183"
                        z3="1.73755"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.85307"
                        y3="2.12207"
                        z3="0.17277"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-4.67968"
                        y3="-0.17519"
                        z3="0.08788"/>
                  <atom elementType="C"
                        id="a18"
                        x3="3.84466"
                        y3="-0.23241"
                        z3="-1.6325"/>
                  <atom elementType="C"
                        id="a19"
                        x3="4.33898"
                        y3="-2.51837"
                        z3="-0.82828"/>
                  <atom elementType="C"
                        id="a20"
                        x3="5.39993"
                        y3="-1.67707"
                        z3="-2.89162"/>
                  <atom elementType="C"
                        id="a21"
                        x3="4.71675"
                        y3="-0.44398"
                        z3="-2.72331"/>
                  <atom elementType="C"
                        id="a22"
                        x3="5.2044"
                        y3="-2.70291"
                        z3="-1.92787"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-5.14781"
                        y3="2.57614"
                        z3="0.51056"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-5.97383"
                        y3="0.27724"
                        z3="0.42292"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-6.21315"
                        y3="1.65557"
                        z3="0.63686"/>
                  <atom elementType="C"
                        id="a26"
                        x3="6.30902"
                        y3="-1.90247"
                        z3="-4.08584"/>
                  <atom elementType="C"
                        id="a27"
                        x3="-2.85198"
                        y3="-0.76315"
                        z3="3.85396"/>
                  <atom elementType="C"
                        id="a28"
                        x3="-3.93704"
                        y3="-1.84229"
                        z3="3.90455"/>
                  <atom elementType="H"
                        id="a29"
                        x3="0.45654"
                        y3="-2.40907"
                        z3="0.99308"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-2.12332"
                        y3="1.04393"
                        z3="-3.71146"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-3.2171"
                        y3="1.79416"
                        z3="-2.51129"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-1.58045"
                        y3="2.45774"
                        z3="-2.77172"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-3.02404"
                        y3="2.83506"
                        z3="0.09664"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-4.49829"
                        y3="-1.2431"
                        z3="-0.07996"/>
                  <atom elementType="H"
                        id="a35"
                        x3="3.32567"
                        y3="0.71949"
                        z3="-1.48153"/>
                  <atom elementType="H"
                        id="a36"
                        x3="4.19726"
                        y3="-3.29625"
                        z3="-0.07158"/>
                  <atom elementType="H"
                        id="a37"
                        x3="4.86972"
                        y3="0.36187"
                        z3="-3.45026"/>
                  <atom elementType="H"
                        id="a38"
                        x3="5.73607"
                        y3="-3.65516"
                        z3="-2.03706"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-5.32189"
                        y3="3.64465"
                        z3="0.67987"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-6.79558"
                        y3="-0.44241"
                        z3="0.5121"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-7.21772"
                        y3="2.00666"
                        z3="0.89816"/>
                  <atom elementType="H"
                        id="a42"
                        x3="6.70963"
                        y3="-0.95147"
                        z3="-4.47696"/>
                  <atom elementType="H"
                        id="a43"
                        x3="7.16183"
                        y3="-2.55507"
                        z3="-3.82974"/>
                  <atom elementType="H"
                        id="a44"
                        x3="5.75767"
                        y3="-2.39275"
                        z3="-4.91153"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-1.90933"
                        y3="-1.11383"
                        z3="4.30864"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-3.17917"
                        y3="0.17726"
                        z3="4.32437"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-4.19508"
                        y3="-2.05788"
                        z3="4.9581"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-4.85036"
                        y3="-1.50278"
                        z3="3.38614"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-3.5829"
                        y3="-2.77762"
                        z3="3.43974"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a3 a27" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a29" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
                  <bond atomRefs2="a13 a18" order="S"/>
                  <bond atomRefs2="a14 a32" order="S"/>
                  <bond atomRefs2="a14 a30" order="S"/>
                  <bond atomRefs2="a14 a31" order="S"/>
                  <bond atomRefs2="a16 a23" order="S"/>
                  <bond atomRefs2="a16 a33" order="S"/>
                  <bond atomRefs2="a17 a24" order="S"/>
                  <bond atomRefs2="a17 a34" order="S"/>
                  <bond atomRefs2="a18 a21" order="S"/>
                  <bond atomRefs2="a18 a35" order="S"/>
                  <bond atomRefs2="a19 a22" order="S"/>
                  <bond atomRefs2="a19 a36" order="S"/>
                  <bond atomRefs2="a20 a26" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a21 a37" order="S"/>
                  <bond atomRefs2="a22 a38" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a23 a39" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a24 a40" order="S"/>
                  <bond atomRefs2="a25 a41" order="S"/>
                  <bond atomRefs2="a26 a44" order="S"/>
                  <bond atomRefs2="a26 a43" order="S"/>
                  <bond atomRefs2="a26 a42" order="S"/>
                  <bond atomRefs2="a27 a28" order="S"/>
                  <bond atomRefs2="a27 a45" order="S"/>
                  <bond atomRefs2="a27 a46" order="S"/>
                  <bond atomRefs2="a28 a47" order="S"/>
                  <bond atomRefs2="a28 a48" order="S"/>
                  <bond atomRefs2="a28 a49" order="S"/>
               </bondArray>
               <formula concise="C21H21NO4S2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">394.3589999999997</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/C14H14NO2S.C7H7O2S/c1-3-17-14(16)12-11(9(2)18-13(12)15)10-7-5-4-6-8-10;1-6-2-4-7(5-3-6)10(8)9/h4-8,15H,3H2,1-2H3;2-5H,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:28,14,27,25,23,24,16,17,11,12,8,9,10,15,7,6,3,2;26,21,22,18,19,20,13,4,5,1/E:(5,6)(7,8);(2,3)(4,5)(8,9)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.1;2.3,3.3,4.3,5.3,6.3,7.3,8.1,9.1,10.3/rA:49S3SOO1O1O1N2C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s1;;;;s8;s2s7s9;s2s8;s8;s1;s11;s3s6s9;s12;s12;s13;s13;;s18s20;s19s20;s16;s17;s23s24;s20;s3;s27;s7;s14;s14;s14;s16;s17;s18;s19;s21;s22;s23;s24;s25;s26;s26;s26;s27;s27;s28;s28;s28;/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-21751.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=000278783-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">000278783</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="49">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="49">32 32 16 16 16 16 14 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 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="49">31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 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 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 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="49">0 0 0 0 0 0 2 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 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="49">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000218 0.000059 0.094599 0.024499</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">-2.628502e-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">2877.1073500165</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">338</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">780</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">338</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">109</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">109</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S"
                                 id="a1"
                                 x3="2.548137"
                                 y3="-1.010159"
                                 z3="0.760485">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                        <bondArray>
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                           <bond atomRefs2="a7 a10" order="S"/>
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                           <bond atomRefs2="a19 a36" order="S"/>
                           <bond atomRefs2="a20 a26" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
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                           <bond atomRefs2="a22 a38" order="S"/>
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                        <formula concise="C21H21NO4S2"/>
                        <property dictRef="cml:molmass">
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                        <formula convention="iupac:inchi"
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                  <module cmlx:templateRef="l202.distmat">
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1.502340 3.135854 6.789603 0.000000 4.328619 4.073788 1.384967 4.840763 4.425571 1.268728 3.021352 2.629345 1.478543 2.488284 3.799740 3.227853 5.886253 5.208150 0.000000 7.150643 4.910049 3.593457 8.249441 6.395957 5.488014 6.130617 2.533693 3.689759 4.842735 3.227397 1.418042 8.315912 3.397061 4.220807 0.000000 7.306908 5.015121 3.161020 8.200558 7.086885 4.644437 5.698962 2.526584 3.296536 4.554602 3.573028 1.419366 8.472682 4.128389 3.565491 2.442924 0.000000 2.830587 3.931311 7.602963 4.072438 3.074099 6.538040 3.942940 6.226373 5.653112 4.364964 5.560869 7.679386 1.403954 6.357161 6.522629 8.249700 8.696397 0.000000 2.829487 5.088071 7.946887 3.142144 4.101739 6.231727 3.761702 7.154848 6.177322 4.824868 6.807041 8.622416 1.404307 7.889084 6.676671 9.468128 9.363017 2.473206 0.000000 4.681386 5.750209 9.682999 5.408097 5.393308 8.272788 5.543212 8.262296 7.632236 6.230194 7.518496 9.750035 2.800973 8.218929 8.465707 10.461448 10.617515 2.468057 2.467952 0.000000 4.142493 4.868232 8.934635 5.203908 4.471024 7.809147 5.100240 7.364426 6.878775 5.543505 6.545738 8.823234 2.409910 7.160766 7.818236 9.402853 9.811623 1.412506 2.834951 1.419708 0.000000 4.141061 5.831246 9.224741 4.521253 5.222138 7.556696 4.962346 8.154760 7.309868 5.907468 7.620227 9.645002 2.409764 8.534298 7.944806 10.475250 10.399410 2.835403 1.411420 1.421055 2.444030 0.000000 8.494211 6.278769 4.351885 9.513088 7.731096 6.464382 7.430438 3.831367 4.927714 6.167346 4.550821 2.459341 9.713609 4.516007 5.231679 1.413026 2.822691 9.661529 10.851071 11.870949 10.811502 11.873609 0.000000 8.625270 6.359342 4.002493 9.470077 8.311216 5.764901 7.077077 3.825073 4.639323 5.942245 4.800200 2.458699 9.846838 5.086950 4.718308 2.821983 1.411299 10.044261 10.758021 12.006994 11.167247 11.805100 2.444361 0.000000 9.158690 6.903989 4.531362 10.070619 8.599038 6.588545 7.845188 4.339820 5.319329 6.636161 5.203778 2.845731 10.410147 5.254846 5.445043 2.450103 2.450424 10.482080 11.441850 12.586513 11.625902 12.487383 1.413630 1.415213 0.000000 6.198978 6.952563 11.130654 6.877285 6.861666 9.725506 6.966209 9.552075 9.010878 7.605502 8.699104 11.029146 4.318495 9.245430 9.905699 11.730333 11.880867 3.857601 3.856435 1.517699 2.553238 2.552982 13.131787 13.264556 13.848045 0.000000 6.228310 6.413382 1.497895 6.343107 6.108114 2.756476 5.327605 4.435399 3.775221 4.914175 5.788198 4.240812 7.989723 6.989122 2.453419 4.783080 4.227240 8.673399 8.758657 10.697295 10.032346 10.104331 5.253574 4.753997 5.243803 12.176305 0.000000 7.255003 7.157284 2.492148 7.292932 7.356619 3.326348 6.030450 5.096585 4.502637 5.655301 6.478459 4.726480 8.927530 7.633523 3.217708 5.445120 4.230562 9.685317 9.557678 11.549640 10.989621 10.877669 5.701544 4.556610 5.300329 12.993523 1.531163 0.000000 2.527018 3.662885 3.936370 2.871230 3.542133 1.995676 1.049765 4.048667 2.653299 1.987295 4.526596 5.242443 3.819593 6.008278 2.587486 6.306891 5.673658 4.807371 4.289826 6.329596 5.985187 5.582154 7.516243 6.992215 7.818761 7.765535 4.673332 5.301081 0.000000 6.785287 3.013601 6.324237 8.288084 6.417637 6.836669 5.621980 3.387007 4.464360 4.439030 2.168738 3.971480 6.934833 1.105401 5.885054 4.386528 4.738799 6.447320 7.922380 8.042096 7.069436 8.421139 5.414851 5.701515 6.000722 8.940127 7.812304 8.344063 6.380564 0.000000 7.197684 3.785760 5.435521 8.606277 6.609768 6.533360 6.033096 2.772611 4.174405 4.689212 2.147590 2.714787 7.764574 1.102121 5.386729 2.777799 3.573964 7.399165 8.861421 9.297699 8.246220 9.564815 3.670249 4.302350 4.348151 10.338820 6.869471 7.409797 6.591161 1.788739 0.000000 6.445773 3.201005 6.005158 7.990715 5.667248 6.818424 5.739843 3.288354 4.416358 4.508188 2.168436 3.808859 6.775823 1.107038 5.764199 3.734634 4.971407 6.161696 7.973598 8.113979 6.933758 8.566128 4.849067 5.853382 5.807224 9.109449 7.475999 8.283495 6.481425 1.782326 1.785154 0.000000 6.802617 4.699998 3.984246 7.985464 5.844249 5.749375 6.078592 2.742134 3.844960 4.806170 3.138285 2.175981 7.910889 3.219526 4.502258 1.096106 3.435526 7.718701 9.150347 10.012609 8.867022 10.122997 2.179169 3.917930 3.442890 11.271355 5.205209 6.100109 6.357595 4.303614 2.814618 3.233239 0.000000 7.100189 4.888136 3.291285 7.908114 7.129047 4.246910 5.286956 2.730461 3.155669 4.280967 3.737136 2.177773 8.204872 4.474083 3.366280 3.435768 1.096131 8.546144 8.960111 10.298953 9.619915 9.984388 3.918817 2.177509 3.443377 11.544683 4.291439 4.068210 5.202042 4.904969 4.096068 5.427296 4.340044 0.000000 2.936476 3.558540 7.165636 4.374029 2.589669 6.424111 4.030737 5.687531 5.280397 4.145352 4.981456 7.078348 2.173122 5.688346 6.222277 7.499212 8.206651 1.094652 3.455043 3.469068 2.197905 3.929592 8.900304 9.502799 9.815953 4.749476 8.296325 9.397844 4.913602 5.896555 6.709924 5.362466 6.876414 8.187211 0.000000 2.939072 5.569504 7.798059 2.715017 4.437235 5.869893 3.718594 7.363684 6.231092 4.964540 7.206234 8.784653 2.175957 8.410273 6.507486 9.706991 9.410979 3.456574 1.094428 3.467103 3.928991 2.193673 11.052338 10.791917 11.549852 4.745149 8.456845 9.170082 3.989179 8.487384 9.318647 8.589590 9.474624 8.934654 4.344403 0.000000 5.000254 5.217014 9.519675 6.166180 5.050373 8.595942 5.911118 7.732027 7.430896 6.161571 6.773020 9.142632 3.405424 7.171281 8.477813 9.607892 10.197933 2.169831 3.930934 2.179556 1.096014 3.438392 10.997360 11.514823 11.883104 2.757318 10.688398 11.683766 6.848170 7.031077 8.266175 6.815988 9.000478 10.084358 2.527423 5.024887 0.000000 4.998517 6.747784 9.999603 5.120914 6.201382 8.184965 5.698488 9.032617 8.129660 6.735926 8.540013 10.515107 3.405494 9.473633 8.684497 11.411015 11.185411 3.931453 2.169167 2.180853 3.438260 1.096073 12.797589 12.595119 13.346819 2.756393 10.808440 11.496007 6.213521 9.308874 10.491863 9.562358 11.109240 10.695341 5.025559 2.521874 4.345598 0.000000 9.143912 7.014776 5.162256 10.182356 8.225131 7.338516 8.261265 4.707534 5.807882 6.998493 5.296993 3.448444 10.358088 5.096855 6.106683 2.175514 3.918426 10.217843 11.558108 12.491347 11.361025 12.565617 1.095763 3.439548 2.180057 13.739023 5.966911 6.513282 8.374722 6.023155 4.247118 5.226917 2.505138 5.014553 9.381286 11.804875 11.476217 13.525808 0.000000 9.364242 7.142524 4.640665 10.116972 9.180857 6.223622 7.693448 4.699637 5.372590 6.645901 5.673820 3.448562 10.582462 5.973489 5.317820 3.917911 2.174485 10.856243 11.405464 12.721639 11.958325 12.452424 3.439000 1.095953 2.180888 13.964359 5.179083 4.651838 7.529432 6.471292 5.191212 6.811161 5.013871 2.503835 10.380953 11.372229 12.346101 13.185680 4.347864 0.000000 10.222137 7.990398 5.432719 11.096564 9.637606 7.534230 8.917492 5.435570 6.393292 7.723597 6.274382 3.941494 11.498772 6.227804 6.431564 3.443890 3.443641 11.566929 12.530515 13.679816 12.710319 13.582179 2.181523 2.182662 1.095763 14.936340 5.955528 5.883505 8.854490 6.937458 5.260657 6.741685 4.349208 4.348904 10.884977 12.623906 12.950682 14.438572 2.514916 2.514992 0.000000 6.689718 7.293982 11.592697 7.475312 7.115683 10.347982 7.586122 9.903099 9.471836 8.102683 8.966955 11.355096 4.840437 9.383362 10.431724 11.943084 12.294587 4.100743 4.624723 2.180624 2.702670 3.439641 13.338603 13.652427 14.140232 1.103575 12.683222 13.579206 8.434872 9.087834 10.485336 9.124470 11.401757 12.043094 4.818291 5.587254 2.482793 3.769737 13.873531 14.406269 15.218856 0.000000 6.689027 7.842984 11.787227 7.130562 7.471707 10.239365 7.553548 10.391736 9.745084 8.329048 9.617570 11.880553 4.840628 10.243258 10.534174 12.618386 12.697755 4.607195 4.120511 2.180652 3.414572 2.733222 14.024790 14.094420 14.716322 1.103971 12.748593 13.546667 8.260859 9.958959 11.330323 10.132870 12.174645 12.318297 5.563540 4.843740 3.729116 2.541009 14.649794 14.769027 15.809297 1.787430 0.000000 6.662158 6.911138 11.296583 7.417130 7.389118 9.896708 7.105499 9.550475 9.080365 7.678752 8.638567 11.009701 4.811773 9.109095 10.046194 11.772843 11.783457 4.367917 4.324508 2.172599 3.109584 3.050332 13.153641 13.161046 13.801230 1.107303 12.394167 13.115391 7.935145 8.681066 10.190078 9.052840 11.381131 11.395187 5.231208 5.164909 3.242171 3.139545 13.801107 13.813164 14.881797 1.781118 1.779968 0.000000 5.698170 6.536595 2.124004 5.577099 5.694370 2.437794 5.041929 4.933968 4.005444 4.897168 6.198208 5.021577 7.518389 7.507000 2.582546 5.599518 5.135241 8.317593 8.209874 10.275517 9.685137 9.592934 6.207179 5.792594 6.298768 11.774145 1.103765 2.192159 4.274103 8.308053 7.528491 7.936987 5.880244 5.096985 8.018250 7.825580 10.408344 10.255648 6.888882 6.224144 7.039023 12.308518 12.271770 12.059433 0.000000 6.849327 6.969742 2.050218 7.019213 6.489383 3.746440 6.139168 4.835734 4.413451 5.614749 6.171499 4.419966 8.637086 7.238155 3.269855 4.633812 4.508167 9.218798 9.504672 11.362658 10.601945 10.847586 4.916841 4.800154 4.998820 12.848450 1.101229 2.197542 5.568215 8.151103 7.024393 7.623055 4.996165 4.812028 8.735869 9.262902 11.192116 11.603304 5.467762 5.291104 5.603168 13.286303 13.449588 13.106249 1.810982 0.000000 8.011788 8.208211 3.444577 7.875664 8.121226 4.138413 6.926843 6.171601 5.547507 6.655722 7.557252 5.758281 9.738121 8.706686 4.197699 6.363049 5.243893 10.554895 10.321071 12.402720 11.875585 11.669748 6.493265 5.402285 6.044459 13.861935 2.167811 1.105916 6.122286 9.437943 8.460887 9.326164 6.996148 5.112524 10.283210 9.862185 12.598664 12.251993 7.217469 5.398080 6.491531 14.462276 14.368469 14.020662 2.556898 2.535659 0.000000 7.866035 7.237379 2.718254 8.083281 7.873199 4.001774 6.499722 4.937571 4.646422 5.924011 6.320543 4.280506 9.469234 7.319177 3.604047 4.945689 3.559511 10.119481 10.160549 12.021195 11.400702 11.435790 4.999497 3.634743 4.403509 13.435849 2.181615 1.103708 5.891634 8.018627 6.951049 8.018557 5.742221 3.493602 9.771395 9.850473 12.028846 12.087859 5.834572 3.628823 4.910252 13.991631 14.052367 13.497169 3.106762 2.548661 1.791256 0.000000 6.920396 6.879136 2.807136 6.891759 7.258755 2.862558 5.527464 5.089241 4.317517 5.305291 6.403223 4.948630 8.501390 7.640238 3.045763 5.895163 4.382973 9.347417 9.002184 11.044840 10.597788 10.297253 6.300133 4.914255 5.867492 12.459944 2.182640 1.102862 4.736987 8.238577 7.513301 8.366654 6.556734 3.947269 9.174799 8.551561 11.347910 10.844745 7.203224 4.934119 6.523865 13.112784 12.974746 12.535464 2.514764 3.110767 1.788359 1.798485 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C21H21NO4S2</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="-2.338587"
                                 y3="1.408642"
                                 z3="0.773691">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="-0.548432"
                                 y3="-1.720998"
                                 z3="-0.490083">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="3.071059"
                                 y3="1.639917"
                                 z3="0.35729">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-2.665004"
                                 y3="3.006198"
                                 z3="0.675011">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-1.747037"
                                 y3="0.721455"
                                 z3="2.135702">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="1.243139"
                                 y3="2.587296"
                                 z3="-0.734617">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-1.051138"
                                 y3="0.960278"
                                 z3="-0.872775">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.018323"
                                 y3="-1.056738"
                                 z3="-0.169601">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.310546"
                                 y3="0.190694"
                                 z3="-0.370476">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.088076"
                                 y3="0.034272"
                                 z3="-0.586894">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.170282"
                                 y3="-2.171605"
                                 z3="-0.172663">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.500182"
                                 y3="-1.19965"
                                 z3="-0.041272">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.898543"
                                 y3="0.466839"
                                 z3="0.309065">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.511679"
                                 y3="-3.623989"
                                 z3="0.003555">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.852666"
                                 y3="1.564295"
                                 z3="-0.296876">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="4.081808"
                                 y3="-1.71758"
                                 z3="1.143761">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="4.348847"
                                 y3="-0.844217"
                                 z3="-1.122029">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-4.11208"
                                 y3="-0.794544"
                                 z3="0.887341">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-4.799827"
                                 y3="1.072891"
                                 z3="-0.581141">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-6.240714"
                                 y3="-0.918033"
                                 z3="-0.355628">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-5.299019"
                                 y3="-1.4800"
                                 z3="0.546024">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-5.977644"
                                 y3="0.365835"
                                 z3="-0.905059">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="5.482427"
                                 y3="-1.871012"
                                 z3="1.25037">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="5.747735"
                                 y3="-0.999142"
                                 z3="-1.017747">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="6.320758"
                                 y3="-1.512488"
                                 z3="0.170086">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-7.496423"
                                 y3="-1.679494"
                                 z3="-0.738749">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="3.675507"
                                 y3="3.003648"
                                 z3="0.493551">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="4.476273"
                                 y3="3.368847"
                                 z3="-0.759391">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-0.612812"
                                 y3="1.905048"
                                 z3="-1.004258">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="1.06696"
                                 y3="-4.246845"
                                 z3="-0.794058">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="2.604825"
                                 y3="-3.762447"
                                 z3="-0.019514">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="1.141291"
                                 y3="-4.013475"
                                 z3="0.97136">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="3.435488"
                                 y3="-1.975877"
                                 z3="1.990521">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="3.907989"
                                 y3="-0.448992"
                                 z3="-2.044495">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-3.386525"
                                 y3="-1.208755"
                                 z3="1.594633">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-4.598537"
                                 y3="2.069904"
                                 z3="-0.985145">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-5.495909"
                                 y3="-2.462692"
                                 z3="0.989645">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-6.702326"
                                 y3="0.818454"
                                 z3="-1.591607">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="5.91706"
                                 y3="-2.263967"
                                 z3="2.176316">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="6.389888"
                                 y3="-0.725141"
                                 z3="-1.862542">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="7.406981"
                                 y3="-1.63163"
                                 z3="0.251455">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-7.791164"
                                 y3="-2.398075"
                                 z3="0.045245">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-8.346325"
                                 y3="-0.997877"
                                 z3="-0.917119">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-7.336931"
                                 y3="-2.255258"
                                 z3="-1.671046">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="2.865094"
                                 y3="3.728685"
                                 z3="0.682892">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="4.317709"
                                 y3="2.904057"
                                 z3="1.382575">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="4.992564"
                                 y3="4.333755"
                                 z3="-0.599874">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="5.23769"
                                 y3="2.599379"
                                 z3="-0.974643">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="3.811776"
                                 y3="3.4756"
                                 z3="-1.633091">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a27" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a29" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a13 a19" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                           <bond atomRefs2="a14 a32" order="S"/>
                           <bond atomRefs2="a14 a30" order="S"/>
                           <bond atomRefs2="a14 a31" order="S"/>
                           <bond atomRefs2="a16 a23" order="S"/>
                           <bond atomRefs2="a16 a33" order="S"/>
                           <bond atomRefs2="a17 a24" order="S"/>
                           <bond atomRefs2="a17 a34" order="S"/>
                           <bond atomRefs2="a18 a21" order="S"/>
                           <bond atomRefs2="a18 a35" order="S"/>
                           <bond atomRefs2="a19 a22" order="S"/>
                           <bond atomRefs2="a19 a36" order="S"/>
                           <bond atomRefs2="a20 a26" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a21 a37" order="S"/>
                           <bond atomRefs2="a22 a38" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a23 a39" order="S"/>
                           <bond atomRefs2="a24 a25" order="S"/>
                           <bond atomRefs2="a24 a40" order="S"/>
                           <bond atomRefs2="a25 a41" order="S"/>
                           <bond atomRefs2="a26 a44" order="S"/>
                           <bond atomRefs2="a26 a43" order="S"/>
                           <bond atomRefs2="a26 a42" order="S"/>
                           <bond atomRefs2="a27 a28" order="S"/>
                           <bond atomRefs2="a27 a45" order="S"/>
                           <bond atomRefs2="a27 a46" order="S"/>
                           <bond atomRefs2="a28 a47" order="S"/>
                           <bond atomRefs2="a28 a48" order="S"/>
                           <bond atomRefs2="a28 a49" order="S"/>
                        </bondArray>
                        <formula concise="C21H21NO4S2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">394.3589999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H14NO2S.C7H7O2S/c1-3-17-14(16)12-11(9(2)18-13(12)15)10-7-5-4-6-8-10;1-6-2-4-7(5-3-6)10(8)9/h4-8,15H,3H2,1-2H3;2-5H,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:28,14,27,25,23,24,16,17,11,12,8,9,10,15,7,6,3,2;26,21,22,18,19,20,13,4,5,1/E:(5,6)(7,8);(2,3)(4,5)(8,9)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.1;2.3,3.3,4.3,5.3,6.3,7.3,8.1,9.1,10.3/rA:49S3SOO1O1O1N2C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s1;;;;s8;s2s7s9;s2s8;s8;s1;s11;s3s6s9;s12;s12;s13;s13;;s18s20;s19s20;s16;s17;s23s24;s20;s3;s27;s7;s14;s14;s14;s16;s17;s18;s19;s21;s22;s23;s24;s25;s26;s26;s26;s27;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3074474 0.0800537 0.0683281</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= 23871 NPrTT= 119965 LenC2= 18593 LenP2D= 54685.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 2 Len= 12</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 338 RedAO= T EigKep= 8.59D-04 NBF= 338</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 338</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 312 312 312 312 312 MxSgAt= 49 MxSgA2= 49.</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">-1961.89591479995</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1962.06396826921</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.168053469267</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1961.20546733798</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.858500931237</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1961.98896064712</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.783493309144</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1962.25126094732</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.262300300199</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1962.47921499350</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.227954046175</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1962.59741730488</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.118202311383</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1962.63819159816</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.040774293284</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1962.77174601708</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.133554418920</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1962.78643837101</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.014692353926</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1962.78912941247</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002691041464</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1962.78982315559</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000693743117</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1962.78992123292</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000098077327</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1962.78993587382</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000014640902</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1962.78994528265</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000009408828</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1962.79029504895</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000349766299</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1962.79030465673</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000009607781</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1962.79030357978</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001076951</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1962.79030472080</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001141028</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1962.79030481012</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000089311</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1962.79030481533</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000005218</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1962.79030481656</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001224</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1962.79030481684</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000279</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1962.79030481682</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000015</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1962.79030481685</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000029</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">-1962.79030482</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">25</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.954925725674e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.036576773483e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.570944354318e+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=      365992 IEndB=      365992 NGot=   402653184 MDV=   402418415</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402418415 LenY=   402303730</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=    49.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     50 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=1111111111111111111111111111111111111111111111111</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= 402652352 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= 650000000 NMat= 150 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= 150 NMatS0= 150 NMatT0= 0 NMatD0= 150 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 150 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">147 vectors produced by pass 0 Test12= 2.50D-14 1.00D-09 XBig12= 2.28D+03 3.87D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 147 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">147 vectors produced by pass 1 Test12= 2.50D-14 1.00D-09 XBig12= 8.06D+02 4.34D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">147 vectors produced by pass 2 Test12= 2.50D-14 1.00D-09 XBig12= 3.75D+00 2.86D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">147 vectors produced by pass 3 Test12= 2.50D-14 1.00D-09 XBig12= 2.76D-03 4.40D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">112 vectors produced by pass 4 Test12= 2.50D-14 1.00D-09 XBig12= 5.98D-07 4.60D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">22 vectors produced by pass 5 Test12= 2.50D-14 1.00D-09 XBig12= 9.50D-11 8.38D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 2.50D-14 1.00D-09 XBig12= 1.10D-14 1.28D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 2.49D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 725 with 150 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 342.89 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">527.683 -19.060 298.004 7.372 -14.796 202.976</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">1000.190 -188.769 757.193 -31.286 -32.515 495.989</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">PT10702.400S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-03-23T09:31:27.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="109">-88.27158 -88.12714 -18.80594 -18.76601 -18.76455 -18.76180 -14.02967 -10.03566 -9.98281 -9.95802 -9.95607 -9.95531 -9.94121 -9.93856 -9.93746 -9.93210 -9.93193 -9.92689 -9.92499 -9.92491 -9.91359 -9.91275 -9.91253 -9.91230 -9.91179 -9.91148 -9.90638 -9.89283 -7.86401 -7.72898 -5.88450 -5.88216 -5.88006 -5.75072 -5.74626 -5.74055 -1.00872 -0.95830 -0.92993 -0.87381 -0.85922 -0.80696 -0.80482 -0.77965 -0.72978 -0.72365 -0.70656 -0.69863 -0.69431 -0.68007 -0.66869 -0.65922 -0.62790 -0.60548 -0.59264 -0.57220 -0.55425 -0.55206 -0.54036 -0.53421 -0.50424 -0.49799 -0.48019 -0.47363 -0.45648 -0.43916 -0.43550 -0.42737 -0.42369 -0.42180 -0.41669 -0.40967 -0.40081 -0.40062 -0.39862 -0.39726 -0.39136 -0.38814 -0.38691 -0.38259 -0.37844 -0.36788 -0.36482 -0.35498 -0.35129 -0.34677 -0.33954 -0.33473 -0.33396 -0.32994 -0.32438 -0.32137 -0.32018 -0.30856 -0.30546 -0.29220 -0.27014 -0.26613 -0.25662 -0.24853 -0.24732 -0.24519 -0.23945 -0.23751 -0.23482 -0.23137 -0.22977 -0.22350 -0.19143</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="229">-0.13617 -0.07231 -0.05988 -0.05901 -0.05383 -0.04336 -0.03548 -0.01966 -0.01136 0.00460 0.01990 0.03917 0.04981 0.06557 0.07869 0.08371 0.08568 0.09035 0.09463 0.09856 0.10133 0.10682 0.12500 0.12573 0.12682 0.13299 0.13635 0.13776 0.14004 0.14491 0.14533 0.15038 0.15433 0.15627 0.16554 0.16627 0.16898 0.16937 0.17876 0.18665 0.19038 0.19134 0.19348 0.20683 0.20772 0.21161 0.21554 0.21804 0.23142 0.23486 0.24145 0.24493 0.25072 0.25150 0.26054 0.26375 0.26529 0.27405 0.27841 0.28244 0.28993 0.29396 0.30024 0.30111 0.30767 0.31568 0.31690 0.32681 0.32958 0.33386 0.33864 0.34092 0.34765 0.34934 0.35349 0.35667 0.36014 0.36713 0.37141 0.37317 0.37882 0.38523 0.38632 0.39311 0.39725 0.40374 0.40589 0.40778 0.41124 0.41294 0.41833 0.42276 0.42929 0.43311 0.44317 0.44471 0.44717 0.45736 0.46848 0.47467 0.47747 0.48467 0.49060 0.49957 0.50944 0.51498 0.51701 0.52373 0.53706 0.54139 0.54339 0.55556 0.56754 0.57756 0.58523 0.60340 0.61021 0.61324 0.61509 0.62397 0.62949 0.63797 0.65235 0.66564 0.67050 0.67658 0.67925 0.69591 0.70390 0.71612 0.72926 0.73825 0.75250 0.76767 0.77957 0.78431 0.78953 0.79528 0.80650 0.82190 0.83718 0.84216 0.85433 0.87962 0.88757 0.89247 0.90193 0.91057 0.91937 0.92389 0.92766 0.93582 0.93900 0.96909 0.97542 0.98214 0.98915 1.01077 1.01583 1.02353 1.03091 1.03614 1.06445 1.06852 1.07132 1.07648 1.08227 1.09211 1.09626 1.10615 1.11607 1.14586 1.15232 1.16251 1.17989 1.18953 1.19962 1.20504 1.21756 1.24382 1.25685 1.27047 1.29022 1.30439 1.34263 1.34917 1.39196 1.43877 1.45079 1.50184 1.58841 1.68712 1.77277 5.07280 5.09877 5.11317 5.13892 5.15558 5.28541 7.39879 7.46980 22.27375 22.28065 22.44448 22.49219 22.51333 22.53763 22.55140 22.55523 22.58480 22.59217 22.59777 22.62025 22.62131 22.63834 22.66086 22.67317 22.67752 22.69062 22.76202 22.76302 22.77390 31.51899 41.41896 41.43977 41.51762 41.56305 191.63952 191.73662</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="49">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="49">S S O O O O N 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 H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="49">0.912050 0.291481 -0.261494 -0.521694 -0.521812 -0.292552 -0.427374 0.410626 0.162329 -0.349424 -0.319385 0.346765 -0.081986 -0.761496 0.188794 -0.389113 -0.394611 -0.232845 -0.226474 0.452401 -0.373530 -0.358223 -0.230994 -0.227494 -0.245701 -0.799897 -0.256652 -0.672143 0.338780 0.241239 0.262285 0.243744 0.244112 0.239385 0.286422 0.280327 0.242241 0.242694 0.228398 0.228686 0.229783 0.229436 0.231316 0.242158 0.241787 0.225988 0.218922 0.234026 0.248722</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="28">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="28">S S O O O O N 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="28">0.912050 0.291481 -0.261494 -0.521694 -0.521812 -0.292552 -0.088594 0.410626 0.162329 -0.349424 -0.319385 0.346765 -0.081986 -0.014229 0.188794 -0.145001 -0.155225 0.053578 0.053852 0.452401 -0.131289 -0.115529 -0.002596 0.001192 -0.015919 -0.096988 0.211123 0.029527</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">4.37547134e-01 -2.00384069e+00 -7.91785021e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">5.27682894e+02 -1.90602185e+01 2.98004454e+02 7.37186299e+00 -1.47964715e+01 2.02975838e+02</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-5.1792 -0.0008 0.0004 0.0011 2.5438 5.2006 5.2848 14.3633 17.5735</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="141">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="141">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
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                        id="a12"
                        x3="-3.604033"
                        y3="0.742175"
                        z3="-0.038709"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.681886"
                        y3="-1.282471"
                        z3="-0.714911"/>
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                        id="a14"
                        x3="-2.16892"
                        y3="1.52174"
                        z3="-2.715705"/>
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                        id="a15"
                        x3="-1.667012"
                        y3="-1.131826"
                        z3="1.737552"/>
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                        id="a16"
                        x3="-3.853069"
                        y3="2.122067"
                        z3="0.172768"/>
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                        id="a17"
                        x3="-4.67968"
                        y3="-0.175189"
                        z3="0.087884"/>
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                        id="a18"
                        x3="3.844658"
                        y3="-0.23241"
                        z3="-1.632497"/>
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                        x3="4.33898"
                        y3="-2.518373"
                        z3="-0.828279"/>
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                        x3="5.399929"
                        y3="-1.677069"
                        z3="-2.891622"/>
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                        id="a21"
                        x3="4.71675"
                        y3="-0.44398"
                        z3="-2.723307"/>
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                        id="a22"
                        x3="5.204404"
                        y3="-2.702907"
                        z3="-1.927867"/>
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                        id="a23"
                        x3="-5.147813"
                        y3="2.576135"
                        z3="0.510557"/>
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                        id="a24"
                        x3="-5.973831"
                        y3="0.277241"
                        z3="0.422915"/>
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                        id="a25"
                        x3="-6.213154"
                        y3="1.655566"
                        z3="0.636857"/>
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                        id="a26"
                        x3="6.30902"
                        y3="-1.902473"
                        z3="-4.08584"/>
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                        id="a27"
                        x3="-2.851976"
                        y3="-0.763147"
                        z3="3.853964"/>
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                        id="a28"
                        x3="-3.937038"
                        y3="-1.842287"
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                        z3="0.993078"/>
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                        x3="-2.123324"
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                        z3="-3.71146"/>
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                        x3="-3.217096"
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                        z3="-2.511293"/>
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                        x3="-1.580447"
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                        z3="-2.771719"/>
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                        id="a33"
                        x3="-3.024041"
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                        y3="-1.243097"
                        z3="-0.07996"/>
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                        id="a35"
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                        z3="-1.481531"/>
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                        id="a36"
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                        y3="-3.296249"
                        z3="-0.071578"/>
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                        id="a37"
                        x3="4.869716"
                        y3="0.361868"
                        z3="-3.450258"/>
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                        id="a38"
                        x3="5.73607"
                        y3="-3.65516"
                        z3="-2.037055"/>
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                        id="a39"
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                        id="a40"
                        x3="-6.795577"
                        y3="-0.442407"
                        z3="0.512102"/>
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                        id="a41"
                        x3="-7.217718"
                        y3="2.006662"
                        z3="0.898162"/>
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                        id="a42"
                        x3="6.709633"
                        y3="-0.951467"
                        z3="-4.47696"/>
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                        id="a43"
                        x3="7.161831"
                        y3="-2.555066"
                        z3="-3.829741"/>
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                        id="a44"
                        x3="5.757666"
                        y3="-2.392748"
                        z3="-4.911527"/>
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                        id="a45"
                        x3="-1.909326"
                        y3="-1.113827"
                        z3="4.308642"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-3.179169"
                        y3="0.177261"
                        z3="4.32437"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-4.195083"
                        y3="-2.057883"
                        z3="4.958104"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-4.85036"
                        y3="-1.502775"
                        z3="3.386142"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-3.582899"
                        y3="-2.777615"
                        z3="3.439735"/>
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               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a3 a27" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a29" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
                  <bond atomRefs2="a13 a18" order="S"/>
                  <bond atomRefs2="a14 a32" order="S"/>
                  <bond atomRefs2="a14 a30" order="S"/>
                  <bond atomRefs2="a14 a31" order="S"/>
                  <bond atomRefs2="a16 a23" order="S"/>
                  <bond atomRefs2="a16 a33" order="S"/>
                  <bond atomRefs2="a17 a24" order="S"/>
                  <bond atomRefs2="a17 a34" order="S"/>
                  <bond atomRefs2="a18 a21" order="S"/>
                  <bond atomRefs2="a18 a35" order="S"/>
                  <bond atomRefs2="a19 a22" order="S"/>
                  <bond atomRefs2="a19 a36" order="S"/>
                  <bond atomRefs2="a20 a26" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a21 a37" order="S"/>
                  <bond atomRefs2="a22 a38" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a23 a39" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a24 a40" order="S"/>
                  <bond atomRefs2="a25 a41" order="S"/>
                  <bond atomRefs2="a26 a44" order="S"/>
                  <bond atomRefs2="a26 a43" order="S"/>
                  <bond atomRefs2="a26 a42" order="S"/>
                  <bond atomRefs2="a27 a28" order="S"/>
                  <bond atomRefs2="a27 a45" order="S"/>
                  <bond atomRefs2="a27 a46" order="S"/>
                  <bond atomRefs2="a28 a47" order="S"/>
                  <bond atomRefs2="a28 a48" order="S"/>
                  <bond atomRefs2="a28 a49" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">394.3589999999997</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C14H14NO2S.C7H7O2S/c1-3-17-14(16)12-11(9(2)18-13(12)15)10-7-5-4-6-8-10;1-6-2-4-7(5-3-6)10(8)9/h4-8,15H,3H2,1-2H3;2-5H,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:28,14,27,25,23,24,16,17,11,12,8,9,10,15,7,6,3,2;26,21,22,18,19,20,13,4,5,1/E:(5,6)(7,8);(2,3)(4,5)(8,9)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.1;2.3,3.3,4.3,5.3,6.3,7.3,8.1,9.1,10.3/rA:49S3SOO1O1O1N2C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s1;;;;s8;s2s7s9;s2s8;s8;s1;s11;s3s6s9;s12;s12;s13;s13;;s18s20;s19s20;s16;s17;s23s24;s20;s3;s27;s7;s14;s14;s14;s16;s17;s18;s19;s21;s22;s23;s24;s25;s26;s26;s26;s27;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
