<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:g="http://www.iochem-bd.org/dictionary/gaussian/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:compchem="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        convention="convention:compchem"
        id="gaussian.log">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2080</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000294896</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">17-Apr-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="S"
                        id="a1"
                        x3="2.24936"
                        y3="-1.75762"
                        z3="0.35517"/>
                  <atom elementType="O"
                        id="a2"
                        x3="2.20824"
                        y3="4.34499"
                        z3="0.57117"/>
                  <atom elementType="O"
                        id="a3"
                        x3="0.15956"
                        y3="0.21189"
                        z3="0.93613"/>
                  <atom elementType="O"
                        id="a4"
                        x3="2.91382"
                        y3="3.33297"
                        z3="-1.3808"/>
                  <atom elementType="O"
                        id="a5"
                        x3="0.12317"
                        y3="-0.24196"
                        z3="-1.31294"/>
                  <atom elementType="O"
                        id="a6"
                        x3="-4.9970"
                        y3="-1.68411"
                        z3="3.89604"/>
                  <atom elementType="O"
                        id="a7"
                        x3="-5.18766"
                        y3="-2.8900"
                        z3="2.11128"/>
                  <atom elementType="N"
                        id="a8"
                        x3="2.01452"
                        y3="2.12532"
                        z3="0.38714"/>
                  <atom elementType="N"
                        id="a9"
                        x3="-4.61201"
                        y3="-2.06184"
                        z3="2.79994"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.54847"
                        y3="5.74385"
                        z3="0.12696"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.10815"
                        y3="0.82878"
                        z3="-0.29169"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.71205"
                        y3="6.06301"
                        z3="-1.09997"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.11491"
                        y3="6.51051"
                        z3="1.37091"/>
                  <atom elementType="C"
                        id="a14"
                        x3="4.04485"
                        y3="5.80467"
                        z3="-0.12782"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.05911"
                        y3="-0.1373"
                        z3="0.4195"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.43077"
                        y3="3.29313"
                        z3="-0.26537"/>
                  <atom elementType="C"
                        id="a17"
                        x3="0.71377"
                        y3="0.16112"
                        z3="-0.35236"/>
                  <atom elementType="C"
                        id="a18"
                        x3="2.73327"
                        y3="-2.42781"
                        z3="-1.27277"/>
                  <atom elementType="C"
                        id="a19"
                        x3="1.75918"
                        y3="-3.5379"
                        z3="-1.50061"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-1.04022"
                        y3="-0.38447"
                        z3="1.28603"/>
                  <atom elementType="C"
                        id="a21"
                        x3="0.51502"
                        y3="-3.26828"
                        z3="-2.09419"/>
                  <atom elementType="C"
                        id="a22"
                        x3="2.08008"
                        y3="-4.85038"
                        z3="-1.1199"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-1.50582"
                        y3="0.03671"
                        z3="2.54873"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-1.71522"
                        y3="-1.33744"
                        z3="0.51201"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-0.39462"
                        y3="-4.30576"
                        z3="-2.3089"/>
                  <atom elementType="C"
                        id="a26"
                        x3="1.16395"
                        y3="-5.88324"
                        z3="-1.33701"/>
                  <atom elementType="C"
                        id="a27"
                        x3="-0.07254"
                        y3="-5.61399"
                        z3="-1.9319"/>
                  <atom elementType="C"
                        id="a28"
                        x3="-2.67861"
                        y3="-0.51862"
                        z3="3.04085"/>
                  <atom elementType="C"
                        id="a29"
                        x3="-2.89029"
                        y3="-1.88734"
                        z3="1.01576"/>
                  <atom elementType="C"
                        id="a30"
                        x3="-3.36907"
                        y3="-1.47807"
                        z3="2.27348"/>
                  <atom elementType="H"
                        id="a31"
                        x3="2.43961"
                        y3="0.99689"
                        z3="-1.36461"/>
                  <atom elementType="H"
                        id="a32"
                        x3="0.64468"
                        y3="5.88071"
                        z3="-0.92583"/>
                  <atom elementType="H"
                        id="a33"
                        x3="1.82489"
                        y3="7.10933"
                        z3="-1.4042"/>
                  <atom elementType="H"
                        id="a34"
                        x3="2.00651"
                        y3="5.43986"
                        z3="-1.96115"/>
                  <atom elementType="H"
                        id="a35"
                        x3="2.66595"
                        y3="6.17898"
                        z3="2.26062"/>
                  <atom elementType="H"
                        id="a36"
                        x3="1.04899"
                        y3="6.35752"
                        z3="1.58593"/>
                  <atom elementType="H"
                        id="a37"
                        x3="2.28321"
                        y3="7.58635"
                        z3="1.25102"/>
                  <atom elementType="H"
                        id="a38"
                        x3="4.3306"
                        y3="5.17864"
                        z3="-0.9898"/>
                  <atom elementType="H"
                        id="a39"
                        x3="4.3747"
                        y3="6.82624"
                        z3="-0.34645"/>
                  <atom elementType="H"
                        id="a40"
                        x3="4.62092"
                        y3="5.44562"
                        z3="0.73303"/>
                  <atom elementType="H"
                        id="a41"
                        x3="4.06825"
                        y3="-0.13149"
                        z3="-0.02707"/>
                  <atom elementType="H"
                        id="a42"
                        x3="3.19857"
                        y3="0.11763"
                        z3="1.49183"/>
                  <atom elementType="H"
                        id="a43"
                        x3="1.61138"
                        y3="2.15793"
                        z3="1.32295"/>
                  <atom elementType="H"
                        id="a44"
                        x3="2.66947"
                        y3="-1.65218"
                        z3="-2.06032"/>
                  <atom elementType="H"
                        id="a45"
                        x3="3.78244"
                        y3="-2.77761"
                        z3="-1.24893"/>
                  <atom elementType="H"
                        id="a46"
                        x3="0.25596"
                        y3="-2.24584"
                        z3="-2.38292"/>
                  <atom elementType="H"
                        id="a47"
                        x3="3.03885"
                        y3="-5.06725"
                        z3="-0.65221"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-0.94483"
                        y3="0.77877"
                        z3="3.11457"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-1.32779"
                        y3="-1.64477"
                        z3="-0.46512"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-1.35733"
                        y3="-4.09475"
                        z3="-2.77278"/>
                  <atom elementType="H"
                        id="a51"
                        x3="1.4148"
                        y3="-6.90064"
                        z3="-1.04021"/>
                  <atom elementType="H"
                        id="a52"
                        x3="-0.78383"
                        y3="-6.42064"
                        z3="-2.10046"/>
                  <atom elementType="H"
                        id="a53"
                        x3="-3.07659"
                        y3="-0.22061"
                        z3="4.01832"/>
                  <atom elementType="H"
                        id="a54"
                        x3="-3.44701"
                        y3="-2.63851"
                        z3="0.44214"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a18" order="S"/>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a2 a16" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a3 a20" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a8 a43" order="S"/>
                  <bond atomRefs2="a9 a30" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a17" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a31" order="S"/>
                  <bond atomRefs2="a12 a34" order="S"/>
                  <bond atomRefs2="a12 a32" order="S"/>
                  <bond atomRefs2="a12 a33" order="S"/>
                  <bond atomRefs2="a13 a36" order="S"/>
                  <bond atomRefs2="a13 a35" order="S"/>
                  <bond atomRefs2="a13 a37" order="S"/>
                  <bond atomRefs2="a14 a38" order="S"/>
                  <bond atomRefs2="a14 a40" order="S"/>
                  <bond atomRefs2="a14 a39" order="S"/>
                  <bond atomRefs2="a15 a42" order="S"/>
                  <bond atomRefs2="a15 a41" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a44" order="S"/>
                  <bond atomRefs2="a18 a45" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a22" order="S"/>
                  <bond atomRefs2="a20 a23" order="S"/>
                  <bond atomRefs2="a20 a24" order="S"/>
                  <bond atomRefs2="a21 a25" order="S"/>
                  <bond atomRefs2="a21 a46" order="S"/>
                  <bond atomRefs2="a22 a26" order="S"/>
                  <bond atomRefs2="a22 a47" order="S"/>
                  <bond atomRefs2="a23 a28" order="S"/>
                  <bond atomRefs2="a23 a48" order="S"/>
                  <bond atomRefs2="a24 a29" order="S"/>
                  <bond atomRefs2="a24 a49" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a25 a50" order="S"/>
                  <bond atomRefs2="a26 a27" order="S"/>
                  <bond atomRefs2="a26 a51" order="S"/>
                  <bond atomRefs2="a27 a52" order="S"/>
                  <bond atomRefs2="a28 a30" order="S"/>
                  <bond atomRefs2="a28 a53" order="S"/>
                  <bond atomRefs2="a29 a30" order="S"/>
                  <bond atomRefs2="a29 a54" order="S"/>
               </bondArray>
               <formula concise="C21H24N2O6S"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">408.2994999999997</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/C21H24N2O6S/c1-21(2,3)29-20(25)22-18(14-30-13-15-7-5-4-6-8-15)19(24)28-17-11-9-16(10-12-17)23(26)27/h4-12,18,22H,13-14H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,13,14,27,25,26,21,22,28,29,23,24,18,15,19,30,20,11,17,16,10,8,9,5,4,6,7,3,2,1/E:(1,2,3)(5,6)(7,8)(9,10)(11,12)(26,27)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,19.3,20.3,24.1,25.1,26.1,27.1/rA:54SOOO1O1O1O1NNCCCCCCC3C3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s6s7;s2;s8;s10;s10;s10;s1s11;s2s4s8;s3s5s11;s1;s18;s3;s19;s19;s20;s20;s21;s22;s25s26;s23;s24;s9s28s29;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s8;s18;s18;s21;s22;s23;s24;s25;s26;s27;s28;s29;/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-7237.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=000294896.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">000294896</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="54">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="54">32 16 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 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="54">31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="54">0 0 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 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="54">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="55">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="55">1 1 2 2 3 3 4 5 6 7 8 8 8 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 18 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 26 27 28 28 29 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="55">15 18 10 16 17 20 16 17 9 9 11 16 43 30 12 13 14 15 17 31 32 33 34 35 36 37 38 39 40 41 42 19 44 45 21 22 23 24 25 46 26 47 28 48 29 49 27 50 27 51 52 30 53 30 54</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="55">1.8125 1.8258 1.5066 1.3623 1.4035 1.3848 1.2162 1.1975 1.2216 1.2213 1.4665 1.401 1.0195 1.4707 1.5188 1.5242 1.5191 1.5308 1.5472 1.1355 1.0967 1.0955 1.103 1.0978 1.0981 1.0955 1.103 1.0955 1.0963 1.1035 1.111 1.4943 1.1072 1.1062 1.4046 1.4037 1.4102 1.401 1.3964 1.0936 1.3976 1.0886 1.3878 1.0888 1.3917 1.0951 1.399 1.0893 1.3983 1.0891 1.0886 1.4093 1.0967 1.4066 1.0969</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="55">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="93">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="93">15 10 17 11 11 16 6 6 7 2 2 2 12 12 13 8 8 8 15 15 17 10 10 10 32 32 33 10 10 10 35 35 36 10 10 10 38 38 39 1 1 1 11 11 41 2 2 4 3 3 5 1 1 1 19 19 44 18 18 21 3 3 23 19 19 25 19 19 26 20 20 28 20 20 29 21 21 27 22 22 27 25 25 26 23 23 30 24 24 30 9 9 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="93">1 2 3 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="93">18 16 20 16 43 43 7 30 30 12 13 14 13 14 14 15 17 31 17 31 31 32 33 34 33 34 34 35 36 37 36 37 37 38 39 40 39 40 40 11 41 42 41 42 42 4 8 8 5 11 11 19 44 45 44 45 45 21 22 22 23 24 24 25 46 46 26 47 47 28 48 48 29 49 49 27 50 50 27 51 51 26 52 52 30 53 53 30 54 54 28 29 29</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="93">103.9679 119.9324 123.9523 120.1588 118.5835 121.2209 124.5479 117.6973 117.7548 107.9946 99.3321 108.0026 113.3873 113.488 113.3864 112.4922 110.0071 108.9738 107.803 110.5536 106.8533 111.8857 111.6123 111.4061 107.6441 106.85 107.1742 111.5157 111.4598 111.159 106.6468 107.9478 107.9014 111.3175 111.5539 111.8885 107.1751 106.956 107.6918 105.6728 113.5082 107.1849 112.1318 112.4317 105.9371 127.0709 108.0044 124.9222 123.6305 107.7134 128.4039 103.6422 111.2111 110.3795 111.9864 112.7446 106.9472 119.9482 120.2777 119.7737 112.5628 124.804 122.5999 119.9579 120.0584 119.9827 119.9335 120.2742 119.7919 118.4917 119.9188 121.5891 118.3963 120.8887 120.7149 120.2214 119.8206 119.9579 120.2273 119.8062 119.9665 119.8856 120.0498 120.0646 119.5615 120.9316 119.5069 119.7402 120.6511 119.6086 119.3007 119.489 121.2103</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="93">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="125">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="125">18 18 18 15 15 15 16 16 16 10 10 20 20 17 17 16 16 16 43 43 43 11 11 43 43 6 6 7 7 2 2 2 13 13 13 14 14 14 2 2 2 12 12 12 14 14 14 2 2 2 12 12 12 13 13 13 8 8 8 17 17 17 31 31 31 8 8 15 15 31 31 1 1 44 44 45 45 18 18 22 22 18 18 21 21 3 3 24 24 3 3 23 23 19 19 46 46 19 19 47 47 20 20 48 48 20 20 49 49 21 21 50 50 22 22 51 51 23 23 53 53 24 24 54 54</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="125">1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 18 18 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 28 28 28 28 29 29 29 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="125">15 15 15 18 18 18 10 10 10 16 16 17 17 20 20 11 11 11 11 11 11 16 16 16 16 30 30 30 30 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 19 19 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 28 28 28 28 29 29 29 29 27 27 27 27 27 27 27 27 30 30 30 30 30 30 30 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="125">11 41 42 19 44 45 12 13 14 4 8 5 11 23 24 15 17 31 15 17 31 2 4 2 4 28 29 28 29 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 37 38 39 40 38 39 40 38 39 40 1 41 42 1 41 42 1 41 42 3 5 3 5 3 5 21 22 21 22 21 22 25 46 25 46 26 47 26 47 28 48 28 48 29 49 29 49 27 50 27 50 27 51 27 51 30 53 30 53 30 54 30 54 26 52 26 52 25 52 25 52 9 29 9 29 9 28 9 28</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="125">84.8945 -38.3866 -154.9989 -163.4067 -42.9128 75.6241 61.1265 179.5727 -61.9791 1.2337 -179.3224 10.5881 -174.7526 -167.8684 14.1933 117.2398 -122.566 -5.7288 -64.9405 55.2536 172.0908 178.6384 -1.9028 0.8773 -179.6639 -0.0242 179.9106 179.9596 -0.1056 52.5965 173.2931 -66.9417 -56.4437 64.2528 -175.9819 172.297 -67.0065 52.7588 59.5326 -59.5347 -179.9525 173.8734 54.8062 -65.6117 -54.8171 -173.8844 65.6978 66.7017 -173.6315 -52.9127 -52.9942 66.6726 -172.6086 175.746 -64.5872 56.1317 139.3486 -96.5023 22.7452 17.8894 142.0385 -98.714 -98.573 25.5761 144.8236 -49.0847 125.2398 73.9078 -111.7678 -167.239 7.0855 86.8569 -92.9407 -33.1102 147.0922 -153.7821 26.4203 179.9101 -0.4446 -0.2912 179.354 -179.9662 0.2717 0.2358 -179.5262 -177.9111 1.8567 0.0794 179.8473 177.6639 -2.2144 -0.0761 -179.9543 0.1451 -179.7726 -179.5003 0.5819 -0.0342 -179.9586 179.729 -0.1953 -0.1015 179.9654 -179.8653 0.2016 0.0955 -179.8235 179.9739 0.055 0.0571 179.9916 179.9747 -0.0908 -0.1128 179.9528 179.8114 -0.123 -179.9402 0.1261 -0.0061 -179.9398 179.9435 -0.123 -0.1368 179.7967</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="125">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-06</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">283</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">324</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">54</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</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= 27028 NPrTT= 137204 LenC2= 20725 LenP2D= 61060.</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= 356 RedAO= T EigKep= 5.11D-04 NBF= 356</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 356 1.00D-06 EigRej= -1.00D+00 NBFU= 356</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 31 out of a maximum of 283</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
                            size="156">0.00156 0.00363 0.00407 0.00447 0.00512 0.00514 0.00590 0.00757 0.00774 0.00822 0.01071 0.01296 0.01561 0.01637 0.01668 0.01749 0.01985 0.02011 0.02045 0.02065 0.02074 0.02089 0.02106 0.02110 0.02111 0.02116 0.02117 0.02129 0.02130 0.02150 0.02155 0.02236 0.02579 0.02992 0.03651 0.04180 0.04893 0.05105 0.05345 0.05601 0.05644 0.05647 0.05676 0.05735 0.05843 0.05877 0.06405 0.06513 0.06565 0.07062 0.07243 0.08200 0.10155 0.11307 0.11349 0.13213 0.13792 0.15322 0.15815 0.15946 0.15984 0.15995 0.15999 0.16000 0.16000 0.16000 0.16001 0.16001 0.16002 0.16004 0.16006 0.16014 0.16027 0.16032 0.16063 0.16203 0.16805 0.17033 0.18846 0.19259 0.20332 0.21894 0.21903 0.22001 0.22056 0.22671 0.22927 0.23517 0.23644 0.24125 0.24406 0.24915 0.24968 0.24996 0.25035 0.25061 0.25104 0.25343 0.25607 0.26535 0.28281 0.28492 0.28685 0.29755 0.30252 0.30549 0.30699 0.31161 0.32529 0.32777 0.33028 0.33136 0.33308 0.33367 0.33564 0.33872 0.33924 0.34013 0.34039 0.34064 0.34080 0.34170 0.34194 0.34205 0.34316 0.34421 0.34897 0.34915 0.34933 0.34980 0.34981 0.35174 0.36117 0.37432 0.40102 0.40846 0.41565 0.41706 0.41970 0.44156 0.44344 0.44442 0.45067 0.45286 0.45578 0.45759 0.45926 0.46284 0.46978 0.48035 0.49716 0.53196 0.79211 0.94749 0.96611 1.04945</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-7.99334353D-09.</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">0.00243295 0.00000242 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000088 0.00000001 0.00000001</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="273">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125</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">0.000023 0.000003 0.011331 0.002433</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 NO YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-3.488978e-08</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed on the basis of negligible forces.</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="55">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="55">1 1 2 2 3 3 4 5 6 7 8 8 8 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 18 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 26 27 28 28 29 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="55">15 18 10 16 17 20 16 17 9 9 11 16 43 30 12 13 14 15 17 31 32 33 34 35 36 37 38 39 40 41 42 19 44 45 21 22 23 24 25 46 26 47 28 48 29 49 27 50 27 51 52 30 53 30 54</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="55">1.8934 1.9263 1.5285 1.3942 1.4264 1.423 1.2599 1.2398 1.292 1.2914 1.4625 1.3896 1.0212 1.4824 1.5413 1.5379 1.5413 1.5528 1.5354 1.1028 1.1044 1.1053 1.1013 1.1036 1.1036 1.1045 1.1013 1.1053 1.1045 1.1022 1.103 1.5094 1.101 1.1017 1.4203 1.4183 1.4111 1.4138 1.412 1.0971 1.4131 1.0968 1.407 1.0934 1.4065 1.0932 1.4153 1.0958 1.4141 1.0957 1.0958 1.4126 1.0927 1.4132 1.0928</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="55">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="93">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="93">15 10 17 11 11 16 6 6 7 2 2 2 12 12 13 8 8 8 15 15 17 10 10 10 32 32 33 10 10 10 35 35 36 10 10 10 38 38 39 1 1 1 11 11 41 2 2 4 3 3 5 1 1 1 19 19 44 18 18 21 3 3 23 19 19 25 19 19 26 20 20 28 20 20 29 21 21 27 22 22 27 25 25 26 23 23 30 24 24 30 9 9 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="93">1 2 3 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="93">18 16 20 16 43 43 7 30 30 12 13 14 13 14 14 15 17 31 17 31 31 32 33 34 33 34 34 35 36 37 36 37 37 38 39 40 39 40 40 11 41 42 41 42 42 4 8 8 5 11 11 19 44 45 44 45 45 21 22 22 23 24 24 25 46 46 26 47 47 28 48 48 29 49 49 27 50 50 27 51 51 26 52 52 30 53 53 30 54 54 28 29 29</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="93">100.8992 120.259 120.7385 121.4421 119.6838 118.8702 124.0608 117.9465 117.9926 109.1869 101.7373 109.2348 111.6893 112.7101 111.6798 111.707 111.2086 106.4938 110.0309 110.2179 107.0194 110.5024 109.3392 111.0427 108.1321 109.0878 108.669 110.6815 110.6642 109.8204 108.4981 108.5642 108.5515 111.0367 109.3524 110.4745 108.6713 109.1201 108.1183 113.3077 110.0109 103.7856 109.9171 110.2862 109.3387 127.2143 108.403 124.3822 124.0326 108.6709 127.2736 108.9219 106.9397 106.9423 110.9693 112.6085 110.2088 120.0774 120.83 119.0915 116.6802 121.0941 122.0902 120.3935 119.3277 120.2781 120.525 119.5256 119.9494 119.2147 119.5513 121.2341 118.7591 120.259 120.9768 120.1707 119.8425 119.9864 120.066 119.8939 120.0399 119.7525 120.1316 120.1157 118.6862 121.7613 119.5523 119.0931 121.4275 119.4781 118.8369 119.0069 122.1556</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="93">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="124">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="124">18 18 18 15 15 15 16 16 16 10 10 20 20 17 17 16 16 16 43 43 43 11 11 43 43 6 6 7 7 2 2 2 13 13 13 14 14 14 2 2 2 12 12 12 14 14 14 2 2 2 12 12 12 13 13 13 8 8 8 17 17 17 31 31 31 8 8 15 15 31 31 1 1 44 44 45 45 18 18 22 22 18 18 21 21 3 3 24 24 3 3 23 23 19 19 46 46 19 19 47 47 20 20 48 48 20 20 49 49 21 21 50 50 22 22 51 51 23 23 53 53 24 24 54</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="124">1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 18 18 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 28 28 28 28 29 29 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="124">15 15 15 18 18 18 10 10 10 16 16 17 17 20 20 11 11 11 11 11 11 16 16 16 16 30 30 30 30 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 19 19 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 28 28 28 28 29 29 29 29 27 27 27 27 27 27 27 27 30 30 30 30 30 30 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="124">11 41 42 19 44 45 12 13 14 4 8 5 11 23 24 15 17 31 15 17 31 2 4 2 4 28 29 28 29 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 37 38 39 40 38 39 40 38 39 40 1 41 42 1 41 42 1 41 42 3 5 3 5 3 5 21 22 21 22 21 22 25 46 25 46 26 47 26 47 28 48 28 48 29 49 29 49 27 50 27 50 27 51 27 51 30 53 30 53 30 54 30 54 26 52 26 52 25 52 25 52 9 29 9 29 9 28 9</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="124">60.7929 -62.6883 -179.5755 -166.1858 -46.1936 71.8587 61.5873 179.7492 -62.0794 0.6289 -179.6177 12.4502 -169.1816 -135.379 48.7661 110.7649 -125.8727 -9.6198 -69.9551 53.4072 169.6601 179.0533 -1.1847 -0.2324 179.5297 -0.38 179.3446 179.6788 -0.5966 55.0957 174.0007 -66.0982 -56.6324 62.2726 -177.8264 176.681 -64.4139 55.4871 60.145 -60.1744 -180.0013 176.4968 56.1773 -63.6496 -56.2582 -176.5776 63.5955 66.4497 -173.6415 -54.7621 -55.1085 64.8003 -176.3203 178.2 -61.8913 56.9881 164.5169 -71.9505 48.6762 40.4899 164.0226 -75.3508 -77.3023 46.2303 166.857 -54.7435 123.5572 69.572 -112.1273 -170.6732 7.6275 87.6401 -91.9857 -29.8267 150.5475 -153.9057 26.4684 -179.9471 0.3761 -0.3148 -179.9916 179.8595 -0.1665 0.23 -179.796 -175.9642 4.0138 -0.154 179.824 175.9538 -3.2395 0.3259 -178.8673 0.2276 -179.5243 179.9014 0.1495 -0.0575 179.7907 179.9686 -0.1832 -0.1473 -179.996 179.8751 0.0264 -0.1911 -179.7754 178.9962 -0.5881 -0.0514 -179.9054 179.7001 -0.1539 -0.0334 179.8206 -179.8814 -0.0275 179.9964 0.2809 -0.1515 -179.867 -179.824 -0.1089 -0.2315</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="124">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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>
               </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="2.249356"
                                 y3="-1.757619"
                                 z3="0.355172">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="2.208241"
                                 y3="4.344995"
                                 z3="0.57117">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="0.159564"
                                 y3="0.211892"
                                 z3="0.93613">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="2.913816"
                                 y3="3.332967"
                                 z3="-1.380804">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="0.12317"
                                 y3="-0.241956"
                                 z3="-1.312943">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-4.996998"
                                 y3="-1.684108"
                                 z3="3.896035">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-5.187656"
                                 y3="-2.890001"
                                 z3="2.111279">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="2.014521"
                                 y3="2.125315"
                                 z3="0.387136">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="-4.612013"
                                 y3="-2.061842"
                                 z3="2.799936">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.548465"
                                 y3="5.743849"
                                 z3="0.126959">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.108151"
                                 y3="0.828775"
                                 z3="-0.291692">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.712052"
                                 y3="6.06301"
                                 z3="-1.099969">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.114908"
                                 y3="6.510511"
                                 z3="1.370905">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="4.044849"
                                 y3="5.804669"
                                 z3="-0.12782">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.05911"
                                 y3="-0.137299"
                                 z3="0.419497">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.430771"
                                 y3="3.293132"
                                 z3="-0.26537">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="0.713772"
                                 y3="0.161116"
                                 z3="-0.352364">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="2.733265"
                                 y3="-2.427809"
                                 z3="-1.272769">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="1.759176"
                                 y3="-3.537902"
                                 z3="-1.500606">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-1.040216"
                                 y3="-0.384473"
                                 z3="1.286028">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="0.515021"
                                 y3="-3.268279"
                                 z3="-2.094189">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="2.080085"
                                 y3="-4.850377"
                                 z3="-1.119897">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-1.505817"
                                 y3="0.036705"
                                 z3="2.548725">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-1.715218"
                                 y3="-1.337436"
                                 z3="0.512009">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-0.394619"
                                 y3="-4.305761"
                                 z3="-2.308901">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="1.163949"
                                 y3="-5.883244"
                                 z3="-1.337007">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-0.07254"
                                 y3="-5.613989"
                                 z3="-1.931897">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-2.67861"
                                 y3="-0.518617"
                                 z3="3.040852">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-2.890286"
                                 y3="-1.887335"
                                 z3="1.015762">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="-3.369073"
                                 y3="-1.478068"
                                 z3="2.273482">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="2.43961"
                                 y3="0.996885"
                                 z3="-1.364609">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="0.644677"
                                 y3="5.880709"
                                 z3="-0.925825">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="1.824891"
                                 y3="7.109332"
                                 z3="-1.404195">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="2.006505"
                                 y3="5.439863"
                                 z3="-1.961147">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="2.665954"
                                 y3="6.17898"
                                 z3="2.260617">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="1.04899"
                                 y3="6.357518"
                                 z3="1.585931">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="2.283209"
                                 y3="7.586345"
                                 z3="1.251023">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="4.330602"
                                 y3="5.17864"
                                 z3="-0.989795">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="4.374696"
                                 y3="6.826235"
                                 z3="-0.346454">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="4.620924"
                                 y3="5.445621"
                                 z3="0.733031">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="4.06825"
                                 y3="-0.131485"
                                 z3="-0.027073">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="3.198573"
                                 y3="0.117628"
                                 z3="1.49183">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="1.611379"
                                 y3="2.157932"
                                 z3="1.322947">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="2.669469"
                                 y3="-1.65218"
                                 z3="-2.060324">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="3.782444"
                                 y3="-2.777609"
                                 z3="-1.248934">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="0.255961"
                                 y3="-2.245838"
                                 z3="-2.382923">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="3.038848"
                                 y3="-5.067248"
                                 z3="-0.652205">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-0.944825"
                                 y3="0.778769"
                                 z3="3.114569">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-1.327791"
                                 y3="-1.644766"
                                 z3="-0.465118">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-1.357325"
                                 y3="-4.094751"
                                 z3="-2.772778">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="1.414798"
                                 y3="-6.900636"
                                 z3="-1.040211">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-0.783831"
                                 y3="-6.420641"
                                 z3="-2.100464">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="-3.076591"
                                 y3="-0.220614"
                                 z3="4.018322">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="-3.447013"
                                 y3="-2.638507"
                                 z3="0.442136">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a8 a43" order="S"/>
                           <bond atomRefs2="a9 a30" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a31" order="S"/>
                           <bond atomRefs2="a12 a34" order="S"/>
                           <bond atomRefs2="a12 a32" order="S"/>
                           <bond atomRefs2="a12 a33" order="S"/>
                           <bond atomRefs2="a13 a36" order="S"/>
                           <bond atomRefs2="a13 a35" order="S"/>
                           <bond atomRefs2="a13 a37" order="S"/>
                           <bond atomRefs2="a14 a38" order="S"/>
                           <bond atomRefs2="a14 a40" order="S"/>
                           <bond atomRefs2="a14 a39" order="S"/>
                           <bond atomRefs2="a15 a42" order="S"/>
                           <bond atomRefs2="a15 a41" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a44" order="S"/>
                           <bond atomRefs2="a18 a45" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a22" order="S"/>
                           <bond atomRefs2="a20 a23" order="S"/>
                           <bond atomRefs2="a20 a24" order="S"/>
                           <bond atomRefs2="a21 a25" order="S"/>
                           <bond atomRefs2="a21 a46" order="S"/>
                           <bond atomRefs2="a22 a26" order="S"/>
                           <bond atomRefs2="a22 a47" order="S"/>
                           <bond atomRefs2="a23 a28" order="S"/>
                           <bond atomRefs2="a23 a48" order="S"/>
                           <bond atomRefs2="a24 a29" order="S"/>
                           <bond atomRefs2="a24 a49" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a25 a50" order="S"/>
                           <bond atomRefs2="a26 a27" order="S"/>
                           <bond atomRefs2="a26 a51" order="S"/>
                           <bond atomRefs2="a27 a52" order="S"/>
                           <bond atomRefs2="a28 a30" order="S"/>
                           <bond atomRefs2="a28 a53" order="S"/>
                           <bond atomRefs2="a29 a30" order="S"/>
                           <bond atomRefs2="a29 a54" order="S"/>
                        </bondArray>
                        <formula concise="C21H24N2O6S"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">408.2994999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C21H24N2O6S/c1-21(2,3)29-20(25)22-18(14-30-13-15-7-5-4-6-8-15)19(24)28-17-11-9-16(10-12-17)23(26)27/h4-12,18,22H,13-14H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,13,14,27,25,26,21,22,28,29,23,24,18,15,19,30,20,11,17,16,10,8,9,5,4,6,7,3,2,1/E:(1,2,3)(5,6)(7,8)(9,10)(11,12)(26,27)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,19.3,20.3,24.1,25.1,26.1,27.1/rA:54SOOO1O1O1O1NNCCCCCCC3C3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s6s7;s2;s8;s10;s10;s10;s1s11;s2s4s8;s3s5s11;s1;s18;s3;s19;s19;s20;s20;s21;s22;s25s26;s23;s24;s9s28s29;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s8;s18;s18;s21;s22;s23;s24;s25;s26;s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1607645 0.0810449 0.0581533</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="109">-18.78592 -18.75107 -14.21765 -14.03500 -10.05687 -10.05017 -9.99876 -9.97760 -9.97696 -9.96681 -9.94396 -9.93859 -9.93821 -9.93720 -9.93399 -9.92888 -9.92300 -9.90955 -9.90850 -9.90793 -9.90751 -9.90492 -9.89024 -9.88665 -9.88588 -7.69940 -5.72264 -5.71688 -5.70843 -1.16830 -1.06068 -1.02925 -0.99725 -0.98980 -0.94846 -0.86787 -0.82403 -0.80056 -0.77826 -0.75244 -0.74693 -0.72294 -0.71584 -0.68486 -0.68237 -0.65971 -0.63715 -0.63431 -0.62675 -0.59771 -0.58351 -0.57534 -0.56243 -0.55580 -0.53820 -0.53233 -0.52718 -0.49901 -0.49361 -0.48682 -0.47368 -0.46772 -0.46105 -0.45462 -0.44390 -0.43995 -0.43102 -0.42854 -0.42343 -0.42012 -0.41819 -0.41346 -0.40935 -0.40660 -0.40021 -0.39758 -0.39576 -0.39021 -0.38224 -0.37135 -0.36842 -0.36462 -0.36360 -0.35424 -0.34917 -0.34691 -0.34597 -0.33393 -0.32685 -0.32447 -0.32165 -0.31545 -0.31265 -0.30829 -0.30299 -0.30143 -0.29343 -0.27323 -0.26674 -0.25900 -0.25749 -0.25657 -0.24126 -0.23800 -0.23523 -0.23506 -0.23031 -0.22426 -0.20839</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="242">-0.11992 -0.06725 -0.06285 -0.04982 -0.04039 -0.02834 -0.00565 0.00372 0.03305 0.04886 0.05358 0.06381 0.06867 0.08213 0.08522 0.08670 0.09522 0.09835 0.10376 0.10444 0.11107 0.11601 0.11715 0.12130 0.12470 0.12885 0.13080 0.13804 0.14111 0.14552 0.15287 0.15470 0.15527 0.15651 0.15809 0.16767 0.17122 0.17151 0.17747 0.18125 0.18597 0.19108 0.19313 0.19805 0.20243 0.20376 0.20460 0.21422 0.22288 0.22804 0.23183 0.23518 0.24246 0.24692 0.25130 0.25500 0.26013 0.26342 0.26752 0.26935 0.27350 0.27536 0.27646 0.28401 0.28613 0.28839 0.29975 0.30171 0.30928 0.31086 0.31619 0.31742 0.32044 0.32394 0.32914 0.33625 0.33942 0.34470 0.34700 0.35063 0.35376 0.36214 0.36342 0.36943 0.37417 0.37655 0.38207 0.38317 0.38474 0.38819 0.39083 0.39322 0.39708 0.39906 0.40640 0.41465 0.41845 0.42368 0.42939 0.43478 0.44054 0.44506 0.45295 0.45675 0.46244 0.46799 0.48034 0.48612 0.49760 0.50559 0.50995 0.52363 0.52593 0.53237 0.54165 0.54471 0.55310 0.55886 0.56304 0.58461 0.59189 0.60142 0.60668 0.61175 0.61498 0.62653 0.62846 0.63909 0.64764 0.65334 0.66885 0.66987 0.67766 0.68286 0.69302 0.69837 0.70528 0.72633 0.72869 0.73735 0.74634 0.75965 0.78681 0.79687 0.81097 0.82293 0.82761 0.84080 0.84272 0.86092 0.86726 0.86965 0.89103 0.89815 0.90009 0.90595 0.91125 0.92086 0.92394 0.93411 0.94575 0.94791 0.95750 0.96997 0.97657 0.98173 0.99789 1.00021 1.01888 1.03013 1.03918 1.04369 1.05759 1.06748 1.07039 1.07669 1.08467 1.10527 1.11456 1.11696 1.13066 1.14054 1.14799 1.16870 1.17543 1.19095 1.19706 1.21886 1.24544 1.25734 1.26268 1.26810 1.29287 1.30274 1.32200 1.34768 1.36256 1.38113 1.42162 1.47157 1.51357 1.53772 1.56930 1.66608 1.76612 1.79628 1.80528 1.81258 5.16470 5.22799 5.29298 7.50266 22.24962 22.30730 22.37607 22.42903 22.48544 22.51353 22.52686 22.55033 22.55110 22.55623 22.60707 22.61146 22.62538 22.63675 22.63728 22.64785 22.66583 22.68376 22.69819 22.76701 22.79296 31.34259 31.48955 41.47252 41.53621 41.54700 41.55929 41.56500 41.60022 191.76594</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="356">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356</array>
                     <array dataType="xsd:string"
                            delimiter="|"
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                        <scalar dataType="xsd:string" dictRef="x:label">25  C  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">38  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">42  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">43  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">44  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">45  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">46  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">47  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">48  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">49  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">50  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">51  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">52  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">53  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">54  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                     </list>
                  </module>
                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
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                     <scalar dataType="xsd:double" dictRef="x:dipole">6.4940</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-201.2898 -163.4859 -193.3224</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-10.7656 20.4254 15.9736</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-15.2571 22.5468 -7.2897 -10.7656 20.4254 15.9736</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-15.5084 161.5895 -125.5742 0.3135 99.9731 -140.7277 -35.4957 64.3649 -60.2805 -38.1534</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-8325.6715 -11807.9075 -3233.1150 -2478.7220 1952.5677 -1676.9806 -330.4863 1596.6579 -349.6966 -3532.5092 -2147.6902 -2916.2626 203.0270 641.6671 -753.9012</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
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                           </atom>
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                                 <scalar dataType="xsd:integer">0</scalar>
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           <atom elementType="O"
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                                 x3="2.900649"
                                 y3="2.987269"
                                 z3="-1.332915">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                                 z3="-0.873705">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="O"
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                                 y3="-1.185247"
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
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                           <atom elementType="O"
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                                 y3="5.978694"
                                 z3="-1.339392">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
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                                 y3="5.473637"
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                                 y3="-0.202496"
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                                 y3="3.148326"
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                                 z3="0.076955">
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                                 y3="-2.167547"
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                                 <scalar dataType="xsd:integer">0</scalar>
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                                 id="a19"
                                 x3="1.904618"
                                 y3="-3.462978"
                                 z3="-1.85553">
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                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-1.476178"
                                 y3="-0.203959"
                                 z3="1.785019">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
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                                 id="a21"
                                 x3="0.538783"
                                 y3="-3.514144"
                                 z3="-2.241635">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="2.687294"
                                 y3="-4.643346"
                                 z3="-1.931171">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-2.360598"
                                 y3="0.590832"
                                 z3="2.544838">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a24"
                                 x3="-1.750704"
                                 y3="-1.558553"
                                 z3="1.487548">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a25"
                                 x3="-0.029052"
                                 y3="-4.72273"
                                 z3="-2.700686">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
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                                 id="a26"
                                 x3="2.118802"
                                 y3="-5.853371"
                                 z3="-2.388832">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                                 id="a27"
                                 x3="0.759172"
                                 y3="-5.895836"
                                 z3="-2.775063">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 x3="-3.556662"
                                 y3="0.023461"
                                 z3="3.021507">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a29"
                                 x3="-2.947648"
                                 y3="-2.126041"
                                 z3="1.960239">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="-3.833766"
                                 y3="-1.328218"
                                 z3="2.718809">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="2.006775"
                                 y3="0.807725"
                                 z3="-1.018846">
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                                 x3="1.031689"
                                 y3="6.024986"
                                 z3="-1.154591">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a33"
                                 x3="2.449591"
                                 y3="6.969825"
                                 z3="-1.700599">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a34"
                                 x3="2.32009"
                                 y3="5.232709"
                                 z3="-2.124345">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="3.059778"
                                 y3="6.336098"
                                 z3="2.021208">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a36"
                                 x3="1.47469"
                                 y3="6.689457"
                                 z3="1.265371">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="2.921225"
                                 y3="7.639561"
                                 z3="0.798148">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="4.602987"
                                 y3="4.729953"
                                 z3="-1.041891">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a39"
                                 x3="4.820234"
                                 y3="6.444591"
                                 z3="-0.565686">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a40"
                                 x3="4.885089"
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                              </property>
                           </atom>
                           <atom elementType="H"
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                                 x3="3.68357"
                                 y3="-0.007104"
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                           </atom>
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                                 id="a42"
                                 x3="2.488599"
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                                 x3="1.412699"
                                 y3="2.358348"
                                 z3="1.470702">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 x3="2.005326"
                                 y3="-1.302235"
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                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="3.591662"
                                 y3="-2.114186"
                                 z3="-1.531368">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-0.07021"
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                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-2.105386"
                                 y3="1.633545"
                                 z3="2.752735">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-1.035573"
                                 y3="-2.151983"
                                 z3="0.91184">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-1.081733"
                                 y3="-4.750124"
                                 z3="-3.003657">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="2.733879"
                                 y3="-6.758321"
                                 z3="-2.446359">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="0.318269"
                                 y3="-6.833015"
                                 z3="-3.132859">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="-4.271114"
                                 y3="0.600577"
                                 z3="3.613444">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="-3.201892"
                                 y3="-3.169655"
                                 z3="1.759005">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a8 a43" order="S"/>
                           <bond atomRefs2="a9 a30" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a11 a31" order="S"/>
                           <bond atomRefs2="a12 a33" order="S"/>
                           <bond atomRefs2="a12 a32" order="S"/>
                           <bond atomRefs2="a12 a34" order="S"/>
                           <bond atomRefs2="a13 a37" order="S"/>
                           <bond atomRefs2="a13 a35" order="S"/>
                           <bond atomRefs2="a13 a36" order="S"/>
                           <bond atomRefs2="a14 a39" order="S"/>
                           <bond atomRefs2="a14 a40" order="S"/>
                           <bond atomRefs2="a14 a38" order="S"/>
                           <bond atomRefs2="a15 a42" order="S"/>
                           <bond atomRefs2="a15 a41" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a45" order="S"/>
                           <bond atomRefs2="a18 a44" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a22" order="S"/>
                           <bond atomRefs2="a20 a24" order="S"/>
                           <bond atomRefs2="a20 a23" order="S"/>
                           <bond atomRefs2="a21 a25" order="S"/>
                           <bond atomRefs2="a21 a46" order="S"/>
                           <bond atomRefs2="a22 a26" order="S"/>
                           <bond atomRefs2="a22 a47" order="S"/>
                           <bond atomRefs2="a23 a28" order="S"/>
                           <bond atomRefs2="a23 a48" order="S"/>
                           <bond atomRefs2="a24 a29" order="S"/>
                           <bond atomRefs2="a24 a49" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a25 a50" order="S"/>
                           <bond atomRefs2="a26 a27" order="S"/>
                           <bond atomRefs2="a26 a51" order="S"/>
                           <bond atomRefs2="a27 a52" order="S"/>
                           <bond atomRefs2="a28 a30" order="S"/>
                           <bond atomRefs2="a28 a53" order="S"/>
                           <bond atomRefs2="a29 a30" order="S"/>
                           <bond atomRefs2="a29 a54" order="S"/>
                        </bondArray>
                        <formula concise="C21H24N2O6S"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">408.2994999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C21H24N2O6S/c1-21(2,3)29-20(25)22-18(14-30-13-15-7-5-4-6-8-15)19(24)28-17-11-9-16(10-12-17)23(26)27/h4-12,18,22H,13-14H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,13,14,27,25,26,21,22,28,29,23,24,18,15,19,30,20,11,17,16,10,8,9,5,4,6,7,3,2,1/E:(1,2,3)(5,6)(7,8)(9,10)(11,12)(26,27)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,19.3,20.3,24.1,25.1,26.1,27.1/rA:54SOOO1O1O1O1NNCCCCCCC3C3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s6s7;s2;s8;s10;s10;s10;s1s11;s2s4s8;s3s5s11;s1;s18;s3;s19;s19;s20;s20;s21;s22;s25s26;s23;s24;s9s28s29;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s8;s18;s18;s21;s22;s23;s24;s25;s26;s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1255337 0.0806844 0.0522998</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= 326 326 327 327 327 MxSgAt= 54 MxSgA2= 54.</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">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</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">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</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">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</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">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</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">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</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">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</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">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</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">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</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">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</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">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</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">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</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">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</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">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</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">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</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">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</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">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</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">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</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">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</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">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</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">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</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">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</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">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</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">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</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">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</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">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</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">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</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">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</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">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</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">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</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">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</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= 27028 NPrTT= 137204 LenC2= 20132 LenP2D= 58810.</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= 356 RedAO= T EigKep= 5.43D-04 NBF= 356</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 356 1.00D-06 EigRej= -1.00D+00 NBFU= 356</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= 324 324 324 324 324 MxSgAt= 54 MxSgA2= 54.</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">-1770.89153488229</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1770.24331697984</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.648217902453</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1768.61728561475</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.626031365091</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1771.40354466914</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-2.786259054397</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1771.58768697158</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.184142302440</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1771.60879411678</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.021107145194</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1771.63672511755</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.027931000775</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1771.63790644303</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001181325473</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1771.63827540225</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000368959223</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1771.63840273511</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000127332863</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1771.63841258221</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000009847101</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1771.63842031116</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000007728942</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1771.63840575361</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000014557541</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1771.63841505070</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000009297084</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1771.63841056456</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000004486134</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1771.63841659328</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006028719</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1771.63841682018</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000226893</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1771.63841682877</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000008592</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1771.63841682906</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000291</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1771.63841682940</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000340</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1771.63841682939</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000005</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">-1771.63841683</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">1.765984848460e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.026788835379e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.673255979000e+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=      403138 IEndB=      403138 NGot=   402653184 MDV=   402393779</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402393779 LenY=   402266602</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">2.30433508e+00 1.09450565e+00 -1.40733297e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="54">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="54">16 8 8 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 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">0.002960095 -0.028526226 0.032632915</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005916707 0.004639262 0.015148966</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008287880 0.014318379 0.010576460</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.024491090 -0.002064693 -0.058526777</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.034495967 -0.014135783 -0.067535993</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.028570844 0.031212398 0.086839889</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.043829027 -0.065230150 -0.056076996</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006634672 -0.001820455 -0.015973515</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.057309783 0.027077490 -0.024299192</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003347259 -0.004204667 0.007816371</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000896533 0.019210425 -0.013309739</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003910033 0.000331345 -0.014306739</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001130616 0.008581180 0.004304805</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012334269 -0.001189159 -0.007678244</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.016387041 0.016096698 0.009109327</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.023256589 -0.021129020 0.049219912</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.035732842 0.020495893 0.042490705</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.014427907 -0.000503807 -0.020660546</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006488995 -0.001813013 -0.009358742</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000091490 0.005476434 0.007952142</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003233368 0.008153985 -0.003434944</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004220814 -0.000797545 0.002121472</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000965805 -0.001216811 -0.002877856</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004967449 -0.005658076 -0.013002979</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009352822 0.001746865 -0.003973756</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002052021 -0.010512993 0.003500947</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006913698 -0.008125866 -0.001548185</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011563730 0.000005125 0.013429606</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012755558 -0.008987558 0.000498022</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011266212 0.005007936 -0.005566538</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006525991 0.001225404 0.018639314</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004782955 0.000057186 0.004136562</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001714546 0.006813925 0.000779984</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001802821 0.000310927 0.001170856</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004224733 -0.002111682 0.001475996</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004111830 -0.001128597 -0.002126789</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001409937 0.006148172 -0.001677949</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001930933 0.000776679 -0.000328568</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000322796 0.007033626 -0.000086819</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000631381 -0.000611579 0.006515884</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001337352 -0.002570406 -0.001283670</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004329248 -0.000307174 -0.004998610</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000665364 0.002589736 -0.000247170</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003409609 0.000022476 0.003053190</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002145279 -0.000735196 0.002175174</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001295248 0.000792260 -0.000460335</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005073681 -0.000040752 0.001895631</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001982473 0.001661279 0.000584126</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002572880 0.000914735 0.005255371</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003980511 0.000740479 -0.002236518</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000952694 -0.004361526 0.001090176</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003057769 -0.003752492 -0.000794516</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000146047 -0.001402453 -0.002085022</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000785437 0.001497383 0.002042905</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.086839889</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.017214531</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">-1771.68500521385</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1771.68501075931</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005545460</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1771.68501071950</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000039809</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1771.68501077072</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000051223</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1771.68501077474</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004020</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1771.68501077838</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003640</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1771.68501077925</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000871</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1771.68501077927</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000018</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">-1771.68501078</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">8</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.764100009314e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.004194432422e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.561357490339e+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=      403138 IEndB=      403138 NGot=   402653184 MDV=   402393779</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402393779 LenY=   402266602</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="356">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356</array>
                     <array dataType="xsd:string" dictRef="x:label" size="356">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="356">-88.092748 -18.846752 -18.803535 -18.803391 -18.802826 -18.799759 -18.754381 -14.214691 -14.047101 -10.066493 -10.056802 -10.008715 -9.985172 -9.983676 -9.982536 -9.950686 -9.949035 -9.949014 -9.947857 -9.944387 -9.939341 -9.926090 -9.912677 -9.912259 -9.911940 -9.911312 -9.909961 -9.896608 -9.891767 -9.891046 -7.693182 -5.716650 -5.711914 -5.702140 -1.112745 -1.047080 -1.011088 -0.978498 -0.957387 -0.933240 -0.874800 -0.828298 -0.786846 -0.764611 -0.750114 -0.740494 -0.721632 -0.716273 -0.681598 -0.679563 -0.657569 -0.633900 -0.631776 -0.627318 -0.600985 -0.590110 -0.576785 -0.565120 -0.552110 -0.544461 -0.531805 -0.526907 -0.499205 -0.490540 -0.472958 -0.472106 -0.465715 -0.457556 -0.449070 -0.446386 -0.439910 -0.431183 -0.429129 -0.424288 -0.418818 -0.416380 -0.415066 -0.413810 -0.406555 -0.397101 -0.393682 -0.391853 -0.385765 -0.379056 -0.371754 -0.368896 -0.367695 -0.361565 -0.354944 -0.351322 -0.351064 -0.348578 -0.342608 -0.329442 -0.323946 -0.314953 -0.314616 -0.312493 -0.307806 -0.303446 -0.300316 -0.294178 -0.275417 -0.271660 -0.263767 -0.260153 -0.255918 -0.253815 -0.241556 -0.236093 -0.233739 -0.232011 -0.225994 -0.206368 -0.142371 -0.088984 -0.075101 -0.056136 -0.050802 -0.043254 -0.023275 -0.006113 0.016326 0.034247 0.041042 0.049914 0.064019 0.066078 0.075643 0.082960 0.085581 0.089943 0.098595 0.102439 0.105548 0.110195 0.113947 0.115742 0.117804 0.121074 0.128307 0.130166 0.133104 0.136615 0.137585 0.142175 0.145313 0.152124 0.152531 0.154256 0.157493 0.162488 0.164951 0.167056 0.172137 0.177720 0.183315 0.186893 0.192461 0.195971 0.196660 0.202348 0.207920 0.214844 0.220303 0.230413 0.233877 0.234129 0.240409 0.250276 0.255154 0.257456 0.259313 0.260919 0.270712 0.272356 0.275172 0.276635 0.281485 0.285031 0.286751 0.297764 0.302421 0.304911 0.306165 0.311310 0.316496 0.318427 0.323628 0.329422 0.333455 0.335968 0.344064 0.347887 0.351221 0.354495 0.357023 0.361763 0.364705 0.365050 0.367032 0.369304 0.370653 0.373802 0.376755 0.382972 0.384594 0.391249 0.395676 0.400933 0.407498 0.411721 0.413615 0.421366 0.428617 0.433487 0.439627 0.443626 0.445903 0.451662 0.460571 0.469172 0.474584 0.480377 0.488493 0.495878 0.502024 0.512136 0.517723 0.522253 0.531343 0.533356 0.545681 0.563611 0.584298 0.585292 0.595906 0.600874 0.602210 0.607923 0.615417 0.617881 0.627622 0.638875 0.649969 0.657887 0.659818 0.668910 0.675826 0.679278 0.696027 0.707280 0.708487 0.717084 0.733512 0.735948 0.739232 0.765377 0.791507 0.800167 0.814686 0.816173 0.826817 0.841972 0.847852 0.850854 0.862637 0.877524 0.883347 0.889652 0.902467 0.910144 0.913781 0.916248 0.928715 0.941317 0.948804 0.961182 0.969535 0.975271 0.982752 0.989622 1.005994 1.013927 1.023365 1.035699 1.039634 1.049022 1.057603 1.066166 1.078882 1.094805 1.104761 1.114858 1.129500 1.137403 1.165490 1.168600 1.170458 1.177164 1.194942 1.223152 1.225470 1.232189 1.237772 1.247873 1.260687 1.288335 1.306758 1.337190 1.343165 1.363216 1.370885 1.435885 1.488569 1.509311 1.539199 1.665496 1.719145 1.746760 1.766140 1.774869 5.157858 5.189914 5.240014 7.426604 22.239449 22.302419 22.349279 22.390830 22.480648 22.483175 22.519733 22.538601 22.547799 22.551988 22.584966 22.612072 22.618399 22.620604 22.622726 22.636524 22.656396 22.671027 22.676647 22.738344 22.772386 31.339016 31.483025 41.443384 41.513868 41.528881 41.536196 41.546840 41.553047 191.665443</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="356">121.096233 29.114740 29.116759 29.116908 29.115907 29.115923 29.117512 22.046857 22.045175 15.956890 15.959359 15.956890 15.957130 15.954721 15.962888 15.954527 15.956780 15.954321 15.954364 15.953893 15.956276 15.955853 15.955189 15.955853 15.956324 15.955984 15.954858 15.955553 15.955744 15.955738 18.393519 17.453681 17.460996 17.473548 2.496297 2.501936 2.401821 2.809699 2.818233 2.734820 2.003399 1.616088 1.493727 1.676104 1.829199 1.603007 1.642121 1.623614 1.886927 1.610440 1.973331 1.367573 1.346912 1.610085 1.708358 1.882032 1.813984 1.780088 1.430669 1.491089 1.559104 1.504042 2.303109 1.729533 1.659886 1.702242 1.028678 1.625864 1.943635 1.490274 1.960336 1.357696 1.809989 1.231535 1.312708 1.396219 1.311738 1.414304 1.735645 1.623670 1.350762 1.465213 1.350725 1.202100 1.396463 1.495289 1.491698 1.361431 1.570688 1.331304 1.232648 1.158043 1.615267 1.077582 1.200044 1.430944 1.428017 1.990127 1.511923 1.424866 1.834523 1.778771 1.901427 2.370780 1.645210 2.382464 2.308881 1.734543 2.585427 2.167799 2.239265 1.258714 1.284598 1.873812 2.460310 2.281290 1.432041 1.608332 2.012833 1.378108 2.293973 2.057931 2.088182 2.226907 2.408198 2.470286 1.415202 1.867172 1.334922 1.367974 1.921496 1.604044 1.346634 1.538364 1.723330 1.357042 1.269646 1.141683 1.394963 1.288302 1.501599 1.511754 1.624960 1.338253 1.670194 1.618458 1.793658 1.735225 1.118352 1.260008 1.438017 1.313532 0.974329 1.069795 1.483437 1.624848 1.555370 1.517086 1.637316 1.265206 1.315138 2.137717 1.803241 0.957219 1.914500 1.370199 2.073267 1.559306 1.572940 1.546760 1.613723 1.450704 1.924753 1.668574 1.433726 1.330782 1.582072 1.420513 1.449308 1.396962 1.367070 1.456688 1.629283 1.463252 1.553123 1.744132 1.458647 1.428726 1.555161 1.608970 1.594831 1.575099 1.732158 2.050570 2.025124 1.867574 1.751528 1.704644 1.145917 1.842643 2.248135 2.214861 2.067222 2.158268 1.870332 2.359578 1.998562 1.877539 2.258733 1.863634 1.778712 1.860054 1.842435 1.988313 2.062497 2.041482 2.057731 2.056359 2.100914 2.244533 1.898671 2.134643 2.126923 2.678219 2.277086 2.473336 1.926074 2.349772 1.930816 2.018195 2.213065 2.607152 2.308678 2.658147 3.315039 2.118567 2.654630 2.526152 2.247232 2.364148 2.563670 2.059349 2.345701 2.273341 2.426711 2.159215 2.376846 2.556282 2.415367 2.267859 2.511191 2.479827 2.687868 2.503017 2.386949 2.567595 2.535660 2.474650 2.749047 2.562268 2.364206 2.698345 2.718694 2.899728 2.720964 2.760866 2.717085 2.735675 2.803758 2.725399 2.820981 2.900231 2.884075 2.961278 2.836754 3.068449 2.787586 2.997162 2.955161 2.861193 2.889069 2.964243 2.922996 3.008953 3.040370 2.945818 2.846374 2.991147 2.771536 2.798739 2.792539 2.851306 2.705150 2.683807 2.612245 2.765441 2.693885 2.669544 2.620807 2.608472 2.812065 2.853445 2.773514 3.004456 2.854813 2.713833 2.783213 3.064756 2.768885 2.981126 2.976147 3.443818 3.472923 3.013783 3.059749 3.593262 4.780416 5.136355 5.208035 5.345031 5.362014 5.389083 13.887786 13.838572 13.873286 29.724385 57.407939 57.408208 57.399429 57.399947 57.413798 57.411972 57.410807 57.406610 57.406038 57.404295 57.394336 57.398611 57.398486 57.387959 57.368347 57.397601 57.386879 57.396103 57.395802 57.383744 57.380960 80.066789 80.073242 105.852020 105.845626 105.843770 105.838791 105.845680 105.838513 495.215612</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.764100009314D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT30597.500S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-04-17T03:47:22.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="356">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
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               <property>
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="54">S O O O O O O N N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H</array>
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                  <atom elementType="N"
                        id="a8"
                        x3="1.79749767"
                        y3="2.13460326"
                        z3="0.55160706"/>
                  <atom elementType="N"
                        id="a9"
                        x3="-5.09290631"
                        y3="-1.92938927"
                        z3="3.21939893"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.87345479"
                        y3="5.63176079"
                        z3="-0.04063577"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.70502851"
                        y3="0.76724626"
                        z3="0.04105251"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.11955523"
                        y3="5.97869354"
                        z3="-1.33939189"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.56167357"
                        y3="6.63473019"
                        z3="1.08276706"/>
                  <atom elementType="C"
                        id="a14"
                        x3="4.39116111"
                        y3="5.47363694"
                        z3="-0.25771996"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.62977201"
                        y3="-0.20249644"
                        z3="0.82560638"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.38708074"
                        y3="3.14832646"
                        z3="-0.19378718"/>
                  <atom elementType="C"
                        id="a17"
                        x3="0.25706611"
                        y3="0.25764466"
                        z3="0.0769553"/>
                  <atom elementType="C"
                        id="a18"
                        x3="2.50396152"
                        y3="-2.16754671"
                        z3="-1.36474622"/>
                  <atom elementType="C"
                        id="a19"
                        x3="1.90461844"
                        y3="-3.4629785"
                        z3="-1.85553032"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-1.47617845"
                        y3="-0.2039591"
                        z3="1.78501932"/>
                  <atom elementType="C"
                        id="a21"
                        x3="0.53878286"
                        y3="-3.514144"
                        z3="-2.24163516"/>
                  <atom elementType="C"
                        id="a22"
                        x3="2.68729381"
                        y3="-4.64334635"
                        z3="-1.93117136"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-2.36059809"
                        y3="0.59083209"
                        z3="2.54483833"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-1.75070368"
                        y3="-1.55855328"
                        z3="1.48754841"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-0.02905151"
                        y3="-4.72272987"
                        z3="-2.70068621"/>
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                        id="a26"
                        x3="2.11880207"
                        y3="-5.85337075"
                        z3="-2.38883205"/>
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                        id="a27"
                        x3="0.75917168"
                        y3="-5.8958358"
                        z3="-2.77506328"/>
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                        id="a28"
                        x3="-3.55666205"
                        y3="0.02346072"
                        z3="3.02150662"/>
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                        id="a29"
                        x3="-2.94764824"
                        y3="-2.12604108"
                        z3="1.96023866"/>
                  <atom elementType="C"
                        id="a30"
                        x3="-3.83376602"
                        y3="-1.32821775"
                        z3="2.7188093"/>
                  <atom elementType="H"
                        id="a31"
                        x3="2.00677494"
                        y3="0.80772517"
                        z3="-1.0188462"/>
                  <atom elementType="H"
                        id="a32"
                        x3="1.03168917"
                        y3="6.02498613"
                        z3="-1.15459119"/>
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                        id="a33"
                        x3="2.44959146"
                        y3="6.96982469"
                        z3="-1.70059906"/>
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                        id="a34"
                        x3="2.32009037"
                        y3="5.23270923"
                        z3="-2.12434454"/>
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                        id="a35"
                        x3="3.05977793"
                        y3="6.33609769"
                        z3="2.02120834"/>
                  <atom elementType="H"
                        id="a36"
                        x3="1.47469005"
                        y3="6.6894568"
                        z3="1.26537084"/>
                  <atom elementType="H"
                        id="a37"
                        x3="2.92122518"
                        y3="7.6395609"
                        z3="0.79814799"/>
                  <atom elementType="H"
                        id="a38"
                        x3="4.60298715"
                        y3="4.72995262"
                        z3="-1.04189107"/>
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                        id="a39"
                        x3="4.82023449"
                        y3="6.44459117"
                        z3="-0.56568627"/>
                  <atom elementType="H"
                        id="a40"
                        x3="4.88508884"
                        y3="5.1616699"
                        z3="0.67965873"/>
                  <atom elementType="H"
                        id="a41"
                        x3="3.6835699"
                        y3="-0.00710397"
                        z3="0.56817808"/>
                  <atom elementType="H"
                        id="a42"
                        x3="2.48859945"
                        y3="-0.07085539"
                        z3="1.91161207"/>
                  <atom elementType="H"
                        id="a43"
                        x3="1.4126988"
                        y3="2.35834847"
                        z3="1.47070228"/>
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                        id="a44"
                        x3="2.00532604"
                        y3="-1.30223537"
                        z3="-1.8281037"/>
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                        id="a45"
                        x3="3.59166237"
                        y3="-2.11418647"
                        z3="-1.53136775"/>
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                        id="a46"
                        x3="-0.07020964"
                        y3="-2.60331478"
                        z3="-2.18479494"/>
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                        id="a47"
                        x3="3.74198604"
                        y3="-4.61269956"
                        z3="-1.63157761"/>
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                        id="a48"
                        x3="-2.10538625"
                        y3="1.63354454"
                        z3="2.75273487"/>
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                        id="a49"
                        x3="-1.03557279"
                        y3="-2.15198334"
                        z3="0.91183973"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-1.08173339"
                        y3="-4.75012363"
                        z3="-3.00365679"/>
                  <atom elementType="H"
                        id="a51"
                        x3="2.73387919"
                        y3="-6.75832091"
                        z3="-2.44635909"/>
                  <atom elementType="H"
                        id="a52"
                        x3="0.318269"
                        y3="-6.83301469"
                        z3="-3.13285907"/>
                  <atom elementType="H"
                        id="a53"
                        x3="-4.27111419"
                        y3="0.60057657"
                        z3="3.61344423"/>
                  <atom elementType="H"
                        id="a54"
                        x3="-3.20189233"
                        y3="-3.16965546"
                        z3="1.75900514"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a18" order="S"/>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a2 a16" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a3 a20" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a8 a43" order="S"/>
                  <bond atomRefs2="a9 a30" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a17" order="S"/>
                  <bond atomRefs2="a11 a31" order="S"/>
                  <bond atomRefs2="a12 a33" order="S"/>
                  <bond atomRefs2="a12 a32" order="S"/>
                  <bond atomRefs2="a12 a34" order="S"/>
                  <bond atomRefs2="a13 a37" order="S"/>
                  <bond atomRefs2="a13 a35" order="S"/>
                  <bond atomRefs2="a13 a36" order="S"/>
                  <bond atomRefs2="a14 a39" order="S"/>
                  <bond atomRefs2="a14 a40" order="S"/>
                  <bond atomRefs2="a14 a38" order="S"/>
                  <bond atomRefs2="a15 a42" order="S"/>
                  <bond atomRefs2="a15 a41" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a45" order="S"/>
                  <bond atomRefs2="a18 a44" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a22" order="S"/>
                  <bond atomRefs2="a20 a24" order="S"/>
                  <bond atomRefs2="a20 a23" order="S"/>
                  <bond atomRefs2="a21 a25" order="S"/>
                  <bond atomRefs2="a21 a46" order="S"/>
                  <bond atomRefs2="a22 a26" order="S"/>
                  <bond atomRefs2="a22 a47" order="S"/>
                  <bond atomRefs2="a23 a28" order="S"/>
                  <bond atomRefs2="a23 a48" order="S"/>
                  <bond atomRefs2="a24 a29" order="S"/>
                  <bond atomRefs2="a24 a49" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a25 a50" order="S"/>
                  <bond atomRefs2="a26 a27" order="S"/>
                  <bond atomRefs2="a26 a51" order="S"/>
                  <bond atomRefs2="a27 a52" order="S"/>
                  <bond atomRefs2="a28 a30" order="S"/>
                  <bond atomRefs2="a28 a53" order="S"/>
                  <bond atomRefs2="a29 a30" order="S"/>
                  <bond atomRefs2="a29 a54" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">408.2994999999997</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C21H24N2O6S/c1-21(2,3)29-20(25)22-18(14-30-13-15-7-5-4-6-8-15)19(24)28-17-11-9-16(10-12-17)23(26)27/h4-12,18,22H,13-14H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,13,14,27,25,26,21,22,28,29,23,24,18,15,19,30,20,11,17,16,10,8,9,5,4,6,7,3,2,1/E:(1,2,3)(5,6)(7,8)(9,10)(11,12)(26,27)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,19.3,20.3,24.1,25.1,26.1,27.1/rA:54SOOO1O1O1O1NNCCCCCCC3C3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s6s7;s2;s8;s10;s10;s10;s1s11;s2s4s8;s3s5s11;s1;s18;s3;s19;s19;s20;s20;s21;s22;s25s26;s23;s24;s9s28s29;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s8;s18;s18;s21;s22;s23;s24;s25;s26;s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2080</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000294896</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">17-Apr-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">156</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C21H24N2O6S)]</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="2.21963"
                        y3="-2.02804"
                        z3="0.53532"/>
                  <atom elementType="O"
                        id="a2"
                        x3="2.30935"
                        y3="4.33359"
                        z3="0.53616"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-0.24309"
                        y3="0.3965"
                        z3="1.40557"/>
                  <atom elementType="O"
                        id="a4"
                        x3="2.90065"
                        y3="2.98727"
                        z3="-1.33292"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-0.4099"
                        y3="-0.17662"
                        z3="-0.87371"/>
                  <atom elementType="O"
                        id="a6"
                        x3="-5.88187"
                        y3="-1.18525"
                        z3="3.9216"/>
                  <atom elementType="O"
                        id="a7"
                        x3="-5.3328"
                        y3="-3.16432"
                        z3="2.92779"/>
                  <atom elementType="N"
                        id="a8"
                        x3="1.7975"
                        y3="2.1346"
                        z3="0.55161"/>
                  <atom elementType="N"
                        id="a9"
                        x3="-5.09291"
                        y3="-1.92939"
                        z3="3.2194"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.87346"
                        y3="5.63176"
                        z3="-0.04064"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.70503"
                        y3="0.76725"
                        z3="0.04105"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.11956"
                        y3="5.97869"
                        z3="-1.33939"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.56167"
                        y3="6.63473"
                        z3="1.08277"/>
                  <atom elementType="C"
                        id="a14"
                        x3="4.39116"
                        y3="5.47364"
                        z3="-0.25772"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.62977"
                        y3="-0.2025"
                        z3="0.82561"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.38708"
                        y3="3.14833"
                        z3="-0.19379"/>
                  <atom elementType="C"
                        id="a17"
                        x3="0.25707"
                        y3="0.25765"
                        z3="0.07696"/>
                  <atom elementType="C"
                        id="a18"
                        x3="2.50396"
                        y3="-2.16755"
                        z3="-1.36475"/>
                  <atom elementType="C"
                        id="a19"
                        x3="1.90462"
                        y3="-3.46298"
                        z3="-1.85553"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-1.47618"
                        y3="-0.20396"
                        z3="1.78502"/>
                  <atom elementType="C"
                        id="a21"
                        x3="0.53878"
                        y3="-3.51414"
                        z3="-2.24164"/>
                  <atom elementType="C"
                        id="a22"
                        x3="2.68729"
                        y3="-4.64335"
                        z3="-1.93117"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-2.3606"
                        y3="0.59083"
                        z3="2.54484"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-1.7507"
                        y3="-1.55855"
                        z3="1.48755"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-0.02905"
                        y3="-4.72273"
                        z3="-2.70069"/>
                  <atom elementType="C"
                        id="a26"
                        x3="2.1188"
                        y3="-5.85337"
                        z3="-2.38883"/>
                  <atom elementType="C"
                        id="a27"
                        x3="0.75917"
                        y3="-5.89584"
                        z3="-2.77506"/>
                  <atom elementType="C"
                        id="a28"
                        x3="-3.55666"
                        y3="0.02346"
                        z3="3.02151"/>
                  <atom elementType="C"
                        id="a29"
                        x3="-2.94765"
                        y3="-2.12604"
                        z3="1.96024"/>
                  <atom elementType="C"
                        id="a30"
                        x3="-3.83377"
                        y3="-1.32822"
                        z3="2.71881"/>
                  <atom elementType="H"
                        id="a31"
                        x3="2.00678"
                        y3="0.80773"
                        z3="-1.01885"/>
                  <atom elementType="H"
                        id="a32"
                        x3="1.03169"
                        y3="6.02499"
                        z3="-1.15459"/>
                  <atom elementType="H"
                        id="a33"
                        x3="2.44959"
                        y3="6.96983"
                        z3="-1.7006"/>
                  <atom elementType="H"
                        id="a34"
                        x3="2.32009"
                        y3="5.23271"
                        z3="-2.12434"/>
                  <atom elementType="H"
                        id="a35"
                        x3="3.05978"
                        y3="6.3361"
                        z3="2.02121"/>
                  <atom elementType="H"
                        id="a36"
                        x3="1.47469"
                        y3="6.68946"
                        z3="1.26537"/>
                  <atom elementType="H"
                        id="a37"
                        x3="2.92123"
                        y3="7.63956"
                        z3="0.79815"/>
                  <atom elementType="H"
                        id="a38"
                        x3="4.60299"
                        y3="4.72995"
                        z3="-1.04189"/>
                  <atom elementType="H"
                        id="a39"
                        x3="4.82023"
                        y3="6.44459"
                        z3="-0.56569"/>
                  <atom elementType="H"
                        id="a40"
                        x3="4.88509"
                        y3="5.16167"
                        z3="0.67966"/>
                  <atom elementType="H"
                        id="a41"
                        x3="3.68357"
                        y3="-0.0071"
                        z3="0.56818"/>
                  <atom elementType="H"
                        id="a42"
                        x3="2.4886"
                        y3="-0.07086"
                        z3="1.91161"/>
                  <atom elementType="H"
                        id="a43"
                        x3="1.4127"
                        y3="2.35835"
                        z3="1.4707"/>
                  <atom elementType="H"
                        id="a44"
                        x3="2.00533"
                        y3="-1.30224"
                        z3="-1.8281"/>
                  <atom elementType="H"
                        id="a45"
                        x3="3.59166"
                        y3="-2.11419"
                        z3="-1.53137"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-0.07021"
                        y3="-2.60332"
                        z3="-2.1848"/>
                  <atom elementType="H"
                        id="a47"
                        x3="3.74199"
                        y3="-4.6127"
                        z3="-1.63158"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-2.10539"
                        y3="1.63355"
                        z3="2.75274"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-1.03557"
                        y3="-2.15198"
                        z3="0.91184"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-1.08173"
                        y3="-4.75012"
                        z3="-3.00366"/>
                  <atom elementType="H"
                        id="a51"
                        x3="2.73388"
                        y3="-6.75832"
                        z3="-2.44636"/>
                  <atom elementType="H"
                        id="a52"
                        x3="0.31827"
                        y3="-6.83302"
                        z3="-3.13286"/>
                  <atom elementType="H"
                        id="a53"
                        x3="-4.27111"
                        y3="0.60058"
                        z3="3.61344"/>
                  <atom elementType="H"
                        id="a54"
                        x3="-3.20189"
                        y3="-3.16966"
                        z3="1.75901"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a18" order="S"/>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a2 a16" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a3 a20" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a8 a43" order="S"/>
                  <bond atomRefs2="a9 a30" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a17" order="S"/>
                  <bond atomRefs2="a11 a31" order="S"/>
                  <bond atomRefs2="a12 a33" order="S"/>
                  <bond atomRefs2="a12 a32" order="S"/>
                  <bond atomRefs2="a12 a34" order="S"/>
                  <bond atomRefs2="a13 a37" order="S"/>
                  <bond atomRefs2="a13 a35" order="S"/>
                  <bond atomRefs2="a13 a36" order="S"/>
                  <bond atomRefs2="a14 a39" order="S"/>
                  <bond atomRefs2="a14 a40" order="S"/>
                  <bond atomRefs2="a14 a38" order="S"/>
                  <bond atomRefs2="a15 a42" order="S"/>
                  <bond atomRefs2="a15 a41" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a45" order="S"/>
                  <bond atomRefs2="a18 a44" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a22" order="S"/>
                  <bond atomRefs2="a20 a24" order="S"/>
                  <bond atomRefs2="a20 a23" order="S"/>
                  <bond atomRefs2="a21 a25" order="S"/>
                  <bond atomRefs2="a21 a46" order="S"/>
                  <bond atomRefs2="a22 a26" order="S"/>
                  <bond atomRefs2="a22 a47" order="S"/>
                  <bond atomRefs2="a23 a28" order="S"/>
                  <bond atomRefs2="a23 a48" order="S"/>
                  <bond atomRefs2="a24 a29" order="S"/>
                  <bond atomRefs2="a24 a49" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a25 a50" order="S"/>
                  <bond atomRefs2="a26 a27" order="S"/>
                  <bond atomRefs2="a26 a51" order="S"/>
                  <bond atomRefs2="a27 a52" order="S"/>
                  <bond atomRefs2="a28 a30" order="S"/>
                  <bond atomRefs2="a28 a53" order="S"/>
                  <bond atomRefs2="a29 a30" order="S"/>
                  <bond atomRefs2="a29 a54" order="S"/>
               </bondArray>
               <formula concise="C21H24N2O6S"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">408.2994999999997</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/C21H24N2O6S/c1-21(2,3)29-20(25)22-18(14-30-13-15-7-5-4-6-8-15)19(24)28-17-11-9-16(10-12-17)23(26)27/h4-12,18,22H,13-14H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,13,14,27,25,26,21,22,28,29,23,24,18,15,19,30,20,11,17,16,10,8,9,5,4,6,7,3,2,1/E:(1,2,3)(5,6)(7,8)(9,10)(11,12)(26,27)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,19.3,20.3,24.1,25.1,26.1,27.1/rA:54SOOO1O1O1O1NNCCCCCCC3C3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s6s7;s2;s8;s10;s10;s10;s1s11;s2s4s8;s3s5s11;s1;s18;s3;s19;s19;s20;s20;s21;s22;s25s26;s23;s24;s9s28s29;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s8;s18;s18;s21;s22;s23;s24;s25;s26;s27;s28;s29;/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-8886.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=000294896-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">000294896</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="54">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="54">32 16 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 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="54">31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="54">0 0 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 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="54">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000261 0.000062 0.110342 0.023489</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">-4.972718e-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">2944.8017483027</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">356</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">828</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">356</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">114</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">114</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C21H24N2O6S</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="-0.663719"
                                 y3="2.046112"
                                 z3="-1.635048">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="4.7588"
                                 y3="-0.939208"
                                 z3="-0.164531">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="0.005739"
                                 y3="-1.249032"
                                 z3="-0.454133">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="4.11161"
                                 y3="1.171945"
                                 z3="0.718552">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-0.347642"
                                 y3="0.2247"
                                 z3="1.34993">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-4.538922"
                                 y3="-5.68109"
                                 z3="0.121288">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-5.826964"
                                 y3="-3.79828"
                                 z3="0.164481">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="2.629936"
                                 y3="-0.235492"
                                 z3="-0.4300">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="-4.685236"
                                 y3="-4.397658"
                                 z3="0.094823">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="6.207854"
                                 y3="-0.854473"
                                 z3="0.314255">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.474884"
                                 y3="0.650966"
                                 z3="-0.292417">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="6.228944"
                                 y3="-0.774344"
                                 z3="1.85329">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="6.783526"
                                 y3="-2.187152"
                                 z3="-0.193444">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="6.893587"
                                 y3="0.353359"
                                 z3="-0.353932">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.066753"
                                 y3="1.277858"
                                 z3="-1.653118">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.868213"
                                 y3="0.099192"
                                 z3="0.104334">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="0.279018"
                                 y3="-0.086883"
                                 z3="0.326502">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-0.449727"
                                 y3="3.393803"
                                 z3="-0.275453">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-1.812585"
                                 y3="3.898039"
                                 z3="0.132702">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-1.186804"
                                 y3="-1.998255"
                                 z3="-0.250314">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-2.537391"
                                 y3="3.237895"
                                 z3="1.160353">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-2.390914"
                                 y3="5.02589"
                                 z3="-0.503739">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-1.053443"
                                 y3="-3.402401"
                                 z3="-0.20783">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-2.4473"
                                 y3="-1.361231"
                                 z3="-0.186056">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-3.813333"
                                 y3="3.703243"
                                 z3="1.546705">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-3.668551"
                                 y3="5.490692"
                                 z3="-0.118511">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-4.382729"
                                 y3="4.830575"
                                 z3="0.908021">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-2.207875"
                                 y3="-4.19877"
                                 z3="-0.0948">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-3.601912"
                                 y3="-2.155841"
                                 z3="-0.069355">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="-3.466763"
                                 y3="-3.561847"
                                 z3="-0.024229">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="1.769527"
                                 y3="1.441134"
                                 z3="0.418144">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="5.677968"
                                 y3="-1.624795"
                                 z3="2.292498">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="7.274719"
                                 y3="-0.821963"
                                 z3="2.208007">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="5.779419"
                                 y3="0.166966"
                                 z3="2.20645">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="6.703231"
                                 y3="-2.253062"
                                 z3="-1.292157">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="6.240351"
                                 y3="-3.039791"
                                 z3="0.249095">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="7.849057"
                                 y3="-2.265761"
                                 z3="0.086615">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="6.451871"
                                 y3="1.300612"
                                 z3="-0.00686">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="7.969311"
                                 y3="0.350527"
                                 z3="-0.099948">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="6.79993"
                                 y3="0.291669"
                                 z3="-1.452745">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="1.810989"
                                 y3="2.031786"
                                 z3="-1.957492">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="0.999526"
                                 y3="0.496895"
                                 z3="-2.429163">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="2.528367"
                                 y3="-1.126294"
                                 z3="-0.9189">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="0.06354"
                                 y3="2.915084"
                                 z3="0.572773">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="0.183622"
                                 y3="4.186005"
                                 z3="-0.705553">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-2.09363"
                                 y3="2.365122"
                                 z3="1.655384">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-1.838851"
                                 y3="5.539062"
                                 z3="-1.300577">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-0.058047"
                                 y3="-3.851504"
                                 z3="-0.263492">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-2.517248"
                                 y3="-0.271644"
                                 z3="-0.240081">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-4.361267"
                                 y3="3.191792"
                                 z3="2.345995">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-4.104078"
                                 y3="6.365085"
                                 z3="-0.614815">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-5.372269"
                                 y3="5.192088"
                                 z3="1.209411">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="-2.152912"
                                 y3="-5.289428"
                                 z3="-0.05822">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="-4.598199"
                                 y3="-1.709495"
                                 z3="-0.019836">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a8 a43" order="S"/>
                           <bond atomRefs2="a9 a30" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a11 a31" order="S"/>
                           <bond atomRefs2="a12 a33" order="S"/>
                           <bond atomRefs2="a12 a32" order="S"/>
                           <bond atomRefs2="a12 a34" order="S"/>
                           <bond atomRefs2="a13 a37" order="S"/>
                           <bond atomRefs2="a13 a35" order="S"/>
                           <bond atomRefs2="a13 a36" order="S"/>
                           <bond atomRefs2="a14 a39" order="S"/>
                           <bond atomRefs2="a14 a40" order="S"/>
                           <bond atomRefs2="a14 a38" order="S"/>
                           <bond atomRefs2="a15 a42" order="S"/>
                           <bond atomRefs2="a15 a41" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a45" order="S"/>
                           <bond atomRefs2="a18 a44" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a22" order="S"/>
                           <bond atomRefs2="a20 a24" order="S"/>
                           <bond atomRefs2="a20 a23" order="S"/>
                           <bond atomRefs2="a21 a25" order="S"/>
                           <bond atomRefs2="a21 a46" order="S"/>
                           <bond atomRefs2="a22 a26" order="S"/>
                           <bond atomRefs2="a22 a47" order="S"/>
                           <bond atomRefs2="a23 a28" order="S"/>
                           <bond atomRefs2="a23 a48" order="S"/>
                           <bond atomRefs2="a24 a29" order="S"/>
                           <bond atomRefs2="a24 a49" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a25 a50" order="S"/>
                           <bond atomRefs2="a26 a27" order="S"/>
                           <bond atomRefs2="a26 a51" order="S"/>
                           <bond atomRefs2="a27 a52" order="S"/>
                           <bond atomRefs2="a28 a30" order="S"/>
                           <bond atomRefs2="a28 a53" order="S"/>
                           <bond atomRefs2="a29 a30" order="S"/>
                           <bond atomRefs2="a29 a54" order="S"/>
                        </bondArray>
                        <formula concise="C21H24N2O6S"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">408.2994999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C21H24N2O6S/c1-21(2,3)29-20(25)22-18(14-30-13-15-7-5-4-6-8-15)19(24)28-17-11-9-16(10-12-17)23(26)27/h4-12,18,22H,13-14H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,13,14,27,25,26,21,22,28,29,23,24,18,15,19,30,20,11,17,16,10,8,9,5,4,6,7,3,2,1/E:(1,2,3)(5,6)(7,8)(9,10)(11,12)(26,27)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,19.3,20.3,24.1,25.1,26.1,27.1/rA:54SOOO1O1O1O1NNCCCCCCC3C3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s6s7;s2;s8;s10;s10;s10;s1s11;s2s4s8;s3s5s11;s1;s18;s3;s19;s19;s20;s20;s21;s22;s25s26;s23;s24;s9s28s29;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s8;s18;s18;s21;s22;s23;s24;s25;s26;s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1255337 0.0806844 0.0522998</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= 27028 NPrTT= 137204 LenC2= 20132 LenP2D= 58810.</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= 356 RedAO= T EigKep= 5.43D-04 NBF= 356</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 356 1.00D-06 EigRej= -1.00D+00 NBFU= 356</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= 324 324 324 324 324 MxSgAt= 54 MxSgA2= 54.</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">-1770.92630256616</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1771.03595441380</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.109651847636</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1764.56188967454</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">6.474064739258</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1771.22126694108</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-6.659377266538</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1771.35635084544</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.135083904361</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1771.52098869887</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.164637853436</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1771.58899152351</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.068002824640</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1771.67803392634</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.089042402824</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1771.67264048270</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.005393443637</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1771.67304229951</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000401816812</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1771.68450251698</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.011460217471</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1771.68484826504</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000345748062</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1771.68485446521</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006200172</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1771.68492292684</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000068461624</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1771.68493120854</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000008281698</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1771.68492570405</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000005504487</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1771.68493307537</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000007371315</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1771.68493385300</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000777634</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1771.68493398954</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000136539</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1771.68493399268</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003137</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1771.68493399308</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000403</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1771.68493399301</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000072</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1771.68493399311</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000104</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">-1771.68493399</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">23</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.764100494714e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.004194576170e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.561358584693e+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=      403726 IEndB=      403726 NGot=   402653184 MDV=   402393191</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402393191 LenY=   402266014</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=    54.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     55 centers per pass.</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1002.minotr">
                  <list cmlx:templateRef="l1002">
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="4">Minotr: Closed shell wavefunction.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=11111111111111111111111111111111111111111111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=1111</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= 402652284 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= 600000000 NMat= 165 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= 165 NMatS0= 165 NMatT0= 0 NMatD0= 165 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 165 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">162 vectors produced by pass 0 Test12= 2.76D-14 1.00D-09 XBig12= 7.05D+02 1.40D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 162 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">162 vectors produced by pass 1 Test12= 2.76D-14 1.00D-09 XBig12= 5.16D+02 5.69D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">162 vectors produced by pass 2 Test12= 2.76D-14 1.00D-09 XBig12= 1.58D+00 9.38D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">162 vectors produced by pass 3 Test12= 2.76D-14 1.00D-09 XBig12= 1.56D-03 3.66D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">117 vectors produced by pass 4 Test12= 2.76D-14 1.00D-09 XBig12= 3.83D-07 5.10D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">20 vectors produced by pass 5 Test12= 2.76D-14 1.00D-09 XBig12= 3.57D-11 4.94D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 2.76D-14 1.00D-09 XBig12= 7.20D-15 9.22D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.78D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 788 with 165 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 295.67 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">377.957 -12.424 323.204 -19.602 -4.348 185.844</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">647.074 -43.185 606.905 -51.480 0.772 351.417</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">PT11463.500S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-04-17T04:35:22.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="114">-88.09268 -18.84674 -18.80354 -18.80339 -18.80281 -18.79977 -18.75438 -14.21469 -14.04707 -10.06649 -10.05679 -10.00871 -9.98517 -9.98368 -9.98253 -9.95069 -9.94903 -9.94902 -9.94786 -9.94439 -9.93932 -9.92609 -9.91267 -9.91226 -9.91194 -9.91131 -9.90996 -9.89661 -9.89176 -9.89105 -7.69313 -5.71660 -5.71186 -5.70208 -1.11275 -1.04709 -1.01108 -0.97851 -0.95739 -0.93323 -0.87479 -0.82830 -0.78685 -0.76461 -0.75012 -0.74049 -0.72164 -0.71627 -0.68159 -0.67955 -0.65757 -0.63390 -0.63177 -0.62731 -0.60099 -0.59011 -0.57678 -0.56511 -0.55210 -0.54446 -0.53180 -0.52690 -0.49921 -0.49054 -0.47296 -0.47211 -0.46572 -0.45755 -0.44907 -0.44638 -0.43991 -0.43119 -0.42913 -0.42428 -0.41882 -0.41638 -0.41507 -0.41381 -0.40656 -0.39709 -0.39368 -0.39185 -0.38576 -0.37904 -0.37175 -0.36890 -0.36769 -0.36156 -0.35495 -0.35132 -0.35106 -0.34857 -0.34261 -0.32944 -0.32394 -0.31495 -0.31461 -0.31250 -0.30780 -0.30344 -0.30031 -0.29416 -0.27542 -0.27166 -0.26377 -0.26016 -0.25591 -0.25382 -0.24156 -0.23608 -0.23373 -0.23200 -0.22599 -0.20632</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="242">-0.14238 -0.08899 -0.07510 -0.05612 -0.05081 -0.04325 -0.02327 -0.00609 0.01635 0.03426 0.04104 0.04992 0.06402 0.06607 0.07565 0.08296 0.08558 0.08995 0.09861 0.10244 0.10556 0.11020 0.11395 0.11575 0.11781 0.12108 0.12831 0.13017 0.13310 0.13662 0.13759 0.14218 0.14533 0.15213 0.15254 0.15426 0.15751 0.16250 0.16496 0.16706 0.17214 0.17776 0.18332 0.18691 0.19248 0.19598 0.19666 0.20235 0.20794 0.21488 0.22031 0.23043 0.23390 0.23414 0.24045 0.25029 0.25517 0.25746 0.25936 0.26095 0.27077 0.27236 0.27518 0.27664 0.28150 0.28507 0.28678 0.29779 0.30242 0.30492 0.30616 0.31132 0.31650 0.31843 0.32365 0.32946 0.33347 0.33600 0.34407 0.34792 0.35125 0.35451 0.35704 0.36175 0.36470 0.36507 0.36703 0.36932 0.37067 0.37381 0.37678 0.38300 0.38459 0.39125 0.39567 0.40089 0.40749 0.41178 0.41363 0.42137 0.42861 0.43350 0.43962 0.44363 0.44593 0.45166 0.46057 0.46921 0.47461 0.48041 0.48850 0.49589 0.50200 0.51210 0.51773 0.52225 0.53136 0.53336 0.54570 0.56361 0.58430 0.58531 0.59592 0.60088 0.60221 0.60794 0.61541 0.61786 0.62761 0.63887 0.64998 0.65792 0.65984 0.66892 0.67582 0.67930 0.69605 0.70731 0.70848 0.71708 0.73350 0.73599 0.73924 0.76536 0.79154 0.80019 0.81470 0.81618 0.82684 0.84199 0.84789 0.85085 0.86264 0.87754 0.88336 0.88966 0.90248 0.91015 0.91380 0.91626 0.92870 0.94132 0.94882 0.96120 0.96954 0.97528 0.98278 0.98962 1.00595 1.01391 1.02339 1.03570 1.03966 1.04905 1.05762 1.06618 1.07888 1.09479 1.10478 1.11487 1.12950 1.13741 1.16550 1.16860 1.17047 1.17717 1.19496 1.22316 1.22548 1.23221 1.23779 1.24789 1.26071 1.28835 1.30675 1.33722 1.34317 1.36325 1.37093 1.43589 1.48857 1.50932 1.53921 1.66554 1.71914 1.74676 1.76617 1.77487 5.15790 5.18997 5.24006 7.42667 22.23945 22.30242 22.34929 22.39083 22.48065 22.48317 22.51974 22.53860 22.54780 22.55200 22.58496 22.61208 22.61840 22.62061 22.62273 22.63652 22.65640 22.67103 22.67665 22.73834 22.77239 31.33901 31.48305 41.44338 41.51387 41.52889 41.53619 41.54685 41.55304 191.66551</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="54">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="54">S O O O O O O N N C C C C C C C C C C C C C C C C C C C C C H H H 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="54">0.167684 -0.327887 -0.316605 -0.298128 -0.174951 -0.208720 -0.205189 -0.407379 0.024072 0.336160 -0.166931 -0.708427 -0.701231 -0.709287 -0.711878 0.311878 0.230136 -0.803377 0.489096 0.430084 -0.381833 -0.388308 -0.364646 -0.287356 -0.220595 -0.219023 -0.235472 -0.332854 -0.346212 0.386862 0.300918 0.220802 0.212404 0.269692 0.227527 0.227912 0.207464 0.268702 0.212722 0.219559 0.283752 0.273319 0.338635 0.279581 0.274818 0.261901 0.235866 0.263624 0.288884 0.230462 0.228380 0.231094 0.290830 0.291467</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="30">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="30">S O O O O O O N N C C C C C C C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="30">0.167684 -0.327887 -0.316605 -0.298128 -0.174951 -0.208720 -0.205189 -0.068744 0.024072 0.336160 0.133988 -0.005529 -0.038328 -0.008304 -0.154807 0.311878 0.230136 -0.248978 0.489096 0.430084 -0.119932 -0.152442 -0.101022 0.001528 0.009868 0.009357 -0.004378 -0.042024 -0.054745 0.386862</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">2.34714935e+00 6.97827279e-01 -6.79818109e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">3.77957298e+02 -1.24238212e+01 3.23204147e+02 -1.96015642e+01 -4.34805957e+00 1.85844019e+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">-7.0079 -3.7790 -0.0012 -0.0012 0.0009 5.1040 9.3641 11.8410 15.3274</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="156">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="156">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="a40"
                        x3="4.885089"
                        y3="5.16167"
                        z3="0.679659"/>
                  <atom elementType="H"
                        id="a41"
                        x3="3.68357"
                        y3="-0.007104"
                        z3="0.568178"/>
                  <atom elementType="H"
                        id="a42"
                        x3="2.488599"
                        y3="-0.070855"
                        z3="1.911612"/>
                  <atom elementType="H"
                        id="a43"
                        x3="1.412699"
                        y3="2.358348"
                        z3="1.470702"/>
                  <atom elementType="H"
                        id="a44"
                        x3="2.005326"
                        y3="-1.302235"
                        z3="-1.828104"/>
                  <atom elementType="H"
                        id="a45"
                        x3="3.591662"
                        y3="-2.114186"
                        z3="-1.531368"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-0.07021"
                        y3="-2.603315"
                        z3="-2.184795"/>
                  <atom elementType="H"
                        id="a47"
                        x3="3.741986"
                        y3="-4.6127"
                        z3="-1.631578"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-2.105386"
                        y3="1.633545"
                        z3="2.752735"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-1.035573"
                        y3="-2.151983"
                        z3="0.91184"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-1.081733"
                        y3="-4.750124"
                        z3="-3.003657"/>
                  <atom elementType="H"
                        id="a51"
                        x3="2.733879"
                        y3="-6.758321"
                        z3="-2.446359"/>
                  <atom elementType="H"
                        id="a52"
                        x3="0.318269"
                        y3="-6.833015"
                        z3="-3.132859"/>
                  <atom elementType="H"
                        id="a53"
                        x3="-4.271114"
                        y3="0.600577"
                        z3="3.613444"/>
                  <atom elementType="H"
                        id="a54"
                        x3="-3.201892"
                        y3="-3.169655"
                        z3="1.759005"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a18" order="S"/>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a2 a16" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a3 a20" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a8 a43" order="S"/>
                  <bond atomRefs2="a9 a30" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a17" order="S"/>
                  <bond atomRefs2="a11 a31" order="S"/>
                  <bond atomRefs2="a12 a33" order="S"/>
                  <bond atomRefs2="a12 a32" order="S"/>
                  <bond atomRefs2="a12 a34" order="S"/>
                  <bond atomRefs2="a13 a37" order="S"/>
                  <bond atomRefs2="a13 a35" order="S"/>
                  <bond atomRefs2="a13 a36" order="S"/>
                  <bond atomRefs2="a14 a39" order="S"/>
                  <bond atomRefs2="a14 a40" order="S"/>
                  <bond atomRefs2="a14 a38" order="S"/>
                  <bond atomRefs2="a15 a42" order="S"/>
                  <bond atomRefs2="a15 a41" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a45" order="S"/>
                  <bond atomRefs2="a18 a44" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a22" order="S"/>
                  <bond atomRefs2="a20 a24" order="S"/>
                  <bond atomRefs2="a20 a23" order="S"/>
                  <bond atomRefs2="a21 a25" order="S"/>
                  <bond atomRefs2="a21 a46" order="S"/>
                  <bond atomRefs2="a22 a26" order="S"/>
                  <bond atomRefs2="a22 a47" order="S"/>
                  <bond atomRefs2="a23 a28" order="S"/>
                  <bond atomRefs2="a23 a48" order="S"/>
                  <bond atomRefs2="a24 a29" order="S"/>
                  <bond atomRefs2="a24 a49" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a25 a50" order="S"/>
                  <bond atomRefs2="a26 a27" order="S"/>
                  <bond atomRefs2="a26 a51" order="S"/>
                  <bond atomRefs2="a27 a52" order="S"/>
                  <bond atomRefs2="a28 a30" order="S"/>
                  <bond atomRefs2="a28 a53" order="S"/>
                  <bond atomRefs2="a29 a30" order="S"/>
                  <bond atomRefs2="a29 a54" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">408.2994999999997</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C21H24N2O6S/c1-21(2,3)29-20(25)22-18(14-30-13-15-7-5-4-6-8-15)19(24)28-17-11-9-16(10-12-17)23(26)27/h4-12,18,22H,13-14H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,13,14,27,25,26,21,22,28,29,23,24,18,15,19,30,20,11,17,16,10,8,9,5,4,6,7,3,2,1/E:(1,2,3)(5,6)(7,8)(9,10)(11,12)(26,27)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,19.3,20.3,24.1,25.1,26.1,27.1/rA:54SOOO1O1O1O1NNCCCCCCC3C3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s6s7;s2;s8;s10;s10;s10;s1s11;s2s4s8;s3s5s11;s1;s18;s3;s19;s19;s20;s20;s21;s22;s25s26;s23;s24;s9s28s29;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s8;s18;s18;s21;s22;s23;s24;s25;s26;s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
