<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:g="http://www.iochem-bd.org/dictionary/gaussian/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:compchem="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        convention="convention:compchem"
        id="gaussian.log">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2025</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000216853</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">21-Nov-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,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="Cl"
                        id="a1"
                        x3="0.95616"
                        y3="-2.85463"
                        z3="-0.99077"/>
                  <atom elementType="S"
                        id="a2"
                        x3="2.87237"
                        y3="0.77928"
                        z3="0.64706"/>
                  <atom elementType="P"
                        id="a3"
                        x3="-2.21937"
                        y3="0.97937"
                        z3="-1.11488"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-3.75029"
                        y3="1.49593"
                        z3="-0.73192"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-2.10249"
                        y3="0.40461"
                        z3="-2.47385"/>
                  <atom elementType="O"
                        id="a6"
                        x3="1.92657"
                        y3="1.38256"
                        z3="-0.62497"/>
                  <atom elementType="O"
                        id="a7"
                        x3="1.91275"
                        y3="0.2965"
                        z3="1.61416"/>
                  <atom elementType="O"
                        id="a8"
                        x3="3.78928"
                        y3="1.82044"
                        z3="1.02103"/>
                  <atom elementType="N"
                        id="a9"
                        x3="-1.76953"
                        y3="-0.12353"
                        z3="0.15274"/>
                  <atom elementType="N"
                        id="a10"
                        x3="-1.3198"
                        y3="2.48239"
                        z3="-0.86404"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.07735"
                        y3="0.36392"
                        z3="1.52776"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.57976"
                        y3="0.68351"
                        z3="1.60254"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.98172"
                        y3="1.81678"
                        z3="0.66074"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-0.43982"
                        y3="-0.76927"
                        z3="-0.02057"/>
                  <atom elementType="C"
                        id="a15"
                        x3="0.03334"
                        y3="2.51525"
                        z3="-1.47816"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-0.63724"
                        y3="-2.01556"
                        z3="-0.88859"/>
                  <atom elementType="C"
                        id="a17"
                        x3="1.08442"
                        y3="2.52302"
                        z3="-0.35089"/>
                  <atom elementType="C"
                        id="a18"
                        x3="3.64194"
                        y3="-0.50428"
                        z3="-0.2356"/>
                  <atom elementType="C"
                        id="a19"
                        x3="3.87905"
                        y3="-1.73234"
                        z3="0.65112"/>
                  <atom elementType="C"
                        id="a20"
                        x3="4.49011"
                        y3="-2.88339"
                        z3="-0.14319"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-1.83217"
                        y3="-0.44665"
                        z3="2.25416"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-1.46258"
                        y3="1.24293"
                        z3="1.83177"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-3.8531"
                        y3="0.94389"
                        z3="2.64349"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-4.1643"
                        y3="-0.23152"
                        z3="1.35674"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-3.47051"
                        y3="2.76896"
                        z3="0.9001"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-5.07937"
                        y3="1.98335"
                        z3="0.66483"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-0.00887"
                        y3="-1.04875"
                        z3="0.97423"/>
                  <atom elementType="H"
                        id="a28"
                        x3="0.33044"
                        y3="-0.10266"
                        z3="-0.47968"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-1.83886"
                        y3="3.35576"
                        z3="-1.05611"/>
                  <atom elementType="H"
                        id="a30"
                        x3="0.16007"
                        y3="3.41543"
                        z3="-2.11859"/>
                  <atom elementType="H"
                        id="a31"
                        x3="0.24364"
                        y3="1.64937"
                        z3="-2.15869"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-1.36749"
                        y3="-2.72119"
                        z3="-0.45384"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-0.95669"
                        y3="-1.77237"
                        z3="-1.9250"/>
                  <atom elementType="H"
                        id="a34"
                        x3="0.62256"
                        y3="2.41856"
                        z3="0.65063"/>
                  <atom elementType="H"
                        id="a35"
                        x3="1.72783"
                        y3="3.42035"
                        z3="-0.38009"/>
                  <atom elementType="H"
                        id="a36"
                        x3="4.60233"
                        y3="-0.17884"
                        z3="-0.69291"/>
                  <atom elementType="H"
                        id="a37"
                        x3="3.0281"
                        y3="-0.81371"
                        z3="-1.11936"/>
                  <atom elementType="H"
                        id="a38"
                        x3="2.91394"
                        y3="-2.06714"
                        z3="1.09709"/>
                  <atom elementType="H"
                        id="a39"
                        x3="4.54481"
                        y3="-1.47359"
                        z3="1.50012"/>
                  <atom elementType="H"
                        id="a40"
                        x3="3.82778"
                        y3="-3.21069"
                        z3="-0.95584"/>
                  <atom elementType="H"
                        id="a41"
                        x3="5.45209"
                        y3="-2.61103"
                        z3="-0.59139"/>
                  <atom elementType="H"
                        id="a42"
                        x3="4.66312"
                        y3="-3.7556"
                        z3="0.49985"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a16" order="S"/>
                  <bond atomRefs2="a2 a18" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a10 a29" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a12 a23" order="S"/>
                  <bond atomRefs2="a13 a26" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a27" order="S"/>
                  <bond atomRefs2="a14 a28" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a31" order="S"/>
                  <bond atomRefs2="a15 a30" order="S"/>
                  <bond atomRefs2="a16 a33" order="S"/>
                  <bond atomRefs2="a16 a32" order="S"/>
                  <bond atomRefs2="a17 a34" order="S"/>
                  <bond atomRefs2="a17 a35" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a37" order="S"/>
                  <bond atomRefs2="a18 a36" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a38" order="S"/>
                  <bond atomRefs2="a19 a39" order="S"/>
                  <bond atomRefs2="a20 a40" order="S"/>
                  <bond atomRefs2="a20 a42" order="S"/>
                  <bond atomRefs2="a20 a41" order="S"/>
               </bondArray>
               <formula concise="C10H22ClN2O5PS"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">326.60916099999986</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/C10H22ClN2O5PS/c1-2-10-20(15,16)18-9-5-12-19(14)13(7-4-11)6-3-8-17-19/h12H,2-10H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,19,12,16,15,11,14,13,17,18,1,10,9,5,7,8,4,6,3,2/E:(15,16)/CRV:14.1,15.1,16.1,19.4/rA:42ClSP4OO1OO1O1NNCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s2;s2;s2;s3;s3;s9;s11;s4s12;s9;s10;s1s14;s6s15;s2;s18;s19;s11;s11;s12;s12;s13;s13;s14;s14;s10;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s20;/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-17449.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=000216853.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000216853</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="42">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="42">35 32 31 16 16 16 16 16 14 14 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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="42">34.9688527 31.9720718 30.9737634 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 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="42">3 0 1 0 0 0 0 0 2 2 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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="42">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="42">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="42">1 2 2 2 2 3 3 3 3 4 6 9 9 10 10 11 11 11 12 12 12 13 13 14 14 14 15 15 15 16 16 17 17 18 18 18 19 19 19 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="42">16 6 7 8 18 4 5 9 10 13 17 11 14 15 29 12 21 22 13 23 24 25 26 16 27 28 17 30 31 32 33 34 35 19 36 37 20 38 39 40 41 42</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="42">1.8037 1.696 1.4454 1.4369 1.7375 1.6605 1.4801 1.7394 1.7695 1.4478 1.4439 1.491 1.4883 1.4863 1.034 1.5378 1.1157 1.1149 1.5274 1.1073 1.1133 1.1069 1.1102 1.5316 1.1196 1.1173 1.5413 1.112 1.1212 1.1046 1.1115 1.1078 1.1045 1.5332 1.1124 1.1196 1.5262 1.1146 1.1095 1.0983 1.0957 1.0974</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="42">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="80">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="80">6 6 6 7 7 8 4 4 4 5 5 9 3 2 3 3 11 3 3 15 9 9 9 12 12 21 11 11 11 13 13 23 4 4 4 12 12 25 9 9 9 16 16 27 10 10 10 17 17 30 1 1 1 14 14 32 6 6 6 15 15 34 2 2 2 19 19 36 18 18 18 20 20 38 19 19 19 40 40 41</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="80">2 2 2 2 2 2 3 3 3 3 3 3 4 6 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="80">7 8 18 8 18 18 5 9 10 9 10 10 13 17 11 14 14 15 29 29 12 21 22 21 22 22 13 23 24 23 24 24 12 25 26 25 26 26 16 27 28 27 28 28 17 30 31 30 31 31 14 32 33 32 33 33 15 34 35 34 35 35 19 36 37 36 37 37 20 38 39 38 39 39 40 41 42 41 42 42</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="80">104.5003 107.0564 97.3981 119.4421 112.7812 112.6359 113.9135 105.5223 99.8904 113.7321 114.8247 107.6853 115.9879 117.6338 114.2921 114.9163 115.7014 115.0249 115.8447 111.1979 108.3299 108.5149 113.2898 109.5127 111.1982 105.9069 112.4156 109.6184 109.3549 109.8907 109.6045 105.7367 112.7455 108.9551 101.2358 112.5424 111.6683 109.0716 107.6909 110.4104 113.8842 110.492 109.9663 104.3993 108.5877 111.0763 113.8576 109.8417 108.6574 104.7278 107.264 108.0073 107.6289 112.4561 112.7983 108.4677 104.7688 109.8937 107.2714 112.1117 112.4576 110.0818 111.4948 112.0318 111.2426 109.7907 108.659 103.2793 111.4092 109.7602 110.3995 109.1699 109.5055 106.4655 111.6174 112.1451 110.9535 107.5104 106.9661 107.3894</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="80">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="105">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="105">7 8 18 6 6 6 7 7 7 8 8 8 5 9 10 4 4 5 5 10 10 4 4 5 5 9 9 3 3 3 2 2 2 3 3 3 14 14 14 3 3 3 11 11 11 3 3 3 29 29 29 9 9 9 21 21 21 22 22 22 11 11 11 23 23 23 24 24 24 9 9 9 27 27 27 28 28 28 10 10 10 30 30 30 31 31 31 2 2 2 36 36 36 37 37 37 18 18 18 38 38 38 39 39 39</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="105">2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 6 6 6 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="105">6 6 6 18 18 18 18 18 18 18 18 18 4 4 4 9 9 9 9 9 9 10 10 10 10 10 10 13 13 13 17 17 17 11 11 11 11 11 11 14 14 14 14 14 14 15 15 15 15 15 15 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="105">17 17 17 19 36 37 19 36 37 19 36 37 13 13 13 11 14 11 14 11 14 15 29 15 29 15 29 12 25 26 15 34 35 12 21 22 12 21 22 16 27 28 16 27 28 17 30 31 17 30 31 13 23 24 13 23 24 13 23 24 4 25 26 4 25 26 4 25 26 1 32 33 1 32 33 1 32 33 6 34 35 6 34 35 6 34 35 20 38 39 20 38 39 20 38 39 40 41 42 40 41 42 40 41 42</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="105">64.7012 -62.9188 -179.3931 -145.2069 91.2941 -23.7404 -36.0363 -159.5353 85.4301 102.7933 -20.7057 -135.7402 168.1645 42.7087 -68.9127 -45.5651 177.1863 -171.1331 51.6183 60.4369 -76.8118 -163.3212 -31.2906 -41.0438 90.9868 86.758 -141.2114 -52.8462 72.8521 -172.284 -160.7567 -40.1344 79.5292 56.4348 175.2522 -67.4362 -166.6619 -47.8444 69.4671 -86.1226 153.1632 36.101 137.2427 16.5286 -100.5336 -111.8612 127.2494 9.3221 113.9468 -6.9426 -124.87 -63.4918 173.9778 58.4856 178.3239 55.7936 -59.6986 61.6242 -60.9061 -176.3984 62.2894 -61.4471 175.4875 -175.3341 60.9294 -62.136 -59.5463 176.7172 53.6518 -175.925 -57.3223 65.739 -55.262 63.3406 -173.5981 59.4609 178.0636 -58.8751 123.8608 4.7206 -119.9581 -114.4913 126.3685 1.6898 -0.4682 -119.6085 115.7128 177.1114 56.0721 -60.9877 -58.1262 -179.1655 63.7747 54.1561 -66.8832 176.057 -61.1986 59.5115 179.6015 60.1851 -179.1048 -59.0148 176.3843 -62.9056 57.1844</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="105">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">237</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">252</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">42</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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= 15576 NPrTT= 75174 LenC2= 13564 LenP2D= 40645.</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= 268 RedAO= T EigKep= 3.15D-03 NBF= 268</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268</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 33 out of a maximum of 237</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="120">0.00036 0.00165 0.00221 0.00279 0.00362 0.00400 0.00422 0.00565 0.00654 0.00909 0.01073 0.01160 0.01577 0.02335 0.02592 0.03414 0.03712 0.03867 0.04262 0.04330 0.04666 0.04813 0.04912 0.04969 0.05073 0.05117 0.05474 0.05482 0.05557 0.05664 0.05706 0.05824 0.05954 0.06155 0.07205 0.07798 0.07821 0.08132 0.08297 0.08430 0.08576 0.08817 0.09148 0.09361 0.09879 0.11069 0.11286 0.11794 0.11814 0.11829 0.12141 0.12245 0.12604 0.13248 0.13329 0.14010 0.14393 0.15495 0.15601 0.15844 0.16006 0.16020 0.16047 0.16248 0.16400 0.16865 0.18295 0.19561 0.20708 0.21286 0.21919 0.22030 0.22217 0.22906 0.23962 0.25340 0.25643 0.26616 0.28035 0.28730 0.29125 0.29266 0.29493 0.29816 0.30322 0.30883 0.31515 0.31651 0.31802 0.31904 0.32077 0.32133 0.32165 0.32257 0.32373 0.32452 0.32518 0.32591 0.32625 0.32650 0.32875 0.32903 0.32938 0.33103 0.33195 0.33243 0.33778 0.33991 0.34118 0.34223 0.35569 0.36477 0.37123 0.38017 0.39901 0.42501 0.54939 0.75912 0.97665 1.06029</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.32008630D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00120669 0.00000143 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000067 0.00000011 0.00000011</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="227">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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="227">3.60428 3.55670 3.06784 3.06420 3.66818 3.30469 3.00695 3.29187 3.29930 2.81742 2.79685 2.80462 2.78772 2.77537 1.93039 2.91562 2.08682 2.09960 2.90261 2.09359 2.08876 2.09925 2.08288 2.89858 2.08884 2.08530 2.91377 2.09333 2.09079 2.07883 2.07677 2.09010 2.09142 2.88660 2.08183 2.08084 2.92738 2.08894 2.08916 2.08789 2.08852 2.08650 1.89576 1.90642 1.65506 2.06923 1.92951 1.96141 2.06434 1.78546 1.69898 1.92943 1.98469 1.98506 2.07868 2.00328 2.09273 2.07115 2.08385 2.14634 2.01596 2.04985 1.93656 1.87485 1.93346 1.91734 1.93876 1.86020 1.95174 1.91029 1.91017 1.89023 1.91222 1.88803 1.96916 1.90328 1.80910 1.92376 1.95273 1.90169 1.92631 1.89383 1.92428 1.92939 1.90416 1.88551 1.98929 1.90738 1.91328 1.87936 1.90806 1.86196 1.88951 1.83873 1.84999 1.97422 1.95168 1.95058 1.85123 1.93701 1.90425 1.92205 1.93859 1.91024 1.92754 1.78397 1.79528 2.00942 1.98271 1.94174 1.91110 1.91469 1.92791 1.91160 1.92436 1.87385 1.93721 1.95019 1.91532 1.89328 1.88435 1.88145 1.60189 -0.67883 -2.69872 -2.65183 1.48489 -0.53025 -0.69787 -2.84433 1.42371 1.65750 -0.48896 -2.50410 2.73625 0.61249 -1.41779 -0.65234 2.77375 -2.86607 0.56001 1.15959 -1.69752 -2.79116 -0.05648 -0.60368 2.13100 1.62563 -1.92287 -0.86554 1.27819 -2.98128 -2.65641 -0.56898 1.53728 0.92172 3.01770 -1.24023 -2.50644 -0.41045 1.61480 -1.69791 2.46871 0.40697 1.72670 -0.38986 -2.45160 -1.77886 2.40095 0.36603 1.77699 -0.32639 -2.36131 -1.07228 3.11628 1.04994 3.14041 1.04578 -1.02056 1.08665 -1.00798 -3.07432 1.05654 -1.07572 3.08855 -3.12029 1.03063 -1.08829 -1.06449 3.08643 0.96752 -3.05169 -1.02088 1.19983 -0.95640 1.07441 -2.98807 1.11462 -3.13776 -0.91705 1.31977 -0.77741 -2.89650 -2.84442 1.34158 -0.77751 -0.82796 -2.92514 1.23895 3.02971 0.93135 -1.13096 -1.24458 2.94024 0.87793 1.02319 -1.07517 -3.13749 -1.07338 1.04244 3.12842 1.02686 -3.14050 -1.05452 3.08515 -1.08221 1.00377</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">0.000030 0.000005 0.006175 0.001206</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-4.825165e-08</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="42">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="42">1 2 2 2 2 3 3 3 3 4 6 9 9 10 10 11 11 11 12 12 12 13 13 14 14 14 15 15 15 16 16 17 17 18 18 18 19 19 19 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="42">16 6 7 8 18 4 5 9 10 13 17 11 14 15 29 12 21 22 13 23 24 25 26 16 27 28 17 30 31 32 33 34 35 19 36 37 20 38 39 40 41 42</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="42">1.9073 1.8821 1.6234 1.6215 1.9411 1.7488 1.5912 1.742 1.7459 1.4909 1.48 1.4841 1.4752 1.4687 1.0215 1.5429 1.1043 1.1111 1.536 1.1079 1.1053 1.1109 1.1022 1.5339 1.1054 1.1035 1.5419 1.1077 1.1064 1.1001 1.099 1.106 1.1067 1.5275 1.1017 1.1011 1.5491 1.1054 1.1055 1.1049 1.1052 1.1041</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="42">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="80">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="80">6 6 6 7 7 8 4 4 4 5 5 9 3 2 3 3 11 3 3 15 9 9 9 12 12 21 11 11 11 13 13 23 4 4 4 12 12 25 9 9 9 16 16 27 10 10 10 17 17 30 1 1 1 14 14 32 6 6 6 15 15 34 2 2 2 19 19 36 18 18 18 20 20 38 19 19 19 40 40 41</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="80">2 2 2 2 2 2 3 3 3 3 3 3 4 6 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="80">7 8 18 8 18 18 5 9 10 9 10 10 13 17 11 14 14 15 29 29 12 21 22 21 22 22 13 23 24 23 24 24 12 25 26 25 26 26 16 27 28 27 28 28 17 30 31 30 31 31 14 32 33 32 33 33 15 34 35 34 35 35 19 36 37 36 37 37 20 38 39 38 39 39 40 41 42 41 42 42</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="80">108.6189 109.2297 94.8279 118.5579 110.553 112.3805 118.2778 102.2995 97.3444 110.5484 113.7142 113.7358 119.0997 114.7793 119.9047 118.6684 119.3957 122.9764 115.506 117.4477 110.9565 107.4207 110.7794 109.8558 111.0825 106.5819 111.8266 109.4517 109.4449 108.3023 109.562 108.1759 112.8243 109.0501 103.6537 110.2232 111.8831 108.9589 110.3692 108.5082 110.2529 110.5459 109.1006 108.0319 113.9778 109.285 109.6231 107.6796 109.3241 106.6825 108.2612 105.3516 105.9968 113.1145 111.8231 111.7601 106.0674 110.9825 109.1055 110.1254 111.073 109.4487 110.4398 102.2142 102.8617 115.1311 113.6009 111.2537 109.4981 109.7034 110.4611 109.5265 110.2575 107.3638 110.9938 111.7375 109.7396 108.4768 107.9652 107.7989</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="80">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="104">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="104">7 8 18 6 6 6 7 7 7 8 8 8 5 9 10 4 4 5 5 10 10 4 4 5 5 9 9 3 3 3 2 2 2 3 3 3 14 14 14 3 3 3 11 11 11 3 3 3 29 29 29 9 9 9 21 21 21 22 22 22 11 11 11 23 23 23 24 24 24 9 9 9 27 27 27 28 28 28 10 10 10 30 30 30 31 31 31 2 2 2 36 36 36 37 37 37 18 18 18 38 38 38 39 39</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="104">2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 6 6 6 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="104">6 6 6 18 18 18 18 18 18 18 18 18 4 4 4 9 9 9 9 9 9 10 10 10 10 10 10 13 13 13 17 17 17 11 11 11 11 11 11 14 14 14 14 14 14 15 15 15 15 15 15 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="104">17 17 17 19 36 37 19 36 37 19 36 37 13 13 13 11 14 11 14 11 14 15 29 15 29 15 29 12 25 26 15 34 35 12 21 22 12 21 22 16 27 28 16 27 28 17 30 31 17 30 31 13 23 24 13 23 24 13 23 24 4 25 26 4 25 26 4 25 26 1 32 33 1 32 33 1 32 33 6 34 35 6 34 35 6 34 35 20 38 39 20 38 39 20 38 39 40 41 42 40 41 42 40 41</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="104">91.7817 -38.8939 -154.6253 -151.9385 85.078 -30.3809 -39.9848 -162.9683 81.5728 94.968 -28.0155 -143.4744 156.7758 35.0933 -81.2331 -37.3761 158.924 -164.2137 32.0864 66.4393 -97.2605 -159.9219 -3.2362 -34.5883 122.0974 93.1419 -110.1724 -49.5916 73.235 -170.8147 -152.2009 -32.6002 88.0798 52.8105 172.9013 -71.06 -143.6082 -23.5173 92.5213 -97.2829 141.4468 23.3178 98.9327 -22.3375 -140.4665 -101.9212 137.5642 20.9718 101.8142 -18.7005 -135.2929 -61.4369 178.5496 60.157 179.9323 59.9187 -58.4738 62.2603 -57.7533 -176.1458 60.5354 -61.6341 176.9609 -178.7797 59.0507 -62.3542 -60.9909 176.8396 55.4346 -174.8488 -58.4922 68.745 -54.7977 61.5589 -171.2039 63.8632 -179.7803 -52.5431 75.6175 -44.5425 -165.9575 -162.9733 76.8667 -44.5483 -47.4384 -167.5984 70.9866 173.5896 53.3624 -64.7994 -71.3093 168.4634 50.3016 58.6243 -61.6029 -179.7647 -61.5002 59.7275 179.245 58.835 -179.9373 -60.4197 176.7663 -62.006</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="104">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Cl"
                                 id="a1"
                                 x3="0.956157"
                                 y3="-2.854626"
                                 z3="-0.990774">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="2.87237"
                                 y3="0.779279"
                                 z3="0.647061">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="P"
                                 id="a3"
                                 x3="-2.219367"
                                 y3="0.979366"
                                 z3="-1.114882">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-3.750289"
                                 y3="1.495929"
                                 z3="-0.731923">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-2.102487"
                                 y3="0.404606"
                                 z3="-2.473845">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="1.926566"
                                 y3="1.382564"
                                 z3="-0.624966">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="1.91275"
                                 y3="0.296499"
                                 z3="1.614157">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a8"
                                 x3="3.789275"
                                 y3="1.820435"
                                 z3="1.021028">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="-1.769525"
                                 y3="-0.123533"
                                 z3="0.152735">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a10"
                                 x3="-1.319803"
                                 y3="2.482393"
                                 z3="-0.864038">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.07735"
                                 y3="0.363916"
                                 z3="1.527755">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.579759"
                                 y3="0.683509"
                                 z3="1.602536">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.981724"
                                 y3="1.816783"
                                 z3="0.660735">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-0.439817"
                                 y3="-0.769272"
                                 z3="-0.020567">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="0.033339"
                                 y3="2.515251"
                                 z3="-1.478162">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-0.637243"
                                 y3="-2.015562"
                                 z3="-0.888586">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="1.084425"
                                 y3="2.523024"
                                 z3="-0.350885">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.641943"
                                 y3="-0.504279"
                                 z3="-0.235604">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="3.879054"
                                 y3="-1.732342"
                                 z3="0.651115">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="4.490108"
                                 y3="-2.883393"
                                 z3="-0.14319">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-1.832165"
                                 y3="-0.446645"
                                 z3="2.254164">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-1.462579"
                                 y3="1.242928"
                                 z3="1.831765">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-3.853104"
                                 y3="0.943891"
                                 z3="2.643486">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-4.164303"
                                 y3="-0.231522"
                                 z3="1.356741">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-3.470514"
                                 y3="2.768955"
                                 z3="0.9001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-5.079373"
                                 y3="1.983347"
                                 z3="0.664834">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-0.008866"
                                 y3="-1.048749"
                                 z3="0.974228">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="0.330438"
                                 y3="-0.102659"
                                 z3="-0.479678">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-1.838858"
                                 y3="3.355764"
                                 z3="-1.056108">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="0.16007"
                                 y3="3.415428"
                                 z3="-2.118593">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="0.243635"
                                 y3="1.649372"
                                 z3="-2.158689">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-1.367488"
                                 y3="-2.72119"
                                 z3="-0.45384">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-0.956685"
                                 y3="-1.77237"
                                 z3="-1.925003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="0.622563"
                                 y3="2.418562"
                                 z3="0.65063">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="1.727827"
                                 y3="3.420347"
                                 z3="-0.380089">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="4.602328"
                                 y3="-0.178838"
                                 z3="-0.69291">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="3.0281"
                                 y3="-0.813706"
                                 z3="-1.119362">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="2.913944"
                                 y3="-2.067139"
                                 z3="1.097085">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="4.544813"
                                 y3="-1.473593"
                                 z3="1.500123">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="3.827784"
                                 y3="-3.210689"
                                 z3="-0.955836">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="5.452091"
                                 y3="-2.611034"
                                 z3="-0.591393">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="4.663118"
                                 y3="-3.755604"
                                 z3="0.499847">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a16" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a10 a29" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                           <bond atomRefs2="a13 a26" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a27" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a31" order="S"/>
                           <bond atomRefs2="a15 a30" order="S"/>
                           <bond atomRefs2="a16 a33" order="S"/>
                           <bond atomRefs2="a16 a32" order="S"/>
                           <bond atomRefs2="a17 a34" order="S"/>
                           <bond atomRefs2="a17 a35" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a37" order="S"/>
                           <bond atomRefs2="a18 a36" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a38" order="S"/>
                           <bond atomRefs2="a19 a39" order="S"/>
                           <bond atomRefs2="a20 a40" order="S"/>
                           <bond atomRefs2="a20 a42" order="S"/>
                           <bond atomRefs2="a20 a41" order="S"/>
                        </bondArray>
                        <formula concise="C10H22ClN2O5PS"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">326.60916099999986</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H22ClN2O5PS/c1-2-10-20(15,16)18-9-5-12-19(14)13(7-4-11)6-3-8-17-19/h12H,2-10H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,19,12,16,15,11,14,13,17,18,1,10,9,5,7,8,4,6,3,2/E:(15,16)/CRV:14.1,15.1,16.1,19.4/rA:42ClSP4OO1OO1O1NNCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s2;s2;s2;s3;s3;s9;s11;s4s12;s9;s10;s1s14;s6s15;s2;s18;s19;s11;s11;s12;s12;s13;s13;s14;s14;s10;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="903">0.000000 4.422628 0.000000 4.979844 5.391685 0.000000 6.414434 6.802558 1.660487 0.000000 4.709288 5.884695 1.480132 2.634488 0.000000 4.362257 1.696040 4.194204 5.678994 4.539606 0.000000 4.198848 1.445414 4.998835 6.246017 5.731106 2.488654 0.000000 5.824955 1.436862 6.432207 7.747462 6.995110 2.524027 2.489082 0.000000 4.024404 4.754642 1.739424 2.707158 2.699762 4.066231 3.983884 5.952579 0.000000 5.803432 4.770569 1.769528 2.626372 2.742494 3.435941 4.622660 5.485831 2.833183 0.000000 5.089614 5.044589 2.717072 3.030895 4.001886 4.658669 3.991605 6.065930 1.490987 3.283671 0.000000 6.310166 6.523195 3.053286 2.477661 4.344767 5.980807 5.506139 7.478865 2.455644 3.798338 1.537844 0.000000 6.995156 6.932186 2.638178 1.447759 3.918082 6.062134 6.161583 7.779348 2.986087 3.139075 2.547388 1.527375 0.000000 2.690492 3.716762 2.724345 4.073866 3.187638 3.255068 3.056593 5.067220 1.488333 3.472628 2.522485 3.821554 4.438126 0.000000 5.470349 3.948451 2.750563 3.988951 3.163536 2.365424 4.244701 4.564622 3.587942 1.486345 4.256617 5.089249 4.602550 3.624438 0.000000 1.803717 4.742018 3.394690 4.695335 3.243023 4.264959 4.255798 6.160808 2.438480 4.549515 3.684363 4.706280 5.317219 1.531559 4.617959 0.000000 5.417105 2.689478 3.725804 4.957275 4.376193 1.443943 3.083006 3.113196 3.924656 2.458717 4.264722 5.380918 5.214213 3.643026 1.541297 4.883854 0.000000 3.647994 1.737487 6.109770 7.674129 6.231715 2.579593 2.655743 2.646720 5.438728 5.825295 6.047604 7.546031 8.019417 4.096001 4.866573 4.584953 3.964688 0.000000 3.535343 2.705858 6.903828 8.398893 7.078895 3.891431 2.984962 3.573111 5.894327 6.862055 6.375072 7.897812 8.624860 4.475635 6.112724 4.779941 5.188651 1.533177 0.000000 3.634286 4.081267 7.802701 9.350359 7.726914 5.000224 4.454521 4.896179 6.847438 7.941432 7.514558 8.994059 9.721620 5.365511 7.126731 5.253425 6.393056 2.527471 1.526180 0.000000 4.909454 5.120383 3.678845 4.045925 4.811629 5.075771 3.871209 6.185537 2.127047 4.308708 1.115704 2.180815 3.504672 2.686470 5.116951 3.710285 4.910368 6.013994 6.069663 7.187224 0.000000 5.532356 4.517773 3.053673 3.445304 4.432893 4.188237 3.512254 5.345351 2.186452 2.970524 1.114911 2.201805 2.836673 2.919953 3.848661 4.324262 3.590242 5.777793 6.227295 7.507427 1.780357 0.000000 7.124996 7.017465 4.098254 3.421798 5.435307 6.654307 5.892682 7.861721 3.418265 4.592094 2.175897 1.107291 2.170204 4.656462 5.878911 5.619222 5.986578 8.158559 8.421284 9.592854 2.483819 2.542228 0.000000 6.213744 7.144238 3.370155 2.741899 4.396491 6.605386 6.105378 8.220866 2.682583 4.515349 2.176962 1.113278 2.171017 4.007237 5.762086 4.545816 6.168683 7.971665 8.212549 9.175023 2.508090 3.114316 1.770354 0.000000 7.402397 6.652444 2.971220 2.088628 4.341100 5.777229 5.966779 7.322489 3.437791 2.796401 2.849398 2.203278 1.106916 4.748874 4.242344 5.841098 4.730002 7.911443 8.622054 9.818808 3.854577 2.688598 2.552769 3.113314 0.000000 7.910414 8.042407 3.514968 1.988711 4.604952 7.148965 7.255099 8.877293 3.956802 4.089115 3.518427 2.194927 1.110222 5.438030 5.569127 6.175509 6.270195 9.113749 9.698451 10.766291 4.356052 3.871840 2.549366 2.494340 1.805812 0.000000 2.837903 3.427863 3.655673 4.835761 4.287738 3.494939 2.431421 4.760282 2.151928 4.191270 2.565276 4.018304 4.908478 1.119573 4.326441 2.190813 3.963429 3.884398 3.960760 4.985510 2.307636 2.846126 4.640604 4.252274 5.153966 5.916027 0.000000 2.868112 2.916980 2.841790 4.389925 3.186400 2.185091 2.654653 4.232489 2.193223 3.090877 3.169373 4.499257 4.855877 1.117340 2.817568 2.182386 2.734830 3.344688 4.065370 5.014834 3.502723 3.219982 5.324607 4.857133 4.959555 5.909939 1.767500 0.000000 6.810677 5.633359 2.407386 2.686569 3.284633 4.272917 5.528470 6.192545 3.683967 1.033966 3.960351 4.152116 3.147680 4.477229 2.095164 5.506640 3.120317 6.753691 7.842063 8.933997 5.041454 3.597982 4.854000 4.908987 2.614076 3.917411 5.183712 4.122961 0.000000 6.420226 4.685584 3.550148 4.571459 3.782911 3.079605 5.170399 5.056911 4.626717 2.152786 5.254867 5.941086 5.237823 4.719459 1.111994 5.625325 2.185317 5.570744 6.928323 7.894719 6.164869 4.791458 6.700109 6.639156 4.765666 6.103285 5.433503 3.884843 2.264541 0.000000 4.707198 3.942023 2.757684 4.243894 2.674519 2.292542 4.341725 4.765651 3.541001 2.194170 4.541942 5.449591 5.082405 3.299774 1.121199 3.977543 2.176775 4.459256 5.705021 6.529987 5.308060 4.358909 6.351524 5.943562 4.940097 6.034752 4.142316 2.428214 2.909336 1.768487 0.000000 2.388604 5.607287 3.854451 4.851718 3.793579 5.265062 4.913555 7.028072 2.697664 5.219944 3.734769 4.551352 5.354410 2.204151 5.516509 1.104614 5.790014 5.482401 5.452059 5.868070 3.566899 4.576818 5.404122 4.159186 6.033039 6.096080 2.585013 3.120949 6.124891 6.539336 4.960246 0.000000 2.388101 5.271441 3.134121 4.462000 2.520578 4.467308 5.003951 6.641648 2.774233 4.400058 4.212024 5.035414 5.359004 2.213647 4.423065 1.111461 5.009430 5.060583 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4.277887 7.356236 5.889395 4.948643 6.493028 5.912700 4.938635 4.616790 0.000000 2.911157 2.383716 5.545362 7.171547 5.444431 2.506273 3.154154 3.478413 5.011165 5.462025 5.870234 7.301656 7.695833 3.638100 4.492136 3.864253 3.937283 1.119632 2.168549 2.715508 5.927697 5.753702 8.037359 7.628937 7.690622 8.760022 3.696150 2.862196 6.409037 5.206691 3.860078 4.837624 4.176913 4.400800 4.490483 1.750175 0.000000 2.968539 2.882073 6.365915 7.775135 6.635182 3.980053 2.618499 3.985627 5.157934 6.516814 5.568530 7.070341 7.926253 3.765809 5.994004 4.068965 5.149112 2.179122 1.114637 2.165374 5.146881 5.536267 7.566412 7.317000 8.011736 8.971421 3.097585 3.608305 7.525506 6.926972 5.616322 4.600414 4.919520 5.056804 5.805292 3.101677 2.548875 0.000000 4.581514 2.932612 7.655677 9.088939 7.969106 4.419146 3.173954 3.413355 6.596134 7.458740 6.872426 8.406679 9.177853 5.258812 6.718218 5.731786 5.601202 2.183459 1.109505 2.165873 6.503003 6.601381 8.813428 8.798409 9.088713 10.260268 4.603591 4.853867 8.402872 7.498240 6.452902 6.350573 6.487468 5.590577 5.951576 2.547370 3.097995 1.781704 0.000000 2.893828 4.404763 7.358661 8.923541 7.109348 4.982176 4.751062 5.405708 6.487629 7.675758 7.335982 8.751099 9.427470 5.004764 6.888906 4.622696 6.384939 2.806764 2.184131 1.098266 7.069587 7.456096 9.445194 8.837245 9.615914 10.437530 4.808224 4.702978 8.674053 7.662216 6.157367 5.242372 5.089125 6.674027 6.979394 3.140250 2.532146 2.521368 3.092470 0.000000 4.520206 4.436547 8.486241 10.078229 8.349213 5.327221 5.083811 5.000278 7.674186 8.477965 8.368608 9.861118 10.496202 6.199396 7.511859 6.125594 6.744843 2.800293 2.188692 1.095663 8.114318 8.278731 10.473232 10.096155 10.525289 11.558468 5.891855 5.704012 9.432740 8.164317 6.909087 6.821856 6.599567 7.082641 7.091710 2.578368 3.063474 3.096606 2.547816 1.769400 0.000000 4.095763 4.877870 8.508577 9.994062 8.480778 5.929139 5.022524 5.668107 7.395358 8.750322 7.966238 9.426912 10.286432 5.935398 8.041828 5.748854 7.276810 3.486374 2.175138 1.097352 7.497702 8.017699 9.960245 9.543416 10.434847 11.308356 5.420289 5.751138 9.760545 8.863260 7.470837 6.192555 6.433918 7.380322 7.802852 3.770891 3.734955 2.503441 2.494418 1.764576 1.767293 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4025266 0.1739477 0.1478377</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="87">-18.76796 -18.76574 -18.72845 -14.02077 -14.01186 -9.96720 -9.96121 -9.94932 -9.94850 -9.94585 -9.94321 -9.93765 -9.92159 -9.91747 -9.89672 -9.17278 -7.94680 -6.99781 -6.98503 -6.98466 -6.46904 -5.96632 -5.96408 -5.96199 -4.68613 -4.68433 -4.68328 -1.12041 -0.99333 -0.98683 -0.96897 -0.92574 -0.85532 -0.83012 -0.78981 -0.78233 -0.72837 -0.71013 -0.67901 -0.66666 -0.61848 -0.60559 -0.58680 -0.56060 -0.55602 -0.54218 -0.52677 -0.51591 -0.48560 -0.47141 -0.46215 -0.45519 -0.45340 -0.44864 -0.42624 -0.42070 -0.41400 -0.40888 -0.40181 -0.39611 -0.39391 -0.38966 -0.37309 -0.36835 -0.36207 -0.36116 -0.35407 -0.34871 -0.34357 -0.33633 -0.32728 -0.32361 -0.31826 -0.30854 -0.29434 -0.29065 -0.28706 -0.27752 -0.27309 -0.26884 -0.25936 -0.25821 -0.25472 -0.24980 -0.24897 -0.21619 -0.20557</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="176">-0.03473 -0.01007 -0.00124 0.00854 0.01700 0.04955 0.05261 0.05830 0.06287 0.06609 0.07215 0.07830 0.09079 0.09910 0.10342 0.10907 0.11147 0.11642 0.11902 0.12097 0.12485 0.12776 0.13206 0.13581 0.14335 0.14794 0.15239 0.15960 0.16682 0.16939 0.17362 0.17773 0.18587 0.19350 0.19773 0.20217 0.20675 0.21332 0.21929 0.22471 0.23318 0.24329 0.25040 0.25310 0.26173 0.26451 0.27259 0.27490 0.28417 0.29501 0.29750 0.30417 0.30649 0.31440 0.32310 0.33116 0.34080 0.35150 0.35560 0.36452 0.36546 0.38564 0.39143 0.40152 0.41396 0.42140 0.42859 0.44368 0.44759 0.46437 0.46644 0.47013 0.49878 0.51206 0.52147 0.55993 0.57028 0.57297 0.59627 0.61444 0.63430 0.64036 0.64986 0.65743 0.67468 0.68190 0.68397 0.71238 0.72686 0.75656 0.76216 0.76737 0.78480 0.79447 0.80760 0.82319 0.83556 0.83955 0.84406 0.86550 0.86883 0.87178 0.87628 0.89165 0.91055 0.91387 0.92272 0.94183 0.95350 0.96343 0.97706 0.98949 0.99567 1.00884 1.03021 1.03886 1.05445 1.06571 1.07387 1.08160 1.08795 1.10272 1.12003 1.12200 1.13070 1.14729 1.15086 1.16714 1.17005 1.18722 1.20688 1.23014 1.27249 1.33274 1.35274 1.38188 1.40057 1.45322 1.49187 1.50469 1.55178 1.63399 1.70393 1.75539 4.67781 4.72837 4.84848 5.07069 5.15387 5.16937 5.92501 5.93968 6.01209 6.34442 7.29509 8.70859 22.46829 22.47514 22.48665 22.51907 22.56127 22.59223 22.60591 22.63772 22.63954 22.65094 31.46962 31.51894 41.47235 41.51056 41.51841 41.54928 41.56387 166.72782 191.54242 217.59132</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="268">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
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                        <scalar dataType="xsd:string" dictRef="x:label">37  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">38  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">39  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">40  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">41  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">42  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                     </list>
                  </module>
                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="268">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="268">1   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   S  1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3   P  1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S|38  H  1S|2S|39  H  1S|2S|40  H  1S|2S|41  H  1S|2S|42  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="268">0.74380 1.22408 0.97356 1.01216 1.07820 0.92187 1.78720 1.79871 1.80285 0.22817 0.22782 0.22752 0.72918 0.86957 0.92211 0.63186 0.89689 0.97477 0.74094 1.22753 0.97500 1.00651 1.17491 0.32798 1.79972 1.80075 1.79858 0.20797 0.20783 0.20859 0.74510 0.75977 0.72799 0.32037 0.36675 0.39285 0.74219 1.22739 0.95322 1.02748 1.01003 0.22388 1.82926 1.83106 1.83454 0.16558 0.16521 0.16420 0.55967 0.58296 0.61138 0.30090 0.25948 0.15422 1.13232 0.85941 0.93172 0.95059 1.10701 1.28711 1.05587 0.36498 0.48308 0.30618 1.13251 0.85917 0.95265 1.00377 1.16835 1.18924 1.04654 0.46892 0.44686 0.34142 1.13241 0.85929 0.93749 0.95606 1.16487 1.13550 1.12311 0.38756 0.36763 0.42398 1.13250 0.85908 0.95343 1.02987 1.08918 1.21251 1.11654 0.36311 0.44700 0.36224 1.13253 0.85903 0.95883 1.01830 1.12136 1.07574 1.21748 0.37841 0.35261 0.42267 1.15937 0.83090 0.81035 0.84431 1.03899 1.07401 0.91707 0.29483 0.32463 0.16295 1.15935 0.83104 0.81460 0.83512 0.92706 0.93786 1.18957 0.20752 0.23124 0.54444 1.17435 0.81421 0.73168 0.63732 0.89243 0.94178 0.78523 0.08570 0.22426 0.06836 1.17425 0.81423 0.72441 0.61916 0.87200 0.90015 0.90759 0.07723 0.12533 0.16377 1.17440 0.81417 0.74690 0.60864 0.96841 0.92337 0.70098 0.22340 0.11546 0.05326 1.17433 0.81412 0.73127 0.64671 0.81200 0.86735 0.94866 0.11482 0.06425 0.14631 1.17433 0.81424 0.73092 0.64684 0.77312 0.96960 0.88286 0.02128 0.27866 0.11078 1.17442 0.81402 0.73404 0.78793 0.76607 0.87273 0.97536 0.08426 0.15081 0.25458 1.17444 0.81413 0.75360 0.59491 0.85664 0.78910 0.94145 0.07789 0.07399 0.14044 1.17414 0.81411 0.72657 0.73337 0.94959 0.86711 0.92186 0.21317 0.06321 0.14289 1.17426 0.81434 0.72220 0.61127 0.93975 0.83939 0.88887 0.17894 0.04772 0.13138 1.17421 0.81436 0.72533 0.68553 0.91952 0.89039 0.91360 0.19512 0.15973 0.20101 0.51010 0.25306 0.50922 0.26598 0.50857 0.28086 0.50550 0.25833 0.51473 0.27588 0.51226 0.25263 0.50189 0.22865 0.50802 0.22511 0.48865 0.18838 0.51189 0.24837 0.50015 0.22154 0.50828 0.22335 0.50139 0.18073 0.50908 0.24365 0.51640 0.24073 0.49692 0.21760 0.48985 0.21200 0.50395 0.24554 0.51135 0.26076 0.51155 0.25905 0.51422 0.27324 0.51207 0.25458</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">0.0216 1.1099 2.3517</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.6005</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-140.2782 -134.8654 -154.8481</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-14.9184 -22.3185 -6.1312</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">3.0523 8.4652 -11.5175 -14.9184 -22.3185 -6.1312</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-81.3330 -34.9762 89.2115 -65.6218 -79.5584 49.6300 -26.4984 -29.4923 6.8730 -26.0489</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-5975.4538 -2647.2125 -1266.6844 354.9179 -444.9972 581.2942 -130.9599 -273.0932 -31.2681 -1481.1811 -1284.2444 -640.4889 -19.7376 -63.2108 207.6292</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Cl"
                                 id="a1"
                                 x3="0.36281"
                                 y3="-3.593085"
                                 z3="-1.298978">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="2.621817"
                                 y3="1.01127"
                                 z3="0.727308">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="P"
                                 id="a3"
                                 x3="-1.967017"
                                 y3="1.131337"
                                 z3="-1.153352">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-3.529069"
                                 y3="1.57833"
                                 z3="-0.506539">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-1.898856"
                                 y3="0.575608"
                                 z3="-2.642805">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="1.643541"
                                 y3="1.526565"
                                 z3="-0.795797">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="1.577611"
                                 y3="0.565386"
                                 z3="1.887633">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a8"
                                 x3="3.718874"
                                 y3="2.155191"
                                 z3="1.069626">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="-1.430548"
                                 y3="-0.080949"
                                 z3="-0.023283">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a10"
                                 x3="-1.187898"
                                 y3="2.679857"
                                 z3="-0.945333">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.730402"
                                 y3="0.070685"
                                 z3="1.422321">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.237817"
                                 y3="0.306677"
                                 z3="1.651427">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.723926"
                                 y3="1.595343"
                                 z3="0.971491">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-0.391149"
                                 y3="-1.036488"
                                 z3="-0.450842">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="0.017534"
                                 y3="3.074126"
                                 z3="-1.68591">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-1.032214"
                                 y3="-2.35048"
                                 z3="-0.914742">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="1.319118"
                                 y3="2.968891"
                                 z3="-0.865992">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.417457"
                                 y3="-0.548961"
                                 z3="-0.1097">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="3.731927"
                                 y3="-1.614613"
                                 z3="0.938543">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="4.21349"
                                 y3="-2.907183"
                                 z3="0.233498">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-1.416022"
                                 y3="-0.86112"
                                 z3="1.924697">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-1.125557"
                                 y3="0.890014"
                                 z3="1.866517">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-3.437229"
                                 y3="0.39009"
                                 z3="2.738018">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.80873"
                                 y3="-0.555645"
                                 z3="1.261303">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-3.19701"
                                 y3="2.476092"
                                 z3="1.396564">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-4.810649"
                                 y3="1.737088"
                                 z3="1.089041">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="0.291047"
                                 y3="-1.216847"
                                 z3="0.399992">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="0.201016"
                                 y3="-0.611392"
                                 z3="-1.279296">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-1.783292"
                                 y3="3.426702"
                                 z3="-0.583071">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-0.085671"
                                 y3="4.125295"
                                 z3="-2.019806">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="0.109991"
                                 y3="2.458062"
                                 z3="-2.600259">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-1.643957"
                                 y3="-2.830797"
                                 z3="-0.136785">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-1.591454"
                                 y3="-2.223558"
                                 z3="-1.852238">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="1.166999"
                                 y3="3.390294"
                                 z3="0.145241">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="2.149131"
                                 y3="3.502929"
                                 z3="-1.366724">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="4.295355"
                                 y3="-0.118807"
                                 z3="-0.61755">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="2.648189"
                                 y3="-0.857239"
                                 z3="-0.83474">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="2.824989"
                                 y3="-1.833156"
                                 z3="1.531545">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="4.504962"
                                 y3="-1.25047"
                                 z3="1.639989">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="3.427231"
                                 y3="-3.313879"
                                 z3="-0.427656">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="5.121868"
                                 y3="-2.729832"
                                 z3="-0.370533">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="4.45491"
                                 y3="-3.675924"
                                 z3="0.988382">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a16" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a10 a29" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a13 a26" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a27" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a30" order="S"/>
                           <bond atomRefs2="a15 a31" order="S"/>
                           <bond atomRefs2="a16 a32" order="S"/>
                           <bond atomRefs2="a16 a33" order="S"/>
                           <bond atomRefs2="a17 a35" order="S"/>
                           <bond atomRefs2="a17 a34" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a36" order="S"/>
                           <bond atomRefs2="a18 a37" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a39" order="S"/>
                           <bond atomRefs2="a19 a38" order="S"/>
                           <bond atomRefs2="a20 a41" order="S"/>
                           <bond atomRefs2="a20 a40" order="S"/>
                           <bond atomRefs2="a20 a42" order="S"/>
                        </bondArray>
                        <formula concise="C10H22ClN2O5PS"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">326.60916099999986</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H22ClN2O5PS/c1-2-10-20(15,16)18-9-5-12-19(14)13(7-4-11)6-3-8-17-19/h12H,2-10H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,19,12,16,15,11,14,13,17,18,1,10,9,5,7,8,4,6,3,2/E:(15,16)/CRV:14.1,15.1,16.1,19.4/rA:42ClSP4OO1OO1O1NNCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s2;s2;s2;s3;s3;s9;s11;s4s12;s9;s10;s1s14;s6s15;s2;s18;s19;s11;s11;s12;s12;s13;s13;s14;s14;s10;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="903">0.000000 5.514438 0.000000 5.269674 4.960716 0.000000 6.520599 6.298995 1.748764 0.000000 4.929401 5.655436 1.591211 2.868219 0.000000 5.301346 1.882127 3.649682 5.180950 4.106621 0.000000 5.378021 1.623432 4.704496 5.730297 5.710587 2.851142 0.000000 7.065134 1.621503 6.190256 7.439741 6.916366 2.860416 2.789556 0.000000 4.144710 4.263566 1.741980 2.718554 2.740854 3.553998 3.621929 5.719381 0.000000 6.471442 4.482839 1.745913 2.624307 2.795486 3.060963 4.488288 5.330267 2.920806 0.000000 5.020977 4.506613 2.795543 3.037877 4.099826 4.292217 3.377011 5.845013 1.484141 3.564811 0.000000 6.072689 5.973756 3.187755 2.521655 4.506171 5.595059 4.828154 7.221568 2.494219 4.071525 1.542880 0.000000 6.983998 6.377243 2.795888 1.490917 4.175390 5.651349 5.477813 7.464472 3.009837 3.358843 2.549896 1.535993 0.000000 2.797136 3.828749 2.770622 4.084962 3.110745 3.290623 3.451157 5.421341 1.475199 3.832826 2.555029 3.785122 4.478501 0.000000 6.687348 4.106250 2.827806 4.025756 3.291017 2.414777 4.636575 4.705034 3.849126 1.468662 4.662300 5.421614 4.821525 4.311562 0.000000 1.907301 5.229688 3.613010 4.672949 3.507029 4.712249 4.813187 6.841903 2.470655 5.032838 3.436767 4.302370 5.135436 1.533865 5.578801 0.000000 6.645414 2.840407 3.775958 5.056460 4.386368 1.480028 3.664165 3.188661 4.191938 2.524869 4.789107 5.847258 5.540332 4.374977 1.541902 5.816085 0.000000 4.473470 1.941120 5.736302 7.275786 5.995369 2.815193 2.935326 2.965485 4.871309 5.686197 5.406616 6.937316 7.534346 3.854807 5.212550 4.867559 4.165367 0.000000 4.502421 2.858711 6.662899 8.062581 7.023449 4.151661 3.208465 3.772105 5.470684 6.796774 5.736838 7.264770 8.117552 4.389120 6.532132 5.164611 5.485117 1.527521 0.000000 4.200795 4.258115 7.512101 8.978569 7.600244 5.227064 4.662912 5.154744 6.317332 7.860003 6.753580 8.237802 9.155323 5.017023 7.554219 5.398684 6.641876 2.512502 1.549105 0.000000 4.584752 4.609092 3.707811 4.040642 4.812420 4.739520 3.316344 6.016348 2.098452 4.563730 1.104299 2.181138 3.502746 2.593126 5.529713 3.229228 5.471556 5.253450 5.295435 6.223980 0.000000 5.686279 3.918585 3.144185 3.447034 4.585939 3.893715 2.722673 5.069933 2.146423 3.333756 1.111058 2.201860 2.837267 3.101761 4.323973 4.271407 4.214827 5.158978 5.543415 6.752102 1.776015 0.000000 6.826662 6.414114 4.225367 3.456515 5.599488 6.292348 5.089451 7.557045 3.445784 4.885652 2.178609 1.107882 2.157648 4.634928 6.221782 5.161150 6.500918 7.481847 7.658573 8.699317 2.512428 2.520569 0.000000 5.760454 6.640204 3.473957 2.785197 4.491037 6.188257 5.537298 8.003137 2.744312 4.712375 2.176617 1.105323 2.172079 3.852598 6.041655 3.957985 6.575908 7.355098 7.621489 8.422715 2.501691 3.107351 1.792515 0.000000 7.534797 6.037579 3.134218 2.130269 4.649038 5.398054 5.166135 6.931040 3.416843 3.092335 2.817372 2.184715 1.110877 4.860451 4.493616 5.772718 5.075177 7.427715 8.059393 9.232978 3.819401 2.650927 2.491708 3.095791 0.000000 7.802439 7.476578 3.671717 2.052688 4.873833 6.727073 6.543738 8.539787 3.995949 4.260495 3.517939 2.199126 1.102214 5.440216 5.727074 5.916073 6.550842 8.623498 9.177808 10.185101 4.355743 3.860299 2.533735 2.508014 1.801258 0.000000 2.922012 3.241008 3.609113 4.819554 4.155380 3.284123 2.654181 4.854797 2.105543 4.379667 2.605599 4.042288 4.935082 1.105369 4.778938 2.182812 4.492221 3.237329 3.505412 4.274402 2.316322 2.931949 4.684938 4.241134 5.176629 5.935303 0.000000 2.986144 3.538329 2.784480 4.393810 2.770845 2.624025 3.648186 5.054379 2.126250 3.587887 3.390330 4.610592 5.033974 1.103495 3.712417 2.162910 3.773513 3.423061 4.288659 4.864067 3.597603 3.729632 5.511678 4.747190 5.314072 6.020063 1.787370 0.000000 7.375342 5.191955 2.372272 2.543634 3.519175 3.924150 5.058377 5.884044 3.569511 1.021520 3.909891 4.104044 3.088139 4.677137 2.140919 5.835233 3.148743 6.563365 7.625471 8.760495 4.980884 3.587183 4.794388 4.833549 2.611746 3.849110 5.179946 4.552846 0.000000 7.764928 4.957246 3.640603 4.542466 4.034358 3.352876 5.541439 5.282090 4.846369 2.111560 5.567158 6.164075 5.346534 5.403608 1.107743 6.637226 2.154528 6.145656 7.501496 8.544935 6.495635 5.162549 6.915315 6.821880 4.906311 6.139534 5.876719 4.802785 2.331127 0.000000 6.194644 4.413070 2.857918 4.289563 2.753345 2.544710 5.086974 5.155951 3.932002 2.114825 5.026705 5.823496 5.310424 4.133160 1.106398 5.221845 2.174998 5.117070 6.498325 7.324939 5.815575 4.892590 6.734721 6.272995 5.187598 6.192207 4.747551 3.342869 2.931182 1.776197 0.000000 2.441083 5.805598 4.103204 4.809446 4.236591 5.498049 5.100081 7.421284 2.760451 5.588296 3.294978 3.947384 5.014506 2.210815 6.326804 1.100069 6.553467 5.552064 5.615653 5.869635 2.860295 4.257511 4.674872 3.437618 5.738136 5.691763 2.576277 3.104032 6.274940 7.373008 6.092377 0.000000 2.449663 5.905068 3.447435 4.474328 2.924863 5.064058 5.639842 7.477320 2.821656 5.002881 4.000699 4.624746 5.206236 2.194032 5.539130 1.098979 6.033709 5.561466 6.041329 6.206046 4.018986 4.872426 5.595399 4.170418 5.934580 5.890760 3.103195 2.477961 5.794223 6.527128 5.037064 1.820515 0.000000 7.176355 2.848694 4.075694 5.075538 5.009504 2.141526 3.344344 2.981952 4.338799 2.690652 4.587556 5.583877 5.275006 4.730702 2.185028 6.238316 1.106035 4.543929 5.679550 6.996222 5.283274 3.803945 6.076399 6.447783 4.630998 6.273446 4.696588 4.356136 3.039075 2.607075 3.086113 6.832495 6.566150 0.000000 7.317714 3.288886 4.755276 6.056894 5.155947 2.118394 4.421158 3.196294 5.240527 3.462771 5.883014 6.953019 6.602950 5.281872 2.197603 6.677398 1.106730 4.427931 5.831701 6.921837 6.526002 5.291952 7.599085 7.672983 6.105029 7.588644 5.371225 4.553069 4.010471 2.410021 2.602201 7.484407 6.857139 1.806464 0.000000 5.291489 2.426200 6.408373 8.007135 6.553787 3.125882 3.759015 2.889630 5.756783 6.164903 6.364490 7.878957 8.352978 4.778415 5.443893 5.783743 4.295764 1.101657 2.230765 2.916509 6.295544 6.047693 8.444624 8.330493 8.180812 9.448604 4.274994 4.176621 7.037171 6.258764 5.299874 6.546865 6.372515 4.762589 4.276039 0.000000 3.594902 2.435573 5.035481 6.648174 5.098800 2.587151 3.252893 3.721252 4.230506 5.219084 5.012726 6.494674 7.062682 3.068726 4.806294 3.972598 4.050516 1.101132 2.211931 2.791697 4.912465 4.958915 7.166082 6.795304 7.089158 8.128082 2.685144 2.499345 6.168752 5.805516 4.533291 4.775414 4.569103 4.603892 4.420761 1.818134 0.000000 4.143856 2.962909 6.241812 7.494403 6.748485 4.254417 2.726857 4.113309 4.857706 6.527287 4.938434 6.430465 7.413269 3.861099 6.505016 4.596735 5.574539 2.166532 1.105418 2.183208 4.368707 4.809852 6.753797 6.761013 7.406234 8.440700 2.842730 4.034696 7.305748 7.522445 6.546569 4.873407 5.577399 5.652893 6.109873 3.117623 2.565731 0.000000 5.593103 3.081345 7.440583 8.783812 7.917435 4.672548 3.453700 3.541437 6.274116 7.385121 6.377507 7.897814 8.732706 5.328158 7.064046 6.196531 5.850859 2.176280 1.105537 2.192687 5.940599 6.027913 8.183856 8.351267 8.559608 9.798452 4.392700 5.239714 8.146169 7.960331 7.144836 6.592690 7.092873 5.908719 6.097956 2.533985 3.118738 1.781458 0.000000 3.198099 4.548576 7.027410 8.504707 6.957169 5.171748 4.881634 5.677820 5.849220 7.582367 6.440409 7.864724 8.786190 4.446018 7.349548 4.588251 6.641497 2.783157 2.201554 1.104865 5.916646 6.607861 8.417939 7.925881 8.985105 9.781376 3.862409 4.293856 8.521099 8.379543 7.002827 5.102443 5.329675 7.098084 6.998875 3.316351 2.609158 2.528578 3.113570 0.000000 4.925022 4.631560 8.110099 9.665271 8.085772 5.513304 5.340368 5.282604 7.076108 8.331163 7.616484 9.121022 9.937617 5.767774 7.840304 6.189733 6.868903 2.780153 2.211182 1.105196 7.176641 7.558968 9.625754 9.335179 9.971359 10.988113 5.120514 5.434006 9.253610 8.765348 7.550154 6.770614 6.893508 7.304995 6.976881 2.749834 3.137066 3.114094 2.571242 1.793367 0.000000 4.688726 5.039660 8.302886 9.673980 8.463532 6.176810 5.203480 5.877946 6.970360 8.716449 7.244547 8.687852 9.730360 5.702830 8.509131 5.957115 7.577959 3.472750 2.184992 1.104127 6.577815 7.263644 9.048732 8.837328 9.826789 10.731328 4.871449 5.712209 9.582897 9.514468 8.329613 6.259106 6.836446 7.839176 7.899308 3.906092 3.812217 2.519417 2.511957 1.786718 1.785098 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2960028 0.1929818 0.1476917</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= 264 264 264 264 264 MxSgAt= 42 MxSgA2= 42.</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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= 15576 NPrTT= 75174 LenC2= 13514 LenP2D= 40068.</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= 268 RedAO= T EigKep= 3.53D-03 NBF= 268</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268</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= 259 260 260 260 260 MxSgAt= 42 MxSgA2= 42.</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">-2076.77440088523</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2076.66250506504</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.111895820182</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2077.29989338973</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.637388324691</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2077.29687943586</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.003013953872</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2077.55724360071</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.260364164845</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2077.61975306814</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.062509467428</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2077.62240134591</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002648277770</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2077.62407844222</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001677096311</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2077.62414339883</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000064956615</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2077.62415756448</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000014165649</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2077.62422369513</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000066130647</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2077.62422350262</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000192513</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2077.62422418630</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000683684</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2077.62422429270</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000106404</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2077.62422437354</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000080838</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2077.62422437607</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002531</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2077.62422437631</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000236</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2077.62422437637</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000061</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2077.62422437640</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000028</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">-2077.62422438</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">19</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">2.072396617984e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-9.644303645413e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.124153086742e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=659644823.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      237322 IEndB=      237322 NGot=   939524096 MDV=   289611694</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   289611694 LenY=   289539429</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  36046 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">8.51633841e-03 4.36656485e-01 9.25213235e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="42">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="42">17 16 15 8 8 8 8 8 7 7 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</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.028348818 -0.020582357 -0.005285424</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002401492 -0.042943252 -0.110855954</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.014341522 0.040873805 0.075237800</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.018867651 0.001697377 -0.006073398</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012085129 -0.049281147 -0.107960868</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012619998 -0.003184235 -0.052311548</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.116824877 -0.066940579 0.131012667</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.131102831 0.140102929 0.056809578</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009531329 0.004501770 0.015727721</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001879428 0.007708497 -0.015893537</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002543325 -0.008899446 0.008066486</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004514188 -0.005590885 0.008424383</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.026339931 0.010678643 0.014059582</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001812593 -0.005670389 0.000204963</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005223474 0.006069562 0.003987635</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.026401358 0.010236604 -0.004994592</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003243209 0.015468187 -0.001403887</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.031682720 -0.058240394 -0.051134371</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005306855 -0.003049467 0.014615758</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000856550 -0.003708109 -0.003152230</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001365004 0.002726880 -0.006278269</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000873427 0.000445114 -0.003735901</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000826085 0.003616849 -0.000621593</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003774905 0.003515924 -0.001426972</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001165186 -0.000296123 0.003756612</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004418941 0.001439081 0.007156355</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008457616 0.002587611 -0.007558344</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007183146 -0.004664728 0.001284056</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002695806 -0.008106676 0.003590172</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003418044 -0.002248168 0.003816365</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005619164 0.004961968 0.007048633</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002507129 0.002803416 0.001575421</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002072864 0.001515269 0.007132310</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003317741 0.001994378 -0.003439954</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002164390 0.003344812 0.002135850</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005051926 0.008370939 0.009320590</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003057708 0.006469088 0.012739796</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005057961 0.002784421 -0.002740451</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000706734 0.000508846 -0.000671857</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003311280 -0.000645446 -0.003400628</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006331689 0.002281320 -0.002405947</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000538154 -0.002651890 0.003642991</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.140102929</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.031812410</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">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">-2077.73973472813</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2077.73977118043</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000036452302</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2077.73976808025</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000003100176</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2077.74014343326</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000375353011</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2077.74014398937</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000556109</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2077.74014363816</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000351211</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2077.74014451914</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000880983</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2077.74014480951</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000290365</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2077.74014482029</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000010776</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2077.74014482465</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004362</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2077.74014482538</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000738</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2077.74014482542</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000037</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2077.74014482537</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000050</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">-2077.74014483</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">13</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">2.070132021309e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-9.490415808255e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.049275099516e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=659644823.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      237322 IEndB=      237322 NGot=   939524096 MDV=   289611694</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   289611694 LenY=   289539429</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  36046 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <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="268">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="268">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="268">-100.685307 -88.311810 -76.495174 -18.808764 -18.788940 -18.788290 -18.784133 -18.731523 -14.018118 -14.013400 -9.973223 -9.967042 -9.963622 -9.952611 -9.949814 -9.942450 -9.941679 -9.931570 -9.915658 -9.907025 -9.163854 -7.902945 -6.989144 -6.976470 -6.975928 -6.464642 -5.922798 -5.921633 -5.919656 -4.681850 -4.680272 -4.680057 -1.000384 -0.949848 -0.925649 -0.900384 -0.882853 -0.841563 -0.826430 -0.764205 -0.763302 -0.724240 -0.698392 -0.676715 -0.664017 -0.617323 -0.609283 -0.589393 -0.562513 -0.559569 -0.556867 -0.515652 -0.488307 -0.474967 -0.466441 -0.462562 -0.452445 -0.449162 -0.444058 -0.422181 -0.420137 -0.412151 -0.405197 -0.404174 -0.397626 -0.385916 -0.382239 -0.376782 -0.373070 -0.366805 -0.352289 -0.350284 -0.344166 -0.339604 -0.334947 -0.331680 -0.326205 -0.319892 -0.316495 -0.283964 -0.276531 -0.270538 -0.263139 -0.259745 -0.256496 -0.252893 -0.251130 -0.246299 -0.240421 -0.234053 -0.220234 -0.194928 -0.127306 -0.073258 -0.034078 -0.021219 -0.018674 0.001182 0.005996 0.045719 0.050295 0.057144 0.068170 0.074248 0.084548 0.091036 0.100560 0.102119 0.103062 0.105965 0.110350 0.111866 0.116228 0.117712 0.125150 0.135092 0.140368 0.148843 0.152342 0.157915 0.158803 0.166232 0.172245 0.175317 0.180511 0.183613 0.190380 0.194156 0.199865 0.203880 0.205390 0.217304 0.219287 0.232842 0.244187 0.245567 0.255368 0.258256 0.266047 0.270804 0.282693 0.285943 0.289277 0.289936 0.293918 0.307166 0.313223 0.316084 0.334014 0.339451 0.343985 0.357994 0.359530 0.371479 0.389928 0.394005 0.397602 0.403347 0.413365 0.423002 0.434706 0.449616 0.463234 0.471546 0.495017 0.496192 0.509831 0.536008 0.549005 0.569238 0.594523 0.611467 0.634686 0.640583 0.644861 0.655330 0.681287 0.693601 0.703557 0.710560 0.721856 0.723924 0.732780 0.752135 0.761717 0.769664 0.783557 0.809535 0.826792 0.827613 0.849947 0.855863 0.860919 0.874250 0.886800 0.893884 0.905741 0.910738 0.920732 0.928683 0.942466 0.958971 0.968050 0.973725 0.979288 1.006395 1.008336 1.020198 1.036213 1.054514 1.059759 1.073478 1.084838 1.097349 1.100407 1.112400 1.115393 1.133575 1.135937 1.137048 1.144006 1.151230 1.176516 1.215120 1.224946 1.278852 1.309934 1.345354 1.362404 1.370798 1.412695 1.453642 1.475259 1.614604 1.642703 1.673237 4.673948 4.702013 4.798083 5.062467 5.078570 5.152401 5.908924 5.927019 5.939544 6.271193 7.265167 8.661379 22.459664 22.462146 22.466559 22.490071 22.559166 22.575848 22.590595 22.615720 22.621104 22.648171 31.456764 31.511092 41.385884 41.395539 41.472953 41.498354 41.526327 166.631722 191.487088 217.533012</array>
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                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">2.070132021309D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT15641.600S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-11-21T22:20:15.000+01:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="42">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="42">Cl S P O O O O O N N 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</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="42">-0.050305 1.210879 1.357357 -0.478283 -0.609421 -0.487901 -0.565460 -0.536948 -0.457418 -0.677797 -0.355306 -0.378116 -0.328987 -0.319826 -0.402630 -0.614229 -0.216601 -0.606022 -0.348117 -0.678800 0.236840 0.224799 0.210571 0.236171 0.209394 0.235116 0.269460 0.266868 0.322968 0.239731 0.278310 0.268373 0.317875 0.247273 0.242873 0.285478 0.298145 0.250510 0.227887 0.229399 0.212539 0.233352</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="268">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</array>
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                               delimiter="|"
                               dictRef="cc:occupation"
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                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="42">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="42">Cl S P O O O O O N N 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</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="42">-0.097853 1.029349 1.413029 -0.501688 -0.617064 -0.424004 -0.527172 -0.516345 -0.510296 -0.711528 -0.340061 -0.363499 -0.311166 -0.297535 -0.356026 -0.555648 -0.193732 -0.561330 -0.323475 -0.664502 0.229214 0.248092 0.204865 0.230870 0.193696 0.240587 0.237083 0.261553 0.343703 0.221325 0.270104 0.255722 0.305901 0.223886 0.221885 0.289255 0.298372 0.241989 0.229393 0.236142 0.214063 0.232844</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
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                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">3.95621428e-01 4.40640902e-01 1.24802354e+00</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
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               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
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                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">6.37E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.038E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">4.1237764,5.7861593,-9.9099358,-8.7828159,-16.6510898,-6.6694192</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C10H22Cl1N2O5P1S1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.3956214 0.4406409 1.2480235</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
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                        y3="-3.59308451"
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                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000029844 -0.000005182 -0.000017546</array>
                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
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                     </property>
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                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
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                     </property>
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                     </property>
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                     </property>
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                  <bond atomRefs2="a17 a34" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a36" order="S"/>
                  <bond atomRefs2="a18 a37" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a39" order="S"/>
                  <bond atomRefs2="a19 a38" order="S"/>
                  <bond atomRefs2="a20 a41" order="S"/>
                  <bond atomRefs2="a20 a40" order="S"/>
                  <bond atomRefs2="a20 a42" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">326.60916099999986</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C10H22ClN2O5PS/c1-2-10-20(15,16)18-9-5-12-19(14)13(7-4-11)6-3-8-17-19/h12H,2-10H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,19,12,16,15,11,14,13,17,18,1,10,9,5,7,8,4,6,3,2/E:(15,16)/CRV:14.1,15.1,16.1,19.4/rA:42ClSP4OO1OO1O1NNCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s2;s2;s2;s3;s3;s9;s11;s4s12;s9;s10;s1s14;s6s15;s2;s18;s19;s11;s11;s12;s12;s13;s13;s14;s14;s10;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s20;/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-KIMIK2029</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000216853</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">21-Nov-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">120</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C10H22ClN2O5PS)]</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="Cl"
                        id="a1"
                        x3="0.36281"
                        y3="-3.59309"
                        z3="-1.29898"/>
                  <atom elementType="S"
                        id="a2"
                        x3="2.62182"
                        y3="1.01127"
                        z3="0.72731"/>
                  <atom elementType="P"
                        id="a3"
                        x3="-1.96702"
                        y3="1.13134"
                        z3="-1.15335"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-3.52907"
                        y3="1.57833"
                        z3="-0.50654"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-1.89886"
                        y3="0.57561"
                        z3="-2.64281"/>
                  <atom elementType="O"
                        id="a6"
                        x3="1.64354"
                        y3="1.52657"
                        z3="-0.7958"/>
                  <atom elementType="O"
                        id="a7"
                        x3="1.57761"
                        y3="0.56539"
                        z3="1.88763"/>
                  <atom elementType="O"
                        id="a8"
                        x3="3.71887"
                        y3="2.15519"
                        z3="1.06963"/>
                  <atom elementType="N"
                        id="a9"
                        x3="-1.43055"
                        y3="-0.08095"
                        z3="-0.02328"/>
                  <atom elementType="N"
                        id="a10"
                        x3="-1.1879"
                        y3="2.67986"
                        z3="-0.94533"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.7304"
                        y3="0.07069"
                        z3="1.42232"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.23782"
                        y3="0.30668"
                        z3="1.65143"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.72393"
                        y3="1.59534"
                        z3="0.97149"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-0.39115"
                        y3="-1.03649"
                        z3="-0.45084"/>
                  <atom elementType="C"
                        id="a15"
                        x3="0.01753"
                        y3="3.07413"
                        z3="-1.68591"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-1.03221"
                        y3="-2.35048"
                        z3="-0.91474"/>
                  <atom elementType="C"
                        id="a17"
                        x3="1.31912"
                        y3="2.96889"
                        z3="-0.86599"/>
                  <atom elementType="C"
                        id="a18"
                        x3="3.41746"
                        y3="-0.54896"
                        z3="-0.1097"/>
                  <atom elementType="C"
                        id="a19"
                        x3="3.73193"
                        y3="-1.61461"
                        z3="0.93854"/>
                  <atom elementType="C"
                        id="a20"
                        x3="4.21349"
                        y3="-2.90718"
                        z3="0.2335"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-1.41602"
                        y3="-0.86112"
                        z3="1.9247"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-1.12556"
                        y3="0.89001"
                        z3="1.86652"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-3.43723"
                        y3="0.39009"
                        z3="2.73802"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-3.80873"
                        y3="-0.55565"
                        z3="1.2613"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-3.19701"
                        y3="2.47609"
                        z3="1.39656"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-4.81065"
                        y3="1.73709"
                        z3="1.08904"/>
                  <atom elementType="H"
                        id="a27"
                        x3="0.29105"
                        y3="-1.21685"
                        z3="0.39999"/>
                  <atom elementType="H"
                        id="a28"
                        x3="0.20102"
                        y3="-0.61139"
                        z3="-1.2793"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-1.78329"
                        y3="3.4267"
                        z3="-0.58307"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-0.08567"
                        y3="4.1253"
                        z3="-2.01981"/>
                  <atom elementType="H"
                        id="a31"
                        x3="0.10999"
                        y3="2.45806"
                        z3="-2.60026"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-1.64396"
                        y3="-2.8308"
                        z3="-0.13679"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-1.59145"
                        y3="-2.22356"
                        z3="-1.85224"/>
                  <atom elementType="H"
                        id="a34"
                        x3="1.1670"
                        y3="3.39029"
                        z3="0.14524"/>
                  <atom elementType="H"
                        id="a35"
                        x3="2.14913"
                        y3="3.50293"
                        z3="-1.36672"/>
                  <atom elementType="H"
                        id="a36"
                        x3="4.29535"
                        y3="-0.11881"
                        z3="-0.61755"/>
                  <atom elementType="H"
                        id="a37"
                        x3="2.64819"
                        y3="-0.85724"
                        z3="-0.83474"/>
                  <atom elementType="H"
                        id="a38"
                        x3="2.82499"
                        y3="-1.83316"
                        z3="1.53155"/>
                  <atom elementType="H"
                        id="a39"
                        x3="4.50496"
                        y3="-1.25047"
                        z3="1.63999"/>
                  <atom elementType="H"
                        id="a40"
                        x3="3.42723"
                        y3="-3.31388"
                        z3="-0.42766"/>
                  <atom elementType="H"
                        id="a41"
                        x3="5.12187"
                        y3="-2.72983"
                        z3="-0.37053"/>
                  <atom elementType="H"
                        id="a42"
                        x3="4.45491"
                        y3="-3.67592"
                        z3="0.98838"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a16" order="S"/>
                  <bond atomRefs2="a2 a18" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a10 a29" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a23" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a13 a26" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a27" order="S"/>
                  <bond atomRefs2="a14 a28" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a30" order="S"/>
                  <bond atomRefs2="a15 a31" order="S"/>
                  <bond atomRefs2="a16 a32" order="S"/>
                  <bond atomRefs2="a16 a33" order="S"/>
                  <bond atomRefs2="a17 a35" order="S"/>
                  <bond atomRefs2="a17 a34" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a36" order="S"/>
                  <bond atomRefs2="a18 a37" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a39" order="S"/>
                  <bond atomRefs2="a19 a38" order="S"/>
                  <bond atomRefs2="a20 a41" order="S"/>
                  <bond atomRefs2="a20 a40" order="S"/>
                  <bond atomRefs2="a20 a42" order="S"/>
               </bondArray>
               <formula concise="C10H22ClN2O5PS"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">326.60916099999986</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/C10H22ClN2O5PS/c1-2-10-20(15,16)18-9-5-12-19(14)13(7-4-11)6-3-8-17-19/h12H,2-10H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,19,12,16,15,11,14,13,17,18,1,10,9,5,7,8,4,6,3,2/E:(15,16)/CRV:14.1,15.1,16.1,19.4/rA:42ClSP4OO1OO1O1NNCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s2;s2;s2;s3;s3;s9;s11;s4s12;s9;s10;s1s14;s6s15;s2;s18;s19;s11;s11;s12;s12;s13;s13;s14;s14;s10;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s20;/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-16285.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=000216853-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000216853</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="42">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="42">35 32 31 16 16 16 16 16 14 14 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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="42">34.9688527 31.9720718 30.9737634 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 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="42">3 0 1 0 0 0 0 0 2 2 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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="42">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000338 0.000078 0.093457 0.026530</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">-6.033895e-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">2293.2685768692</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">268</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">604</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">268</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">92</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">92</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Cl"
                                 id="a1"
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                                 y3="-0.080949"
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                                 y3="2.679857"
                                 z3="-0.945333">
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                                 y3="0.070685"
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                                 y3="1.595343"
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                                 id="a14"
                                 x3="-0.391149"
                                 y3="-1.036488"
                                 z3="-0.450842">
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                           <atom elementType="C"
                                 id="a15"
                                 x3="0.017534"
                                 y3="3.074126"
                                 z3="-1.68591">
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                                 id="a16"
                                 x3="-1.032214"
                                 y3="-2.35048"
                                 z3="-0.914742">
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                                 id="a17"
                                 x3="1.319118"
                                 y3="2.968891"
                                 z3="-0.865992">
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                           <atom elementType="C"
                                 id="a18"
                                 x3="3.417457"
                                 y3="-0.548961"
                                 z3="-0.1097">
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                           <atom elementType="C"
                                 id="a19"
                                 x3="3.731927"
                                 y3="-1.614613"
                                 z3="0.938543">
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                                 id="a20"
                                 x3="4.21349"
                                 y3="-2.907183"
                                 z3="0.233498">
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                                 x3="-1.416022"
                                 y3="-0.86112"
                                 z3="1.924697">
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                           <atom elementType="H"
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                                 y3="0.890014"
                                 z3="1.866517">
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                                 id="a23"
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                                 id="a24"
                                 x3="-3.80873"
                                 y3="-0.555645"
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                           <atom elementType="H"
                                 id="a25"
                                 x3="-3.19701"
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                                 z3="1.396564">
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                                 id="a33"
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                                 y3="3.390294"
                                 z3="0.145241">
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                                 id="a35"
                                 x3="2.149131"
                                 y3="3.502929"
                                 z3="-1.366724">
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                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="4.295355"
                                 y3="-0.118807"
                                 z3="-0.61755">
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                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="2.648189"
                                 y3="-0.857239"
                                 z3="-0.83474">
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                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="2.824989"
                                 y3="-1.833156"
                                 z3="1.531545">
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                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="4.504962"
                                 y3="-1.25047"
                                 z3="1.639989">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="3.427231"
                                 y3="-3.313879"
                                 z3="-0.427656">
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                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="5.121868"
                                 y3="-2.729832"
                                 z3="-0.370533">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="4.45491"
                                 y3="-3.675924"
                                 z3="0.988382">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a16" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a10 a29" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a13 a26" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a27" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a30" order="S"/>
                           <bond atomRefs2="a15 a31" order="S"/>
                           <bond atomRefs2="a16 a32" order="S"/>
                           <bond atomRefs2="a16 a33" order="S"/>
                           <bond atomRefs2="a17 a35" order="S"/>
                           <bond atomRefs2="a17 a34" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a36" order="S"/>
                           <bond atomRefs2="a18 a37" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a39" order="S"/>
                           <bond atomRefs2="a19 a38" order="S"/>
                           <bond atomRefs2="a20 a41" order="S"/>
                           <bond atomRefs2="a20 a40" order="S"/>
                           <bond atomRefs2="a20 a42" order="S"/>
                        </bondArray>
                        <formula concise="C10H22ClN2O5PS"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">326.60916099999986</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H22ClN2O5PS/c1-2-10-20(15,16)18-9-5-12-19(14)13(7-4-11)6-3-8-17-19/h12H,2-10H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,19,12,16,15,11,14,13,17,18,1,10,9,5,7,8,4,6,3,2/E:(15,16)/CRV:14.1,15.1,16.1,19.4/rA:42ClSP4OO1OO1O1NNCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s2;s2;s2;s3;s3;s9;s11;s4s12;s9;s10;s1s14;s6s15;s2;s18;s19;s11;s11;s12;s12;s13;s13;s14;s14;s10;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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0.000000 7.802439 7.476578 3.671717 2.052688 4.873833 6.727072 6.543738 8.539786 3.995949 4.260495 3.517939 2.199126 1.102214 5.440215 5.727074 5.916074 6.550842 8.623499 9.177808 10.185101 4.355743 3.860299 2.533735 2.508015 1.801257 0.000000 2.922012 3.241008 3.609113 4.819554 4.155380 3.284123 2.654181 4.854796 2.105544 4.379667 2.605600 4.042288 4.935082 1.105368 4.778938 2.182812 4.492221 3.237329 3.505412 4.274402 2.316323 2.931949 4.684939 4.241134 5.176630 5.935303 0.000000 2.986144 3.538329 2.784481 4.393810 2.770846 2.624025 3.648186 5.054378 2.126250 3.587887 3.390330 4.610592 5.033974 1.103495 3.712417 2.162911 3.773513 3.423061 4.288659 4.864067 3.597603 3.729632 5.511679 4.747190 5.314072 6.020063 1.787369 0.000000 7.375343 5.191954 2.372272 2.543634 3.519175 3.924151 5.058377 5.884044 3.569511 1.021521 3.909891 4.104044 3.088138 4.677137 2.140920 5.835234 3.148743 6.563365 7.625471 8.760495 4.980884 3.587183 4.794388 4.833550 2.611745 3.849110 5.179946 4.552846 0.000000 7.764929 4.957245 3.640603 4.542466 4.034358 3.352875 5.541438 5.282089 4.846368 2.111560 5.567157 6.164075 5.346533 5.403607 1.107743 6.637226 2.154528 6.145655 7.501495 8.544935 6.495635 5.162549 6.915315 6.821880 4.906311 6.139534 5.876718 4.802785 2.331128 0.000000 6.194645 4.413069 2.857919 4.289563 2.753345 2.544709 5.086974 5.155950 3.932002 2.114826 5.026705 5.823496 5.310424 4.133160 1.106398 5.221846 2.174998 5.117070 6.498325 7.324939 5.815575 4.892590 6.734722 6.272995 5.187598 6.192208 4.747551 3.342870 2.931183 1.776197 0.000000 2.441084 5.805598 4.103204 4.809446 4.236591 5.498049 5.100081 7.421284 2.760451 5.588296 3.294978 3.947383 5.014505 2.210815 6.326805 1.100069 6.553468 5.552065 5.615653 5.869636 2.860295 4.257510 4.674872 3.437617 5.738136 5.691763 2.576277 3.104032 6.274941 7.373007 6.092378 0.000000 2.449663 5.905068 3.447435 4.474328 2.924863 5.064058 5.639842 7.477320 2.821656 5.002880 4.000699 4.624745 5.206235 2.194032 5.539130 1.098980 6.033708 5.561466 6.041329 6.206046 4.018986 4.872425 5.595399 4.170418 5.934580 5.890760 3.103195 2.477961 5.794223 6.527128 5.037064 1.820515 0.000000 7.176355 2.848693 4.075695 5.075538 5.009503 2.141525 3.344344 2.981951 4.338799 2.690653 4.587556 5.583878 5.275006 4.730702 2.185028 6.238316 1.106035 4.543928 5.679549 6.996221 5.283274 3.803946 6.076400 6.447783 4.630999 6.273446 4.696588 4.356136 3.039076 2.607074 3.086113 6.832495 6.566150 0.000000 7.317715 3.288885 4.755276 6.056893 5.155947 2.118394 4.421157 3.196293 5.240526 3.462771 5.883013 6.953019 6.602949 5.281872 2.197603 6.677398 1.106730 4.427931 5.831701 6.921837 6.526001 5.291952 7.599085 7.672982 6.105029 7.588644 5.371224 4.553069 4.010470 2.410020 2.602201 7.484407 6.857139 1.806463 0.000000 5.291490 2.426200 6.408373 8.007135 6.553787 3.125882 3.759015 2.889630 5.756783 6.164903 6.364490 7.878958 8.352977 4.778415 5.443893 5.783743 4.295764 1.101657 2.230765 2.916509 6.295544 6.047693 8.444624 8.330493 8.180812 9.448603 4.274993 4.176621 7.037171 6.258763 5.299874 6.546866 6.372515 4.762589 4.276039 0.000000 3.594903 2.435573 5.035482 6.648175 5.098801 2.587152 3.252893 3.721251 4.230506 5.219084 5.012726 6.494674 7.062682 3.068727 4.806295 3.972598 4.050516 1.101132 2.211930 2.791697 4.912466 4.958915 7.166083 6.795304 7.089158 8.128083 2.685144 2.499345 6.168753 5.805516 4.533291 4.775415 4.569103 4.603892 4.420761 1.818133 0.000000 4.143855 2.962910 6.241812 7.494403 6.748485 4.254417 2.726858 4.113309 4.857707 6.527287 4.938434 6.430464 7.413269 3.861099 6.505016 4.596734 5.574539 2.166532 1.105418 2.183208 4.368707 4.809852 6.753797 6.761013 7.406235 8.440700 2.842730 4.034696 7.305748 7.522445 6.546569 4.873406 5.577398 5.652893 6.109873 3.117624 2.565731 0.000000 5.593102 3.081345 7.440583 8.783812 7.917435 4.672548 3.453700 3.541437 6.274116 7.385121 6.377507 7.897814 8.732705 5.328158 7.064046 6.196531 5.850859 2.176280 1.105536 2.192686 5.940598 6.027913 8.183856 8.351267 8.559608 9.798452 4.392699 5.239713 8.146169 7.960330 7.144836 6.592690 7.092872 5.908719 6.097956 2.533985 3.118737 1.781458 0.000000 3.198099 4.548576 7.027410 8.504707 6.957169 5.171748 4.881634 5.677820 5.849220 7.582366 6.440409 7.864724 8.786189 4.446018 7.349547 4.588250 6.641497 2.783157 2.201555 1.104866 5.916645 6.607861 8.417939 7.925880 8.985105 9.781375 3.862408 4.293855 8.521099 8.379542 7.002827 5.102443 5.329675 7.098084 6.998876 3.316351 2.609158 2.528578 3.113570 0.000000 4.925023 4.631561 8.110100 9.665271 8.085773 5.513304 5.340368 5.282604 7.076109 8.331163 7.616484 9.121022 9.937617 5.767774 7.840304 6.189733 6.868903 2.780153 2.211183 1.105196 7.176641 7.558968 9.625754 9.335179 9.971359 10.988113 5.120514 5.434006 9.253611 8.765348 7.550155 6.770614 6.893508 7.304995 6.976881 2.749835 3.137066 3.114094 2.571242 1.793368 0.000000 4.688727 5.039660 8.302887 9.673980 8.463533 6.176810 5.203481 5.877946 6.970361 8.716449 7.244547 8.687853 9.730360 5.702831 8.509131 5.957114 7.577959 3.472750 2.184992 1.104127 6.577815 7.263644 9.048732 8.837328 9.826790 10.731329 4.871449 5.712209 9.582898 9.514467 8.329613 6.259107 6.836447 7.839176 7.899308 3.906092 3.812217 2.519417 2.511956 1.786719 1.785097 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C10H22ClN2O5PS</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="Cl"
                                 id="a1"
                                 x3="-1.457652"
                                 y3="3.601905"
                                 z3="-0.820971">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="-2.031132"
                                 y3="-1.726011"
                                 z3="0.480361">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="P"
                                 id="a3"
                                 x3="2.437959"
                                 y3="0.054299"
                                 z3="-0.730594">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="3.978932"
                                 y3="0.119761"
                                 z3="0.093599">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="2.320355"
                                 y3="0.734617"
                                 z3="-2.164221">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-0.780841"
                                 y3="-1.655038"
                                 z3="-0.924679">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-1.353293"
                                 y3="-1.087402"
                                 z3="1.810115">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-2.651239"
                                 y3="-3.221667"
                                 z3="0.568394">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="1.375393"
                                 y3="0.836825"
                                 z3="0.406552">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a10"
                                 x3="2.275699"
                                 y3="-1.68376"
                                 z3="-0.762724">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.560441"
                                 y3="0.618928"
                                 z3="1.862902">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.015106"
                                 y3="0.913382"
                                 z3="2.284479">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="4.013625"
                                 y3="-0.015624"
                                 z3="1.57795">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="0.104286"
                                 y3="1.401163"
                                 z3="-0.085403">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.386949"
                                 y3="-2.38651"
                                 z3="-1.697195">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="0.252905"
                                 y3="2.905667"
                                 z3="-0.344482">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="0.063447"
                                 y3="-2.862465"
                                 z3="-1.065316">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.261047"
                                 y3="-0.462582"
                                 z3="-0.33143">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-4.055823"
                                 y3="0.274737"
                                 z3="0.744679">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-4.909789"
                                 y3="1.386762"
                                 z3="0.085991">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="0.871562"
                                 y3="1.302638"
                                 z3="2.38965">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.262753"
                                 y3="-0.412828"
                                 z3="2.148049">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="3.118846"
                                 y3="0.768508"
                                 z3="3.377938">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="3.259931"
                                 y3="1.965734"
                                 z3="2.05134">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="3.812667"
                                 y3="-1.073675"
                                 z3="1.850331">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="5.056609"
                                 y3="0.229001"
                                 z3="1.837218">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-0.679212"
                                 y3="1.213369"
                                 z3="0.67137">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-0.198425"
                                 y3="0.901697"
                                 z3="-1.021673">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="3.066206"
                                 y3="-2.206469"
                                 z3="-0.381437">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="1.908351"
                                 y3="-3.278095"
                                 z3="-2.097579">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="1.165548"
                                 y3="-1.732984"
                                 z3="-2.562066">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="0.558246"
                                 y3="3.469693"
                                 z3="0.54927">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="0.911959"
                                 y3="3.109766"
                                 z3="-1.199905">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="0.257346"
                                 y3="-3.327059"
                                 z3="-0.080497">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-0.45153"
                                 y3="-3.590205"
                                 z3="-1.721094">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-3.858198"
                                 y3="-1.110609"
                                 z3="-0.992581">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-2.592375"
                                 y3="0.191997"
                                 z3="-0.911856">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-3.36169"
                                 y3="0.726691"
                                 z3="1.476707">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-4.704718"
                                 y3="-0.429802"
                                 z3="1.296739">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-4.268694"
                                 y3="2.130214"
                                 z3="-0.420968">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-5.619483"
                                 y3="0.973778"
                                 z3="-0.653762">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-5.496425"
                                 y3="1.913579"
                                 z3="0.858919">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a16" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a10 a29" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a13 a26" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a27" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a30" order="S"/>
                           <bond atomRefs2="a15 a31" order="S"/>
                           <bond atomRefs2="a16 a32" order="S"/>
                           <bond atomRefs2="a16 a33" order="S"/>
                           <bond atomRefs2="a17 a35" order="S"/>
                           <bond atomRefs2="a17 a34" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a36" order="S"/>
                           <bond atomRefs2="a18 a37" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a39" order="S"/>
                           <bond atomRefs2="a19 a38" order="S"/>
                           <bond atomRefs2="a20 a41" order="S"/>
                           <bond atomRefs2="a20 a40" order="S"/>
                           <bond atomRefs2="a20 a42" order="S"/>
                        </bondArray>
                        <formula concise="C10H22ClN2O5PS"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">326.60916099999986</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H22ClN2O5PS/c1-2-10-20(15,16)18-9-5-12-19(14)13(7-4-11)6-3-8-17-19/h12H,2-10H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,19,12,16,15,11,14,13,17,18,1,10,9,5,7,8,4,6,3,2/E:(15,16)/CRV:14.1,15.1,16.1,19.4/rA:42ClSP4OO1OO1O1NNCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s2;s2;s2;s3;s3;s9;s11;s4s12;s9;s10;s1s14;s6s15;s2;s18;s19;s11;s11;s12;s12;s13;s13;s14;s14;s10;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2960028 0.1929818 0.1476917</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= 15576 NPrTT= 75174 LenC2= 13514 LenP2D= 40068.</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= 268 RedAO= T EigKep= 3.53D-03 NBF= 268</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268</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= 258 259 260 260 260 MxSgAt= 42 MxSgA2= 42.</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">-2076.82712852803</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2077.01533960500</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.188211076967</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2074.26071807789</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">2.754621527109</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2077.13658995782</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-2.875871879931</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2075.55977513511</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.576814822718</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2077.65151004890</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-2.091734913794</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2077.67602975376</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.024519704864</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2077.70830937689</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.032279623130</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2077.73693874517</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.028629368275</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2077.73929161983</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002352874657</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2077.73963909672</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000347476896</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2077.73965747959</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000018382867</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2077.73966320328</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005723692</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2077.73994382395</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000280620669</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2077.73994302121</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000802745</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2077.73994434554</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001324330</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2077.73994450170</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000156162</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2077.73994456040</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000058703</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2077.73994459356</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000033159</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2077.73994459525</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001686</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2077.73994459535</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000098</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2077.73994459535</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000004</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2077.73994459534</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000009</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">-2077.73994460</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">2.070132979870e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-9.490417183796e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.049275682462e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=659645267.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      237766 IEndB=      237766 NGot=   939524096 MDV=   289611250</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   289611250 LenY=   289538985</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  36046 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    42.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     43 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=111111111111111111111111111111111111111111</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= 939523404 using IRadAn= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Generate precomputed XC quadrature information.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Keep J ints in memory in canonical form, NReq=659419925.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 1 NMatS0= 36046 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Symmetry not used in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">126 vectors produced by pass 0 Test12= 1.62D-14 1.00D-09 XBig12= 3.31D+02 6.60D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 126 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">126 vectors produced by pass 1 Test12= 1.62D-14 1.00D-09 XBig12= 2.92D+02 3.52D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">126 vectors produced by pass 2 Test12= 1.62D-14 1.00D-09 XBig12= 7.16D-01 1.52D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">126 vectors produced by pass 3 Test12= 1.62D-14 1.00D-09 XBig12= 1.84D-04 1.24D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">84 vectors produced by pass 4 Test12= 1.62D-14 1.00D-09 XBig12= 1.84D-08 1.71D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">9 vectors produced by pass 5 Test12= 1.62D-14 1.00D-09 XBig12= 2.86D-12 3.43D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 1.62D-14 1.00D-09 XBig12= 6.19D-16 2.84D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 3.91D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 600 with 129 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 198.48 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">229.646 -19.315 194.859 5.177 4.924 170.930</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">373.335 -7.946 358.074 5.859 -1.051 369.692</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">PT4368.500S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-11-21T22:38:48.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="92">-100.68531 -88.31179 -76.49516 -18.80870 -18.78893 -18.78826 -18.78414 -18.73151 -14.01810 -14.01339 -9.97321 -9.96705 -9.96363 -9.95262 -9.94983 -9.94245 -9.94169 -9.93156 -9.91566 -9.90702 -9.16386 -7.90292 -6.98915 -6.97647 -6.97593 -6.46464 -5.92278 -5.92161 -5.91963 -4.68185 -4.68027 -4.68005 -1.00037 -0.94985 -0.92564 -0.90037 -0.88285 -0.84156 -0.82643 -0.76420 -0.76330 -0.72424 -0.69839 -0.67672 -0.66402 -0.61733 -0.60928 -0.58939 -0.56252 -0.55957 -0.55687 -0.51565 -0.48830 -0.47496 -0.46644 -0.46255 -0.45244 -0.44916 -0.44406 -0.42218 -0.42013 -0.41216 -0.40519 -0.40417 -0.39762 -0.38592 -0.38224 -0.37679 -0.37307 -0.36681 -0.35229 -0.35028 -0.34417 -0.33960 -0.33494 -0.33168 -0.32621 -0.31989 -0.31650 -0.28396 -0.27651 -0.27052 -0.26312 -0.25974 -0.25650 -0.25290 -0.25113 -0.24628 -0.24040 -0.23405 -0.22022 -0.19493</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="176">-0.12729 -0.07323 -0.03409 -0.02122 -0.01865 0.00122 0.00605 0.04570 0.05032 0.05714 0.06818 0.07425 0.08455 0.09104 0.10057 0.10213 0.10307 0.10597 0.11035 0.11186 0.11623 0.11770 0.12515 0.13509 0.14037 0.14884 0.15235 0.15792 0.15880 0.16623 0.17224 0.17531 0.18051 0.18361 0.19037 0.19415 0.19987 0.20389 0.20539 0.21733 0.21928 0.23284 0.24420 0.24562 0.25538 0.25827 0.26606 0.27086 0.28269 0.28596 0.28932 0.28997 0.29396 0.30717 0.31324 0.31607 0.33401 0.33944 0.34400 0.35800 0.35955 0.37149 0.38993 0.39402 0.39759 0.40334 0.41340 0.42300 0.43471 0.44961 0.46325 0.47155 0.49499 0.49619 0.50985 0.53608 0.54909 0.56928 0.59455 0.61147 0.63469 0.64059 0.64488 0.65535 0.68131 0.69360 0.70356 0.71060 0.72188 0.72392 0.73280 0.75214 0.76175 0.76965 0.78357 0.80952 0.82678 0.82766 0.84997 0.85589 0.86091 0.87427 0.88678 0.89390 0.90576 0.91076 0.92073 0.92869 0.94247 0.95899 0.96804 0.97373 0.97929 1.00641 1.00834 1.02020 1.03621 1.05451 1.05977 1.07349 1.08484 1.09735 1.10040 1.11240 1.11540 1.13357 1.13594 1.13705 1.14401 1.15123 1.17651 1.21514 1.22495 1.27886 1.30994 1.34536 1.36247 1.37080 1.41271 1.45366 1.47524 1.61463 1.64270 1.67328 4.67398 4.70202 4.79808 5.06250 5.07856 5.15240 5.90892 5.92701 5.93955 6.27123 7.26517 8.66138 22.45966 22.46214 22.46656 22.49006 22.55916 22.57585 22.59059 22.61571 22.62111 22.64816 31.45677 31.51111 41.38591 41.39557 41.47300 41.49835 41.52634 166.63173 191.48711 217.53301</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="42">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="42">Cl S P O O O O O N N 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</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="42">-0.097867 1.029397 1.414121 -0.501702 -0.617274 -0.424140 -0.527277 -0.516363 -0.510691 -0.711839 -0.339956 -0.363413 -0.311257 -0.297487 -0.356150 -0.555667 -0.193620 -0.561324 -0.323291 -0.664556 0.229221 0.248039 0.204845 0.230858 0.193736 0.240593 0.237083 0.261430 0.343719 0.221373 0.270111 0.255720 0.305913 0.223876 0.221931 0.289237 0.298341 0.241948 0.229346 0.236138 0.214060 0.232839</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="20">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="20">Cl S P O O O O O N N C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="20">-0.097867 1.029397 1.414121 -0.501702 -0.617274 -0.424140 -0.527277 -0.516363 -0.510691 -0.368121 0.137304 0.072289 0.123072 0.201026 0.135334 0.005966 0.252187 0.026254 0.148003 0.018482</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-3.28034545e-01 -7.09706474e-01 1.13879154e+00</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.29645855e+02 -1.93154408e+01 1.94858509e+02 5.17668191e+00 4.92376721e+00 1.70929882e+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">-17.2249 -10.1575 -4.6905 0.0013 0.0016 0.0021 6.0147 18.7890 29.8834</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="120">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="120">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="120">-11.5418 18.4967 29.7556 33.8794 39.6192 43.5273 58.7706 65.9555 71.2957 82.7157 91.3311 94.0222 111.0698 158.5642 164.3769 197.4488 208.4016 220.8304 226.9857 232.7107 240.9724 253.9161 256.3394 271.0286 277.6687 286.1115 306.1416 326.4943 361.1933 378.4356 400.0379 422.0674 434.7386 443.6838 492.4268 533.4617 555.4027 589.9957 598.1303 641.3949 666.9517 734.2029 752.6863 776.5856 826.4710 836.1754 838.0955 852.3375 867.1790 898.4442 904.3202 915.0188 923.5722 939.4759 992.9229 1007.6997 1031.3384 1044.2113 1047.8416 1056.9962 1068.7701 1074.4409 1079.8529 1099.0841 1108.0043 1123.8282 1149.2761 1194.7656 1209.1846 1211.4489 1218.2787 1235.1642 1239.3465 1249.0118 1254.3529 1270.9113 1286.1774 1299.6886 1328.5134 1343.6107 1347.2049 1349.7701 1353.7781 1355.6606 1368.9131 1383.5798 1393.5112 1420.1231 1436.6446 1449.4679 1450.7956 1456.4854 1459.6941 1475.0577 1475.3496 1477.6181 1478.0474 1488.0363 2955.9277 2961.4939 2985.5015 2985.9072 2993.8777 2995.8445 3006.2496 3009.2979 3050.2747 3050.6579 3052.3826 3061.4118 3064.4760 3064.6977 3066.5118 3076.8498 3083.5510 3088.5365 3091.5006 3145.1465 3161.1499 3558.9658</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="120">5.3780 5.1483 5.1800 4.0246 3.6852 4.2090 5.0227 2.7503 5.0381 3.5605 3.9140 3.1709 2.9289 4.6655 4.6530 5.5043 3.8451 1.6413 2.4002 3.6160 3.0398 3.2021 4.5445 3.7978 2.7969 5.0911 2.1663 2.2858 4.1282 4.1869 6.0838 5.0978 5.3773 4.2209 6.1464 2.1015 4.2732 5.5310 5.7593 8.1253 5.2339 4.0661 1.0951 1.1442 3.1214 3.2487 9.8945 1.3543 1.5212 2.2888 1.7991 2.9370 2.3864 4.4395 2.9228 1.5838 3.2884 5.5240 3.2182 2.1208 1.4528 2.7997 2.2816 1.8870 2.1921 3.6122 1.8115 1.3346 1.4016 1.1953 1.7525 1.2267 1.2969 1.2194 1.1130 1.2464 1.1081 1.2463 1.3562 1.2353 1.3058 1.3668 1.2713 1.2360 1.3149 1.2127 1.1811 1.1061 1.0925 1.0922 1.0741 1.0818 1.0843 1.0624 1.0567 1.0463 1.0730 1.0920 1.0673 1.0678 1.0569 1.0360 1.0598 1.0613 1.0599 1.0599 1.0953 1.1029 1.0567 1.1022 1.1056 1.0618 1.0980 1.1025 1.0991 1.1006 1.1013 1.1106 1.1130 1.0765</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="120">0.0004 0.0010 0.0027 0.0027 0.0034 0.0047 0.0102 0.0070 0.0151 0.0144 0.0192 0.0165 0.0213 0.0691 0.0741 0.1264 0.0984 0.0472 0.0729 0.1154 0.1040 0.1216 0.1759 0.1644 0.1271 0.2455 0.1196 0.1436 0.3173 0.3533 0.5736 0.5351 0.5988 0.4896 0.8781 0.3524 0.7766 1.1344 1.2140 1.9694 1.3717 1.2914 0.3655 0.4066 1.2562 1.3383 4.0948 0.5797 0.6740 1.0885 0.8668 1.4488 1.1993 2.3086 1.6978 0.9475 2.0608 3.5488 2.0818 1.3961 0.9778 1.9042 1.5675 1.3430 1.5856 2.6879 1.4098 1.1224 1.2074 1.0336 1.5325 1.1026 1.1737 1.1208 1.0317 1.1862 1.0801 1.2403 1.4102 1.3139 1.3964 1.4672 1.3728 1.3384 1.4517 1.3678 1.3514 1.3143 1.3285 1.3520 1.3320 1.3521 1.3612 1.3619 1.3552 1.3460 1.3811 1.4246 5.4944 5.5177 5.5502 5.4419 5.5967 5.6122 5.6439 5.6550 6.0043 6.0477 5.8007 6.0866 6.1175 5.8758 6.0832 6.1497 6.1573 6.1854 6.2014 6.4726 6.5530 8.0339</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="120">2.0301 0.4009 7.7610 2.7545 2.1421 1.3697 0.3269 0.6075 1.0768 1.6034 2.1919 2.4351 0.3663 0.8679 14.7559 3.8252 0.8183 0.9573 3.4447 9.9247 35.4563 21.4192 2.9080 2.2592 7.0161 14.7740 22.3670 23.2592 22.0596 12.0074 31.5359 19.4596 32.9406 1.4032 27.7472 19.3621 74.0252 1.6520 31.7235 49.7478 130.2972 106.4148 12.2890 19.2188 22.6452 90.7597 59.2675 10.5382 25.9045 17.8578 12.7762 47.6159 49.0747 90.2474 35.0676 27.6503 9.2458 42.8169 15.2488 109.6402 23.4031 13.3192 21.4724 18.3146 22.0850 107.1082 47.6931 2.0247 4.0861 15.0333 54.1889 14.6652 4.8923 6.0744 24.3189 12.1515 0.9471 17.4374 6.4634 1.9419 3.8659 3.2386 6.5416 8.9395 6.3969 29.3631 10.0997 10.0843 13.9974 7.9944 16.1592 17.1672 7.5253 4.6520 2.2704 5.8325 30.6221 17.0869 19.9867 62.6685 6.1233 26.4546 80.5499 26.5504 20.5159 7.3914 15.1633 11.3752 4.7485 1.7325 19.2260 22.7875 36.2124 4.0032 34.4237 29.4932 26.9603 0.4363 5.4686 27.5286</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="42">17 16 15 8 8 8 8 8 7 7 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</array>
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               <property>
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</module>
