<?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-KIMIK2031</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000252412</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">7-Feb-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Cl"
                        id="a1"
                        x3="-3.26961"
                        y3="2.0800"
                        z3="-3.20037"/>
                  <atom elementType="Cl"
                        id="a2"
                        x3="1.43949"
                        y3="3.65362"
                        z3="1.86194"/>
                  <atom elementType="Cl"
                        id="a3"
                        x3="-2.65783"
                        y3="0.41703"
                        z3="3.70663"/>
                  <atom elementType="Cl"
                        id="a4"
                        x3="1.63907"
                        y3="0.52248"
                        z3="-3.70624"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-3.40381"
                        y3="2.37157"
                        z3="0.05612"/>
                  <atom elementType="O"
                        id="a6"
                        x3="3.32552"
                        y3="2.6060"
                        z3="-0.55428"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.45869"
                        y3="-2.4776"
                        z3="-0.20054"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.80199"
                        y3="-2.32465"
                        z3="0.70642"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.29965"
                        y3="-3.70102"
                        z3="0.22142"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.76454"
                        y3="-3.51866"
                        z3="0.53084"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.26624"
                        y3="-1.19626"
                        z3="-0.15909"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.50683"
                        y3="-1.0183"
                        z3="0.40301"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.43076"
                        y3="-3.98202"
                        z3="-0.76246"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.87845"
                        y3="-3.5145"
                        z3="1.5731"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.04953"
                        y3="-0.86961"
                        z3="0.95877"/>
                  <atom elementType="C"
                        id="a16"
                        x3="1.99825"
                        y3="-0.75248"
                        z3="-0.88516"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-1.19172"
                        y3="-0.29983"
                        z3="-1.23247"/>
                  <atom elementType="C"
                        id="a18"
                        x3="1.63647"
                        y3="-0.0456"
                        z3="1.40151"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-2.75925"
                        y3="0.33171"
                        z3="1.01382"/>
                  <atom elementType="C"
                        id="a20"
                        x3="2.57957"
                        y3="0.47923"
                        z3="-1.1930"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-1.87046"
                        y3="0.9275"
                        z3="-1.20544"/>
                  <atom elementType="C"
                        id="a22"
                        x3="2.2548"
                        y3="1.1879"
                        z3="1.14248"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-2.66732"
                        y3="1.22198"
                        z3="-0.08138"/>
                  <atom elementType="C"
                        id="a24"
                        x3="2.70687"
                        y3="1.44332"
                        z3="-0.16697"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-1.70236"
                        y3="1.88678"
                        z3="-2.33043"/>
                  <atom elementType="C"
                        id="a26"
                        x3="2.40983"
                        y3="2.18371"
                        z3="2.23834"/>
                  <atom elementType="C"
                        id="a27"
                        x3="-3.59861"
                        y3="0.68466"
                        z3="2.19481"/>
                  <atom elementType="C"
                        id="a28"
                        x3="3.02475"
                        y3="0.78973"
                        z3="-2.58073"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-0.11269"
                        y3="-2.65286"
                        z3="-1.25117"/>
                  <atom elementType="H"
                        id="a30"
                        x3="0.45406"
                        y3="-2.31268"
                        z3="1.77072"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-0.63954"
                        y3="-4.59098"
                        z3="0.29623"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-1.71332"
                        y3="-3.55202"
                        z3="1.23802"/>
                  <atom elementType="H"
                        id="a33"
                        x3="1.18975"
                        y3="-4.46647"
                        z3="0.60302"/>
                  <atom elementType="H"
                        id="a34"
                        x3="2.20152"
                        y3="-3.51226"
                        z3="-0.48631"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-3.1030"
                        y3="-3.11914"
                        z3="-0.85866"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-2.05251"
                        y3="-4.20982"
                        z3="-1.7654"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-3.03692"
                        y3="-4.8351"
                        z3="-0.43779"/>
                  <atom elementType="H"
                        id="a38"
                        x3="3.56405"
                        y3="-4.35633"
                        z3="1.42266"/>
                  <atom elementType="H"
                        id="a39"
                        x3="2.4832"
                        y3="-3.59224"
                        z3="2.5922"/>
                  <atom elementType="H"
                        id="a40"
                        x3="3.47351"
                        y3="-2.59407"
                        z3="1.52195"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-2.10295"
                        y3="-1.56098"
                        z3="1.80337"/>
                  <atom elementType="H"
                        id="a42"
                        x3="1.9035"
                        y3="-1.50671"
                        z3="-1.66973"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-0.57675"
                        y3="-0.54388"
                        z3="-2.10312"/>
                  <atom elementType="H"
                        id="a44"
                        x3="1.24126"
                        y3="-0.2424"
                        z3="2.40038"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-0.95384"
                        y3="1.54257"
                        z3="-3.07618"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-1.38941"
                        y3="2.89314"
                        z3="-1.98739"/>
                  <atom elementType="H"
                        id="a47"
                        x3="3.46104"
                        y3="2.50872"
                        z3="2.3703"/>
                  <atom elementType="H"
                        id="a48"
                        x3="2.04828"
                        y3="1.80129"
                        z3="3.21512"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-4.50652"
                        y3="0.05335"
                        z3="2.25933"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-3.90956"
                        y3="1.75225"
                        z3="2.18573"/>
                  <atom elementType="H"
                        id="a51"
                        x3="3.84835"
                        y3="0.13092"
                        z3="-2.91734"/>
                  <atom elementType="H"
                        id="a52"
                        x3="3.3445"
                        y3="1.84797"
                        z3="-2.69776"/>
                  <atom elementType="H"
                        id="a53"
                        x3="-3.41538"
                        y3="2.92753"
                        z3="-0.76343"/>
                  <atom elementType="H"
                        id="a54"
                        x3="3.22521"
                        y3="3.34128"
                        z3="0.10141"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a25" order="S"/>
                  <bond atomRefs2="a2 a26" order="S"/>
                  <bond atomRefs2="a3 a27" order="S"/>
                  <bond atomRefs2="a4 a28" order="S"/>
                  <bond atomRefs2="a5 a23" order="S"/>
                  <bond atomRefs2="a5 a53" order="S"/>
                  <bond atomRefs2="a6 a24" order="S"/>
                  <bond atomRefs2="a6 a54" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a29" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a30" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a31" order="S"/>
                  <bond atomRefs2="a9 a32" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a33" order="S"/>
                  <bond atomRefs2="a10 a34" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a17" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a13 a35" order="S"/>
                  <bond atomRefs2="a13 a36" order="S"/>
                  <bond atomRefs2="a13 a37" order="S"/>
                  <bond atomRefs2="a14 a40" order="S"/>
                  <bond atomRefs2="a14 a38" order="S"/>
                  <bond atomRefs2="a14 a39" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a41" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a16 a42" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a17 a43" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a18 a44" order="S"/>
                  <bond atomRefs2="a19 a27" order="S"/>
                  <bond atomRefs2="a19 a23" order="S"/>
                  <bond atomRefs2="a20 a28" order="S"/>
                  <bond atomRefs2="a20 a24" order="S"/>
                  <bond atomRefs2="a21 a25" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a22 a26" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a25 a45" order="S"/>
                  <bond atomRefs2="a25 a46" order="S"/>
                  <bond atomRefs2="a26 a48" order="S"/>
                  <bond atomRefs2="a26 a47" order="S"/>
                  <bond atomRefs2="a27 a50" order="S"/>
                  <bond atomRefs2="a27 a49" order="S"/>
                  <bond atomRefs2="a28 a52" order="S"/>
                  <bond atomRefs2="a28 a51" order="S"/>
               </bondArray>
               <formula concise="C22H26Cl4O2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">438.0461999999997</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/C22H26Cl4O2/c1-3-19(13-5-15(9-23)21(27)16(6-13)10-24)20(4-2)14-7-17(11-25)22(28)18(8-14)12-26/h5-8,19-20,27-28H,3-4,9-12H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,14,9,10,15,17,16,18,27,25,28,26,11,12,19,21,20,22,7,8,23,24,3,1,4,2,5,6/E:(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)/CRV:5.3,6.3,7.3,8.3,13.3,14.3,15.3,16.3,17.3,18.3,21.3,22.3/rA:54ClClClClOOCCCCC3C3CCC3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s8;s7;s8;s9;s10;s11;s12;s11;s12;s15;s16;s17;s18;s5s19s21;s6s20s22;s1s21;s2s22;s3s19;s4s20;s7;s8;s9;s9;s10;s10;s13;s13;s13;s14;s14;s14;s15;s16;s17;s18;s25;s25;s26;s26;s27;s27;s28;s28;s5;s6;/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-24247.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=000252412.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">000252412</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="54">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="54">35 35 35 35 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="54">34.9688527 34.9688527 34.9688527 34.9688527 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="54">3 3 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="54">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="55">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="55">1 2 3 4 5 5 6 6 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 13 14 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 25 25 26 26 27 27 28 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="55">25 26 27 28 23 53 24 54 8 9 11 29 10 12 30 13 31 32 14 33 34 15 17 16 18 35 36 37 38 39 40 19 41 20 42 21 43 22 44 23 27 24 28 23 25 24 26 45 46 47 48 49 50 51 52</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="55">1.8029 1.8011 1.8006 1.8051 1.3722 0.9904 1.3728 0.9903 1.5605 1.5434 1.5152 1.1199 1.5437 1.5151 1.1198 1.5253 1.1106 1.1076 1.5255 1.1108 1.1071 1.4035 1.4005 1.4041 1.4 1.098 1.0958 1.0957 1.0961 1.0958 1.0972 1.3964 1.0928 1.3964 1.0924 1.4028 1.0935 1.4039 1.0921 1.4144 1.4913 1.4137 1.4901 1.409 1.488 1.4086 1.4888 1.1113 1.1083 1.1082 1.1095 1.1077 1.112 1.1071 1.1117</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="55">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="98">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="98">23 24 8 8 8 9 9 11 7 7 7 10 10 12 7 7 7 13 13 31 8 8 8 14 14 33 7 7 15 8 8 16 9 9 9 35 35 36 10 10 10 38 38 39 11 11 19 12 12 20 11 11 21 12 12 22 15 15 23 16 16 24 17 17 23 18 18 24 5 5 19 6 6 20 1 1 1 21 21 45 2 2 2 22 22 47 3 3 3 19 19 49 4 4 4 20 20 51</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="98">5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="98">53 54 9 11 29 11 29 29 10 12 30 12 30 30 13 31 32 31 32 32 14 33 34 33 34 34 15 17 17 16 18 18 35 36 37 36 37 37 38 39 40 39 40 40 19 41 41 20 42 42 21 43 43 22 44 44 23 27 27 24 28 28 23 25 25 24 26 26 19 21 21 20 22 22 21 45 46 45 46 46 22 47 48 47 48 48 19 49 50 49 50 50 20 51 52 51 52 52</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="98">113.1812 113.3535 111.0376 109.3775 108.1181 111.8679 107.5034 108.8246 111.2115 110.1176 107.6028 110.736 108.066 109.0066 111.9479 109.2548 110.3529 109.6701 109.8688 105.5435 112.0544 109.2646 110.2524 109.6191 109.846 105.5979 121.0686 119.4712 119.4184 120.6496 119.9553 119.366 111.4533 111.8825 111.2575 107.1267 107.4028 107.4757 111.1541 111.8281 111.4967 107.3839 107.3775 107.3658 121.0157 119.7104 119.273 120.9942 119.8563 119.1296 121.3002 119.8229 118.8628 121.3086 119.5795 119.109 118.5521 121.3935 120.0544 118.6236 120.897 120.4593 118.157 119.6582 122.1622 118.1759 119.8497 121.9738 114.5109 123.9585 121.5298 114.4195 124.0881 121.4752 109.6154 107.1527 107.3069 112.568 112.5362 107.3838 109.6301 107.2524 106.8406 112.4944 112.5528 107.7794 109.6128 107.1344 107.1967 111.8745 112.2197 108.5692 108.6926 107.0617 107.2236 112.4215 112.4781 108.6929</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="98">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="133">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="133">53 53 54 54 9 9 9 11 11 11 29 29 29 8 8 8 11 11 11 29 29 29 8 8 9 9 29 29 7 7 7 12 12 12 30 30 30 7 7 10 10 30 30 7 7 7 31 31 31 32 32 32 8 8 8 33 33 33 34 34 34 7 7 17 17 7 7 15 15 8 8 18 18 8 8 16 16 11 11 41 41 12 12 42 42 11 11 43 43 12 12 44 44 15 15 27 27 15 15 15 23 23 23 16 16 28 28 16 16 16 24 24 24 17 17 25 25 17 17 17 23 23 23 18 18 26 26 18 18 18 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="133">5 5 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="133">23 23 24 24 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 17 17 17 17 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 27 27 27 27 27 27 24 24 24 24 28 28 28 28 28 28 23 23 23 23 25 25 25 25 25 25 24 24 24 24 26 26 26 26 26 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="133">19 21 20 22 10 12 30 10 12 30 10 12 30 13 31 32 13 31 32 13 31 32 15 17 15 17 15 17 14 33 34 14 33 34 14 33 34 16 18 16 18 16 18 35 36 37 35 36 37 35 36 37 38 39 40 38 39 40 38 39 40 19 41 19 41 21 43 21 43 20 42 20 42 22 44 22 44 23 27 23 27 24 28 24 28 23 25 23 25 24 26 24 26 5 21 5 21 3 49 50 3 49 50 6 22 6 22 4 51 52 4 51 52 5 19 5 19 1 45 46 1 45 46 6 20 6 20 2 47 48 2 47 48</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="133">-172.9056 7.4054 166.8278 -14.6673 64.6774 -172.1864 -53.4951 -171.3839 -48.2476 70.4437 -53.0263 70.1099 -171.1987 -172.2897 -50.6099 65.0055 65.2026 -173.1176 -57.5021 -54.2129 67.4669 -176.9177 -75.2241 102.4093 48.2253 -134.1413 166.8596 -15.5069 -170.1827 -48.4905 67.1395 67.0363 -171.2715 -55.6415 -52.2902 69.402 -174.9679 -59.7266 118.2984 63.6874 -118.2876 -177.554 0.4709 -58.5828 61.3384 -178.4301 179.9763 -60.1025 60.1291 64.3966 -175.6822 -55.4507 -178.8648 61.129 -59.0903 59.6464 -60.3598 179.4209 -55.9568 -175.9631 63.8176 177.9169 -1.7428 0.2823 -179.3775 -176.8027 1.8161 0.8701 179.4889 176.2499 -2.111 -1.7866 179.8525 -178.4051 0.9765 -0.3547 179.0268 -0.3589 179.7374 179.3023 -0.6014 2.1426 -176.2338 -179.4848 2.1389 -1.8799 176.4315 179.4883 -2.2003 2.0258 -178.266 -177.3586 2.3496 179.5962 -0.7065 -0.4988 179.1986 48.2744 -70.4167 167.2608 -131.6279 109.681 -12.6415 178.1462 -0.402 -3.4701 177.9817 54.0415 -64.2964 172.615 -124.3051 117.357 -5.7316 -178.5299 1.8021 3.2035 -176.4645 114.4633 -4.6913 -126.2084 -67.2953 173.55 52.0329 179.9505 -1.6457 0.2488 178.6526 -115.4566 125.3006 3.3061 64.2402 -55.0026 -176.9971</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="133">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">296</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">324</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301.basis" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="ernie">
                     <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                     <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                     <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                  <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                  <module cmlx:templateRef="natoms">
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">54</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</scalar>
                     <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                     <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l302.basis" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 27966 NPrTT= 136122 LenC2= 23637 LenP2D= 69804.</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= 364 RedAO= T EigKep= 3.46D-04 NBF= 364</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 364 1.00D-06 EigRej= -1.00D+00 NBFU= 364</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 19 out of a maximum of 296</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
                            size="156">0.00209 0.00289 0.00313 0.00428 0.00434 0.00495 0.00716 0.01032 0.01102 0.01210 0.01379 0.01545 0.01594 0.01630 0.01638 0.01674 0.01711 0.01831 0.01990 0.01999 0.02040 0.02051 0.02073 0.02082 0.02087 0.02099 0.02327 0.02475 0.02716 0.02815 0.03002 0.03475 0.03614 0.04290 0.04667 0.04781 0.04805 0.04913 0.05482 0.05512 0.05523 0.05567 0.05584 0.05655 0.05929 0.06617 0.06770 0.06849 0.06939 0.07534 0.07602 0.08040 0.08273 0.08448 0.08604 0.12295 0.12303 0.14195 0.14968 0.15546 0.15816 0.15953 0.15981 0.15992 0.15996 0.15998 0.16000 0.16000 0.16000 0.16001 0.16005 0.16012 0.16031 0.16036 0.16053 0.16077 0.16161 0.16616 0.17518 0.18309 0.18942 0.20952 0.22044 0.22105 0.22749 0.22868 0.23172 0.23289 0.23455 0.23473 0.23585 0.23872 0.24765 0.24830 0.24883 0.24974 0.24994 0.25073 0.25768 0.25896 0.26268 0.27623 0.28887 0.29018 0.29436 0.29932 0.30074 0.30821 0.31116 0.31610 0.31639 0.32221 0.32391 0.32438 0.32514 0.32528 0.32613 0.32762 0.32791 0.32826 0.32834 0.32872 0.32908 0.32996 0.33156 0.33450 0.33879 0.34031 0.34121 0.34146 0.34151 0.34161 0.34269 0.34529 0.34568 0.34595 0.34637 0.36112 0.38130 0.41194 0.41290 0.42882 0.43281 0.44303 0.44454 0.45197 0.45268 0.45779 0.46014 0.46257 0.48606 0.48989 0.49574 0.50274 0.51411 0.55004</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-2.64625805D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00096573 0.00000037</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000025 0.00000006</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
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                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000111 0.000022 0.004853 0.000966</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">-3.460185e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="55">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="55">1 2 3 4 5 5 6 6 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 13 14 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 25 25 26 26 27 27 28 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="55">25 26 27 28 23 53 24 54 8 9 11 29 10 12 30 13 31 32 14 33 34 15 17 16 18 35 36 37 38 39 40 19 41 20 42 21 43 22 44 23 27 24 28 23 25 24 26 45 46 47 48 49 50 51 52</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="55">1.9563 1.9604 1.9462 1.9439 1.3952 0.9989 1.3983 0.9992 1.5908 1.5538 1.5315 1.1109 1.5535 1.5316 1.1109 1.5441 1.1058 1.1094 1.5447 1.1055 1.1093 1.4135 1.4154 1.414 1.4155 1.1045 1.1065 1.1054 1.1053 1.1065 1.1044 1.4153 1.0973 1.4157 1.0971 1.4151 1.0972 1.4159 1.097 1.4214 1.4908 1.4204 1.4916 1.4262 1.4918 1.4256 1.4923 1.0974 1.1008 1.1002 1.0977 1.0984 1.0966 1.0984 1.0963</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="55">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="98">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="98">23 24 8 8 8 9 9 11 7 7 7 10 10 12 7 7 7 13 13 31 8 8 8 14 14 33 7 7 15 8 8 16 9 9 9 35 35 36 10 10 10 38 38 39 11 11 19 12 12 20 11 11 21 12 12 22 15 15 23 16 16 24 17 17 23 18 18 24 5 5 19 6 6 20 1 1 1 21 21 45 2 2 2 22 22 47 3 3 3 19 19 49 4 4 4 20 20 51</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="98">5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="98">53 54 9 11 29 11 29 29 10 12 30 12 30 30 13 31 32 31 32 32 14 33 34 33 34 34 15 17 17 16 18 18 35 36 37 36 37 37 38 39 40 39 40 40 19 41 41 20 42 42 21 43 43 22 44 44 23 27 27 24 28 28 23 25 25 24 26 26 19 21 21 20 22 22 21 45 46 45 46 46 22 47 48 47 48 48 19 49 50 49 50 50 20 51 52 51 52 52</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="98">110.8038 110.7987 112.6043 109.0548 106.7563 112.6744 107.5908 107.8724 112.5643 109.0794 106.7171 112.8364 107.5183 107.8237 113.2606 109.2954 109.548 108.6976 109.618 106.172 113.3549 109.192 109.6391 108.646 109.6579 106.0877 121.1077 120.762 117.6971 121.3373 120.6256 117.668 111.4617 110.9824 110.9429 107.595 107.9821 107.7131 110.9275 110.9411 111.4622 107.7195 107.9939 107.6362 122.3378 119.8326 117.7981 122.2426 119.8264 117.8547 121.9691 119.3803 118.5213 122.063 119.4417 118.4837 118.6687 120.9471 120.3119 118.7324 121.0252 120.1164 118.8475 120.2723 120.5953 118.7398 120.1867 121.0722 117.7165 121.8711 120.4031 117.5042 122.0112 120.4845 111.8798 104.36 101.5755 113.489 113.4361 111.1 111.5058 101.087 103.3061 114.5311 113.2529 111.9021 110.1949 102.4154 103.4295 113.9134 113.3436 112.4077 110.0599 102.8288 103.1955 113.7501 113.4818 112.4002</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="98">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="132">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="132">53 53 54 54 9 9 9 11 11 11 29 29 29 8 8 8 11 11 11 29 29 29 8 8 9 9 29 29 7 7 7 12 12 12 30 30 30 7 7 10 10 30 30 7 7 7 31 31 31 32 32 32 8 8 8 33 33 33 34 34 34 7 7 17 17 7 7 15 15 8 8 18 18 8 8 16 16 11 11 41 41 12 12 42 42 11 11 43 43 12 12 44 44 15 15 27 27 15 15 15 23 23 23 16 16 28 28 16 16 16 24 24 24 17 17 25 25 17 17 17 23 23 23 18 18 26 26 18 18 18 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="132">5 5 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="132">23 23 24 24 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 17 17 17 17 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 27 27 27 27 27 27 24 24 24 24 28 28 28 28 28 28 23 23 23 23 25 25 25 25 25 25 24 24 24 24 26 26 26 26 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="132">19 21 20 22 10 12 30 10 12 30 10 12 30 13 31 32 13 31 32 13 31 32 15 17 15 17 15 17 14 33 34 14 33 34 14 33 34 16 18 16 18 16 18 35 36 37 35 36 37 35 36 37 38 39 40 38 39 40 38 39 40 19 41 19 41 21 43 21 43 20 42 20 42 22 44 22 44 23 27 23 27 24 28 24 28 23 25 23 25 24 26 24 26 5 21 5 21 3 49 50 3 49 50 6 22 6 22 4 51 52 4 51 52 5 19 5 19 1 45 46 1 45 46 6 20 6 20 2 47 48 2 47</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="132">-159.1493 21.9517 154.3748 -25.5724 60.2419 -173.7128 -57.4778 -173.914 -47.8687 68.3664 -57.6133 68.432 -175.333 -177.226 -55.8805 60.0612 58.9114 -179.7431 -63.8014 -59.8639 61.4815 177.4232 -70.4331 101.8391 55.3706 -132.3573 173.9814 -13.7464 -177.8206 -56.552 59.2812 58.1883 179.4569 -64.7099 -60.5753 60.6933 176.5265 -73.6371 99.225 52.2513 -134.8865 170.837 -16.3008 -61.2357 58.6749 178.39 177.0832 -63.0062 56.7088 61.4383 -178.6511 -58.936 178.3964 58.7107 -61.2245 56.8214 -62.8643 177.2005 -58.7158 -178.4015 61.6633 171.747 -6.1645 -0.7545 -178.666 -170.57 5.2332 1.9587 177.7618 170.8398 -5.9159 -2.226 -178.9816 -172.8365 5.9022 0.281 179.0198 0.7571 -176.1607 178.7091 1.7913 1.8031 -174.1221 178.6197 2.6945 -3.1185 170.7889 -178.9564 -5.049 1.9984 -177.6094 -176.752 3.6402 179.1697 -1.9144 -3.8923 175.0236 78.6747 -35.7623 -165.9677 -98.1927 147.3703 17.1649 -179.3609 0.5872 -3.3976 176.5504 82.0959 -32.6707 -162.8424 -93.7734 151.4601 21.2884 -178.0666 3.0636 8.0463 -170.8235 123.1308 5.36 -122.6794 -63.0693 179.1599 51.1205 177.5203 -2.4253 -2.8755 177.1789 -121.598 124.384 -5.5862 58.8035 -55.2145</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="132">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="-3.269606"
                                 y3="2.080005"
                                 z3="-3.200373">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="1.439486"
                                 y3="3.653618"
                                 z3="1.86194">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a3"
                                 x3="-2.657831"
                                 y3="0.417026"
                                 z3="3.706633">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a4"
                                 x3="1.639068"
                                 y3="0.522483"
                                 z3="-3.706237">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-3.403806"
                                 y3="2.371574"
                                 z3="0.056122">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="3.325523"
                                 y3="2.605998"
                                 z3="-0.554276">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.458688"
                                 y3="-2.477596"
                                 z3="-0.200536">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.801991"
                                 y3="-2.32465"
                                 z3="0.706419">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.299649"
                                 y3="-3.701017"
                                 z3="0.22142">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.764538"
                                 y3="-3.518659"
                                 z3="0.530839">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.266244"
                                 y3="-1.196259"
                                 z3="-0.159087">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.506833"
                                 y3="-1.018301"
                                 z3="0.403005">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.43076"
                                 y3="-3.982022"
                                 z3="-0.762457">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.878451"
                                 y3="-3.514499"
                                 z3="1.573095">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.049529"
                                 y3="-0.869609"
                                 z3="0.958773">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="1.998249"
                                 y3="-0.752482"
                                 z3="-0.885156">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-1.191721"
                                 y3="-0.299834"
                                 z3="-1.232473">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="1.636474"
                                 y3="-0.045604"
                                 z3="1.40151">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-2.759247"
                                 y3="0.331706"
                                 z3="1.013819">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="2.579567"
                                 y3="0.479232"
                                 z3="-1.192996">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-1.870462"
                                 y3="0.927499"
                                 z3="-1.20544">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="2.254795"
                                 y3="1.187902"
                                 z3="1.142476">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-2.667324"
                                 y3="1.221984"
                                 z3="-0.081375">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="2.706874"
                                 y3="1.443321"
                                 z3="-0.166966">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-1.70236"
                                 y3="1.886776"
                                 z3="-2.33043">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="2.409829"
                                 y3="2.183705"
                                 z3="2.238335">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-3.598612"
                                 y3="0.68466"
                                 z3="2.194806">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="3.024749"
                                 y3="0.789733"
                                 z3="-2.580734">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-0.112694"
                                 y3="-2.652862"
                                 z3="-1.251165">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="0.454056"
                                 y3="-2.312681"
                                 z3="1.770715">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-0.639538"
                                 y3="-4.590982"
                                 z3="0.296229">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-1.713323"
                                 y3="-3.552017"
                                 z3="1.238017">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="1.189752"
                                 y3="-4.466465"
                                 z3="0.603024">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="2.201524"
                                 y3="-3.512259"
                                 z3="-0.486314">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-3.102996"
                                 y3="-3.119144"
                                 z3="-0.858655">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-2.052513"
                                 y3="-4.209819"
                                 z3="-1.765403">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-3.036924"
                                 y3="-4.835095"
                                 z3="-0.437787">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="3.564049"
                                 y3="-4.35633"
                                 z3="1.422656">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="2.483201"
                                 y3="-3.592235"
                                 z3="2.592195">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="3.473505"
                                 y3="-2.594071"
                                 z3="1.521948">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-2.102947"
                                 y3="-1.560977"
                                 z3="1.803369">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="1.903497"
                                 y3="-1.506707"
                                 z3="-1.669726">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-0.576753"
                                 y3="-0.543875"
                                 z3="-2.103124">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="1.241259"
                                 y3="-0.242399"
                                 z3="2.40038">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-0.953844"
                                 y3="1.542565"
                                 z3="-3.076176">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-1.389409"
                                 y3="2.893144"
                                 z3="-1.987386">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="3.461039"
                                 y3="2.508721"
                                 z3="2.370299">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="2.048279"
                                 y3="1.801292"
                                 z3="3.21512">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-4.506517"
                                 y3="0.053354"
                                 z3="2.25933">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-3.90956"
                                 y3="1.752249"
                                 z3="2.185725">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="3.848352"
                                 y3="0.130924"
                                 z3="-2.917344">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="3.344496"
                                 y3="1.847971"
                                 z3="-2.697759">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="-3.415384"
                                 y3="2.927525"
                                 z3="-0.763432">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="3.225207"
                                 y3="3.341283"
                                 z3="0.101413">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a25" order="S"/>
                           <bond atomRefs2="a2 a26" order="S"/>
                           <bond atomRefs2="a3 a27" order="S"/>
                           <bond atomRefs2="a4 a28" order="S"/>
                           <bond atomRefs2="a5 a23" order="S"/>
                           <bond atomRefs2="a5 a53" order="S"/>
                           <bond atomRefs2="a6 a24" order="S"/>
                           <bond atomRefs2="a6 a54" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a29" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a30" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a31" order="S"/>
                           <bond atomRefs2="a9 a32" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a33" order="S"/>
                           <bond atomRefs2="a10 a34" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a13 a35" order="S"/>
                           <bond atomRefs2="a13 a36" order="S"/>
                           <bond atomRefs2="a13 a37" order="S"/>
                           <bond atomRefs2="a14 a40" order="S"/>
                           <bond atomRefs2="a14 a38" order="S"/>
                           <bond atomRefs2="a14 a39" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a41" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a16 a42" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a17 a43" order="S"/>
                           <bond atomRefs2="a18 a22" order="S"/>
                           <bond atomRefs2="a18 a44" order="S"/>
                           <bond atomRefs2="a19 a27" order="S"/>
                           <bond atomRefs2="a19 a23" order="S"/>
                           <bond atomRefs2="a20 a28" order="S"/>
                           <bond atomRefs2="a20 a24" order="S"/>
                           <bond atomRefs2="a21 a25" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a22 a26" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a25 a45" order="S"/>
                           <bond atomRefs2="a25 a46" order="S"/>
                           <bond atomRefs2="a26 a48" order="S"/>
                           <bond atomRefs2="a26 a47" order="S"/>
                           <bond atomRefs2="a27 a50" order="S"/>
                           <bond atomRefs2="a27 a49" order="S"/>
                           <bond atomRefs2="a28 a52" order="S"/>
                           <bond atomRefs2="a28 a51" order="S"/>
                        </bondArray>
                        <formula concise="C22H26Cl4O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">438.0461999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C22H26Cl4O2/c1-3-19(13-5-15(9-23)21(27)16(6-13)10-24)20(4-2)14-7-17(11-25)22(28)18(8-14)12-26/h5-8,19-20,27-28H,3-4,9-12H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,14,9,10,15,17,16,18,27,25,28,26,11,12,19,21,20,22,7,8,23,24,3,1,4,2,5,6/E:(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)/CRV:5.3,6.3,7.3,8.3,13.3,14.3,15.3,16.3,17.3,18.3,21.3,22.3/rA:54ClClClClOOCCCCC3C3CCC3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s8;s7;s8;s9;s10;s11;s12;s11;s12;s15;s16;s17;s18;s5s19s21;s6s20s22;s1s21;s2s22;s3s19;s4s20;s7;s8;s9;s9;s10;s10;s13;s13;s13;s14;s14;s14;s15;s16;s17;s18;s25;s25;s26;s26;s27;s27;s28;s28;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1266474 0.1133249 0.1072815</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="116">-18.79640 -9.97836 -9.97034 -9.96858 -9.95709 -9.95610 -9.94454 -9.92804 -9.92340 -9.91717 -9.91360 -9.91175 -9.91044 -9.91008 -9.90696 -9.90492 -9.90170 -9.90063 -9.90043 -9.89421 -9.89152 -9.87953 -9.87503 -9.18772 -9.17735 -9.17608 -9.16289 -7.01297 -7.00272 -7.00128 -7.00003 -6.99921 -6.98930 -6.98917 -6.98841 -6.98837 -6.98767 -6.97476 -6.97461 -0.99559 -0.98676 -0.82086 -0.81048 -0.80820 -0.79741 -0.78651 -0.77301 -0.75032 -0.71224 -0.71127 -0.70041 -0.68702 -0.67607 -0.63944 -0.62887 -0.62020 -0.61722 -0.60843 -0.58881 -0.56808 -0.55509 -0.54407 -0.53245 -0.52231 -0.51724 -0.50165 -0.49047 -0.46171 -0.45213 -0.43879 -0.43075 -0.42237 -0.41575 -0.41321 -0.41052 -0.40868 -0.40487 -0.40219 -0.39284 -0.39251 -0.38973 -0.38675 -0.38078 -0.37548 -0.37327 -0.36477 -0.36247 -0.35790 -0.35580 -0.35044 -0.34216 -0.33891 -0.33364 -0.32516 -0.31587 -0.31310 -0.31167 -0.30444 -0.30153 -0.29065 -0.28796 -0.28210 -0.27474 -0.27404 -0.27197 -0.26771 -0.26731 -0.26225 -0.25956 -0.25677 -0.24972 -0.24582 -0.23179 -0.21982 -0.20234 -0.19174</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="243">-0.06694 -0.05065 -0.04278 -0.03161 -0.00348 0.00899 0.01298 0.02021 0.02971 0.04344 0.07382 0.07826 0.08054 0.08857 0.09157 0.09326 0.09684 0.10541 0.10586 0.11657 0.12002 0.12859 0.13044 0.13326 0.13658 0.13878 0.14216 0.14750 0.15079 0.15930 0.16163 0.16781 0.16943 0.17203 0.17390 0.17625 0.17731 0.18198 0.18510 0.18834 0.19138 0.19698 0.20242 0.20642 0.20769 0.21187 0.21848 0.22504 0.22914 0.23229 0.23606 0.23899 0.24659 0.25722 0.25773 0.26331 0.26904 0.27054 0.27766 0.28265 0.28407 0.28806 0.29203 0.29677 0.30607 0.31586 0.31686 0.32368 0.32742 0.33302 0.33960 0.34433 0.34480 0.35186 0.35587 0.37126 0.37408 0.38243 0.38350 0.38826 0.39571 0.40037 0.40523 0.41305 0.41500 0.42037 0.42271 0.43163 0.43430 0.43961 0.44477 0.44938 0.45441 0.45632 0.46456 0.47289 0.48010 0.48737 0.49167 0.49804 0.50297 0.51062 0.52789 0.53053 0.54447 0.55245 0.56308 0.56772 0.58125 0.58726 0.59197 0.60426 0.61059 0.61312 0.61632 0.61902 0.62693 0.63768 0.64250 0.65089 0.65855 0.66335 0.67995 0.68342 0.68773 0.69575 0.70179 0.70667 0.71159 0.72081 0.72710 0.73986 0.74685 0.75267 0.76146 0.76274 0.76832 0.77828 0.79306 0.79413 0.81087 0.82246 0.84946 0.86096 0.88840 0.89731 0.90422 0.91737 0.92317 0.93642 0.94424 0.95714 0.96288 0.96396 0.97878 0.98379 0.99262 1.00555 1.01094 1.02226 1.03379 1.04052 1.04604 1.05952 1.07066 1.07839 1.08157 1.09311 1.09762 1.10621 1.11051 1.11278 1.11872 1.13297 1.14980 1.15574 1.16311 1.17605 1.17875 1.18075 1.19339 1.20917 1.21658 1.23438 1.24840 1.25878 1.26823 1.27608 1.28359 1.34197 1.34517 1.38638 1.41623 1.43877 1.48354 1.50589 1.57976 1.72994 1.74618 5.89384 5.89885 5.90244 5.90575 5.91062 5.91410 5.91590 5.92173 5.92615 5.92980 5.94219 5.98725 8.68130 8.70523 8.71779 8.72893 22.30176 22.34987 22.52835 22.54914 22.56152 22.56930 22.58261 22.59462 22.60190 22.61870 22.63509 22.65417 22.67537 22.67990 22.69242 22.69575 22.71814 22.74055 22.74833 22.76070 22.81471 22.85592 41.51582 41.52579 217.56281 217.58978 217.60228 217.61602</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="364">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364</array>
                     <array dataType="xsd:string"
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-191.3427 -186.4493 -206.4999</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">4.2165 2.5507 -0.6189</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">3.4213 8.3147 -11.7359 4.2165 2.5507 -0.6189</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">88.8504 -79.6616 51.0617 28.5385 -10.7243 29.8528 74.4503 -47.0291 -1.3793 16.6255</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-6550.7795 -5433.9702 -5165.9438 96.5143 10.7515 17.2365 99.6357 215.4684 221.0291 -1947.4958 -1967.1917 -1780.5478 119.9056 45.7357 71.4399</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="-3.129137"
                                 y3="2.739211"
                                 z3="-2.862686">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="0.673626"
                                 y3="3.887739"
                                 z3="1.083488">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a3"
                                 x3="-1.908834"
                                 y3="1.20761"
                                 z3="3.796162">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a4"
                                 x3="2.07875"
                                 y3="0.832109"
                                 z3="-3.846376">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-3.100802"
                                 y3="2.531068"
                                 z3="0.313679">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="3.012429"
                                 y3="2.699368"
                                 z3="-0.661985">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.474411"
                                 y3="-2.578592"
                                 z3="-0.245499">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.809434"
                                 y3="-2.463424"
                                 z3="0.686821">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.336493"
                                 y3="-3.830389"
                                 z3="0.077198">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.759042"
                                 y3="-3.684912"
                                 z3="0.547188">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.272518"
                                 y3="-1.2743"
                                 z3="-0.160704">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.511083"
                                 y3="-1.130338"
                                 z3="0.410232">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.549916"
                                 y3="-3.994139"
                                 z3="-0.863537">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.985297"
                                 y3="-3.617461"
                                 z3="1.484046">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-1.977353"
                                 y3="-0.924443"
                                 z3="1.013563">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.252822"
                                 y3="-0.921809"
                                 z3="-0.775434">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-1.194384"
                                 y3="-0.309352"
                                 z3="-1.193213">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="1.311667"
                                 y3="-0.019586"
                                 z3="1.264717">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-2.579975"
                                 y3="0.34457"
                                 z3="1.185054">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="2.748527"
                                 y3="0.352608"
                                 z3="-1.141935">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-1.759314"
                                 y3="0.980957"
                                 z3="-1.057167">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="1.822886"
                                 y3="1.265024"
                                 z3="0.9593">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-2.484499"
                                 y3="1.292879"
                                 z3="0.130602">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="2.523694"
                                 y3="1.449815"
                                 z3="-0.26833">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-1.482267"
                                 y3="2.034513"
                                 z3="-2.076402">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="1.633598"
                                 y3="2.394796"
                                 z3="1.91571">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-3.242924"
                                 y3="0.71121"
                                 z3="2.468961">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="3.414547"
                                 y3="0.56881"
                                 z3="-2.458941">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-0.104865"
                                 y3="-2.685023"
                                 z3="-1.287732">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="0.442319"
                                 y3="-2.443381"
                                 z3="1.735128">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-0.706715"
                                 y3="-4.736419"
                                 z3="0.004427">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-1.684955"
                                 y3="-3.779971"
                                 z3="1.129283">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="1.195848"
                                 y3="-4.610224"
                                 z3="0.768194">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="2.097974"
                                 y3="-3.775286"
                                 z3="-0.505215">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-3.23885"
                                 y3="-3.13421"
                                 z3="-0.787859">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-2.22569"
                                 y3="-4.071131"
                                 z3="-1.918693">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-3.118829"
                                 y3="-4.909755"
                                 z3="-0.618851">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="3.617198"
                                 y3="-4.51745"
                                 z3="1.372672">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="2.6709"
                                 y3="-3.555666"
                                 z3="2.543162">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="3.610399"
                                 y3="-2.732878"
                                 z3="1.268411">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-2.041086"
                                 y3="-1.637773"
                                 z3="1.844944">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="2.414434"
                                 y3="-1.754237"
                                 z3="-1.471471">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-0.622841"
                                 y3="-0.537924"
                                 z3="-2.101477">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="0.726734"
                                 y3="-0.14483"
                                 z3="2.184255">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-0.904422"
                                 y3="1.670779"
                                 z3="-2.935526">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-1.032128"
                                 y3="2.945544"
                                 z3="-1.653158">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="2.565187"
                                 y3="2.890005"
                                 z3="2.22787">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="1.000735"
                                 y3="2.134576"
                                 z3="2.774008">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-3.761685"
                                 y3="-0.125066"
                                 z3="2.956896">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-3.871979"
                                 y3="1.606198"
                                 z3="2.393081">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="3.973194"
                                 y3="-0.304947"
                                 z3="-2.820902">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="4.006306"
                                 y3="1.49066"
                                 z3="-2.503099">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="-3.26885"
                                 y3="2.976996"
                                 z3="-0.56425">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="2.48349"
                                 y3="3.43567"
                                 z3="-0.241805">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a25" order="S"/>
                           <bond atomRefs2="a2 a26" order="S"/>
                           <bond atomRefs2="a3 a27" order="S"/>
                           <bond atomRefs2="a4 a28" order="S"/>
                           <bond atomRefs2="a5 a23" order="S"/>
                           <bond atomRefs2="a5 a53" order="S"/>
                           <bond atomRefs2="a6 a24" order="S"/>
                           <bond atomRefs2="a6 a54" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a29" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a30" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a32" order="S"/>
                           <bond atomRefs2="a9 a31" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a34" order="S"/>
                           <bond atomRefs2="a10 a33" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a13 a36" order="S"/>
                           <bond atomRefs2="a13 a37" order="S"/>
                           <bond atomRefs2="a13 a35" order="S"/>
                           <bond atomRefs2="a14 a39" order="S"/>
                           <bond atomRefs2="a14 a38" order="S"/>
                           <bond atomRefs2="a14 a40" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a41" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a16 a42" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a17 a43" order="S"/>
                           <bond atomRefs2="a18 a22" order="S"/>
                           <bond atomRefs2="a18 a44" order="S"/>
                           <bond atomRefs2="a19 a27" order="S"/>
                           <bond atomRefs2="a19 a23" order="S"/>
                           <bond atomRefs2="a20 a28" order="S"/>
                           <bond atomRefs2="a20 a24" order="S"/>
                           <bond atomRefs2="a21 a25" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a22 a26" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a25 a46" order="S"/>
                           <bond atomRefs2="a25 a45" order="S"/>
                           <bond atomRefs2="a26 a47" order="S"/>
                           <bond atomRefs2="a26 a48" order="S"/>
                           <bond atomRefs2="a27 a49" order="S"/>
                           <bond atomRefs2="a27 a50" order="S"/>
                           <bond atomRefs2="a28 a51" order="S"/>
                           <bond atomRefs2="a28 a52" order="S"/>
                        </bondArray>
                        <formula concise="C22H26Cl4O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">438.0461999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C22H26Cl4O2/c1-3-19(13-5-15(9-23)21(27)16(6-13)10-24)20(4-2)14-7-17(11-25)22(28)18(8-14)12-26/h5-8,19-20,27-28H,3-4,9-12H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,14,9,10,15,17,16,18,27,25,28,26,11,12,19,21,20,22,7,8,23,24,3,1,4,2,5,6/E:(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)/CRV:5.3,6.3,7.3,8.3,13.3,14.3,15.3,16.3,17.3,18.3,21.3,22.3/rA:54ClClClClOOCCCCC3C3CCC3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s8;s7;s8;s9;s10;s11;s12;s11;s12;s15;s16;s17;s18;s5s19s21;s6s20s22;s1s21;s2s22;s3s19;s4s20;s7;s8;s9;s9;s10;s10;s13;s13;s13;s14;s14;s14;s15;s16;s17;s18;s25;s25;s26;s26;s27;s27;s28;s28;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1293650 0.1218622 0.1041157</array>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 336 337 337 337 338 MxSgAt= 54 MxSgA2= 54.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="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= 27966 NPrTT= 136122 LenC2= 23664 LenP2D= 70034.</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= 364 RedAO= T EigKep= 3.96D-04 NBF= 364</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 364 1.00D-06 EigRej= -1.00D+00 NBFU= 364</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= 337 337 338 338 339 MxSgAt= 54 MxSgA2= 54.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-2842.45277468703</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2842.55698907739</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.104214390367</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2842.86573266030</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.308743582905</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2842.83489707087</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.030835589434</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2842.94749428240</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.112597211536</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2842.95543120511</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.007936922705</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2842.95576810104</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000336895938</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2842.95583448315</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000066382107</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2842.95583790076</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003417614</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2842.95594687306</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000108972295</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2842.95595546566</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000008592603</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2842.95595253115</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000002934511</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2842.95595616941</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003638263</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2842.95595624805</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000078639</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2842.95595624967</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001617</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2842.95595625004</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000365</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2842.95595624995</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000085</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2842.95595624994</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000013</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">-2842.95595625</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">2.834053909096e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.372455959840e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">4.539196881813e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      420514 IEndB=      420514 NGot=   939524096 MDV=   939253083</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939253083 LenY=   939120146</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">1.31479522e+00 -4.25697868e-01 3.46040076e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="54">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="54">17 17 17 17 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.035806431 0.010362954 -0.023581090</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.019783424 0.039052546 -0.004972212</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.015017170 -0.004353172 0.035757902</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.024319330 -0.004038871 -0.030934114</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010939817 0.025687506 -0.002957495</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012813494 0.024848311 -0.001217863</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000809425 -0.005104871 0.000195095</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000905579 -0.004054911 0.000287672</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004760342 -0.005297341 0.001110031</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003610690 -0.007242118 0.000270948</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001230124 -0.009377412 -0.005077118</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003215396 -0.008386818 0.006308217</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006479650 -0.001623784 -0.000329490</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006308058 -0.001947830 0.000267917</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001861844 -0.004993758 -0.000742358</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001787992 -0.005054374 0.002867027</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000502366 0.000105136 -0.002624320</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000115324 0.001082607 0.000915534</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000149088 0.001408598 -0.008062818</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003243748 0.000625021 0.007525776</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008524923 -0.003012933 -0.000705167</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000010943 -0.006233809 0.006068476</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002661843 -0.010575623 0.008413336</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001698366 -0.011516034 -0.006629260</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.035475933 0.001908827 0.009078128</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.021762382 -0.025185840 0.016091264</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.024774188 0.013802576 -0.018005652</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.030469885 0.012983166 0.010169990</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001424950 0.001245683 0.005547254</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001897967 0.000202588 -0.005523837</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003868119 0.001494192 -0.001083531</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000333327 0.000810594 0.000147465</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003783150 0.002033259 0.001007974</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000029535 0.001633325 -0.001190462</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002432085 0.003796461 0.000135263</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003567393 -0.001413540 -0.005847435</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003697507 -0.005398168 0.001568492</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004123745 -0.005007221 -0.000463139</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003616929 -0.000487760 0.005940886</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002524960 0.004545424 -0.000564914</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000575257 0.000299689 0.001997006</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000705060 -0.000928662 -0.002018742</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000238944 -0.000316655 -0.000682008</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001198685 -0.000678317 0.002470855</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005058279 0.000514046 0.007103499</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002105592 -0.001434159 -0.001451421</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002792458 0.001110387 -0.000384042</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001615245 0.000083388 -0.007065588</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002848040 0.001386607 0.001043542</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002620452 -0.008840489 -0.001880730</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003491192 0.001017456 -0.000185777</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002481688 -0.008499355 0.002823439</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001875087 -0.001798687 -0.001027691</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003040330 0.000762166 0.000095284</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.039052546</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.009792524</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-2842.99377816910</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2842.99379421756</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000016048461</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2842.99379334304</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000874526</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2842.99379457255</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001229510</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2842.99379461281</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000040259</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2842.99379461650</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003694</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2842.99379461777</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001267</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2842.99379461766</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000105</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2842.99379461775</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000091</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">-2842.99379462</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">9</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">2.832622728175e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.373347568615e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">4.544218855398e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      420514 IEndB=      420514 NGot=   939524096 MDV=   939253083</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939253083 LenY=   939120146</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="364">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364</array>
                     <array dataType="xsd:string" dictRef="x:label" size="364">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="364">-100.704373 -100.696439 -100.683651 -100.681017 -18.801723 -18.797797 -9.986811 -9.982859 -9.976242 -9.968210 -9.961514 -9.958397 -9.939218 -9.934602 -9.934055 -9.930518 -9.924771 -9.924489 -9.924114 -9.921378 -9.921075 -9.920784 -9.920335 -9.920273 -9.904983 -9.903525 -9.889523 -9.887170 -9.182670 -9.174862 -9.161980 -9.159358 -7.007563 -6.999765 -6.995862 -6.994722 -6.988131 -6.987492 -6.986786 -6.984829 -6.974513 -6.974111 -6.971938 -6.971494 -0.983421 -0.980010 -0.811653 -0.803358 -0.781123 -0.775342 -0.768616 -0.755740 -0.745774 -0.717046 -0.710455 -0.706653 -0.692002 -0.683153 -0.644686 -0.634497 -0.628434 -0.623701 -0.618959 -0.594245 -0.570306 -0.558549 -0.547441 -0.540668 -0.527249 -0.519460 -0.502403 -0.495964 -0.463053 -0.459269 -0.441071 -0.437767 -0.419555 -0.417795 -0.414293 -0.412922 -0.407329 -0.404335 -0.401432 -0.395841 -0.387133 -0.384203 -0.381319 -0.378756 -0.376059 -0.372366 -0.369342 -0.363450 -0.360060 -0.351724 -0.347047 -0.344418 -0.341713 -0.339956 -0.331708 -0.322974 -0.318578 -0.314240 -0.310739 -0.304197 -0.296586 -0.291535 -0.289842 -0.282130 -0.281783 -0.273510 -0.269833 -0.268527 -0.262052 -0.257833 -0.252850 -0.250952 -0.248429 -0.239540 -0.234490 -0.211810 -0.205443 -0.091314 -0.083491 -0.074546 -0.068826 -0.030859 -0.023871 -0.006682 -0.004984 0.038357 0.048792 0.067204 0.069171 0.072427 0.079589 0.085432 0.086871 0.092261 0.099771 0.102020 0.114176 0.116720 0.120001 0.122846 0.125290 0.129194 0.133996 0.137621 0.142044 0.145709 0.147595 0.152801 0.153467 0.159253 0.163052 0.165964 0.167524 0.168657 0.169823 0.174313 0.182849 0.186419 0.187863 0.192511 0.195787 0.200311 0.204848 0.209142 0.212966 0.222961 0.225160 0.226481 0.231947 0.232517 0.245403 0.249461 0.255364 0.257592 0.263665 0.265919 0.270884 0.274834 0.277674 0.279600 0.289685 0.293580 0.300991 0.306151 0.312638 0.319901 0.324755 0.331091 0.332163 0.337565 0.340729 0.350815 0.359569 0.366212 0.372605 0.376989 0.379203 0.379575 0.388289 0.389538 0.394725 0.401306 0.406859 0.413750 0.417767 0.422477 0.423430 0.426554 0.433029 0.436863 0.447351 0.453051 0.461835 0.472571 0.475364 0.485023 0.485735 0.500543 0.510894 0.519177 0.532637 0.536874 0.546483 0.556242 0.563611 0.567476 0.572024 0.580277 0.590057 0.593698 0.604338 0.605853 0.616048 0.617449 0.620682 0.637861 0.641807 0.648589 0.657632 0.666855 0.682118 0.692441 0.697950 0.704951 0.711496 0.713884 0.720517 0.725332 0.731773 0.740688 0.743982 0.754742 0.760995 0.775920 0.788898 0.795015 0.797737 0.802796 0.822071 0.832704 0.859456 0.862054 0.881510 0.887348 0.895798 0.909368 0.927259 0.931873 0.942212 0.951222 0.957132 0.977114 0.987697 1.000908 1.012657 1.017050 1.033719 1.040633 1.052511 1.062493 1.066164 1.068411 1.075977 1.078779 1.082079 1.087607 1.095630 1.102755 1.110737 1.117076 1.123043 1.134571 1.137400 1.141471 1.152190 1.158158 1.171702 1.185140 1.186795 1.193703 1.198332 1.211583 1.221135 1.264020 1.264693 1.275182 1.308554 1.312243 1.346398 1.408419 1.417115 1.463989 1.489795 1.564336 1.723171 1.743209 5.899433 5.908936 5.912180 5.915314 5.918297 5.919840 5.924021 5.932844 5.934000 5.936004 5.946179 5.952137 8.658711 8.668979 8.710706 8.712206 22.290106 22.328594 22.514154 22.538783 22.547456 22.554007 22.567366 22.584823 22.601303 22.610319 22.626242 22.632124 22.654150 22.659629 22.665406 22.685678 22.692022 22.708561 22.725957 22.729232 22.788769 22.819020 41.517227 41.524624 217.529647 217.540906 217.587464 217.588447</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="364">137.017127 137.017121 137.017198 137.017202 29.116494 29.116374 15.955011 15.954995 15.957084 15.956967 15.957143 15.957123 15.953718 15.953654 15.953731 15.953636 15.953244 15.953022 15.953793 15.957630 15.953347 15.953419 15.956420 15.954543 15.957791 15.957804 15.957263 15.957256 21.398886 21.398704 21.398784 21.398763 20.481536 20.481347 20.496374 20.498094 20.496107 20.480583 20.498127 20.480588 20.497303 20.497903 20.497228 20.497894 2.555753 2.558669 1.549158 1.634578 2.165937 2.141580 1.797925 2.323295 2.132539 1.729314 2.241787 2.286721 1.690546 1.697855 1.539703 1.899371 1.918125 1.797859 1.823097 1.561718 1.484935 1.526390 1.490399 1.551084 1.581776 1.423061 1.488963 1.419535 1.301271 1.310344 1.229223 1.244828 1.179441 1.157316 1.238175 1.117551 1.132344 1.262260 1.251012 1.330926 1.309782 1.417922 1.375334 1.312044 1.343489 1.612114 1.396962 1.506388 1.710249 1.760467 1.706592 1.449467 1.499109 1.600329 1.324586 1.339561 1.381551 1.797951 1.289995 1.744425 1.203115 1.545726 1.276990 1.563256 1.548223 2.282215 2.296882 2.286951 2.317635 2.084892 2.206193 2.304162 2.295557 1.634185 1.556434 1.719720 1.726213 1.892990 1.933449 2.105391 2.145051 1.858545 1.883578 1.948987 1.930423 1.728043 1.801236 1.133069 1.159667 1.107609 1.428447 1.617823 1.307137 1.311142 1.145620 1.163094 1.399918 1.314865 1.370313 1.421357 1.130947 1.361586 1.266770 1.260568 1.311186 1.353696 1.379340 1.367994 1.504585 1.423680 1.279422 1.086740 1.338231 1.210222 1.433386 1.399342 1.467115 1.414453 1.466984 1.526061 1.285976 1.401064 1.376531 1.438274 1.268267 1.590927 1.317077 1.223057 1.393311 1.427631 1.431520 1.392011 1.274871 1.409247 1.242189 1.323576 1.611578 1.341647 1.399424 1.347132 1.412010 1.928395 1.642043 1.531771 2.168134 1.968325 1.527735 1.682259 1.757339 2.065825 2.042812 1.820530 2.074324 1.873663 1.817638 1.865898 1.974537 1.849741 2.149160 2.139823 2.006797 1.831538 2.136718 1.772454 1.909083 2.431392 2.424702 2.311410 2.411405 2.425923 2.263921 2.171924 1.924863 2.042134 2.456012 1.995549 2.011847 1.889338 2.062617 2.029119 1.970322 2.006850 2.389804 2.431651 2.557189 2.549920 2.156021 2.370586 2.627375 2.615976 2.825758 2.979634 3.124389 2.844061 2.889806 2.862799 2.428931 2.311784 2.544459 2.481674 2.534410 2.504825 2.792023 2.799245 2.876240 2.861639 2.932806 3.002893 2.706141 2.898575 2.864607 2.669043 2.612740 2.593122 2.672279 2.531466 2.601846 2.560941 2.745632 2.762225 2.689782 2.757960 2.859737 2.743514 2.914326 2.773289 2.874862 3.001692 2.982422 2.946501 3.028933 3.039209 3.184081 3.131483 3.027488 2.975839 2.973671 3.115528 3.221403 2.953031 3.053047 3.141020 2.898347 3.073030 3.038030 2.963543 2.808199 2.741492 2.876498 2.819589 2.799271 2.877266 2.787053 2.797662 2.728016 2.894017 2.842692 2.826059 2.716743 2.820732 2.888057 3.003465 2.996570 2.699641 2.748948 2.781273 2.770197 2.939900 2.832682 2.870149 2.847448 3.048798 2.931551 3.180057 5.095529 5.097326 16.522323 16.547035 16.535586 16.527948 16.519191 16.520306 16.532099 16.544293 16.550410 16.541948 16.537100 16.535450 34.755326 34.758843 34.777694 34.776514 57.410473 57.407081 57.418530 57.409129 57.407145 57.409153 57.404558 57.400214 57.399848 57.404073 57.400098 57.402946 57.397548 57.385536 57.394989 57.393101 57.398996 57.376218 57.398613 57.399826 57.385280 57.389889 105.845256 105.844940 561.707939 561.713234 561.778561 561.779570</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">2.832622728175D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT24175.500S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Wed Feb  7 19:32:34 2018</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="364">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="364">1   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S|38  H  1S|2S|39  H  1S|2S|40  H  1S|2S|41  H  1S|2S|42  H  1S|2S|43  H  1S|2S|44  H  1S|2S|45  H  1S|2S|46  H  1S|2S|47  H  1S|2S|48  H  1S|2S|49  H  1S|2S|50  H  1S|2S|51  H  1S|2S|52  H  1S|2S|53  H  1S|2S|54  H  1S|2S</array>
                     <matrix cols="1"
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               <property>
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                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">7.68715225e-01 -1.70960067e+00 6.01086513e-01</array>
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                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.7687152 -1.7096007 0.6010865</array>
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                  <atom elementType="H"
                        id="a33"
                        x3="1.19584827"
                        y3="-4.61022356"
                        z3="0.76819438"/>
                  <atom elementType="H"
                        id="a34"
                        x3="2.0979736"
                        y3="-3.77528602"
                        z3="-0.50521481"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-3.23885035"
                        y3="-3.13421002"
                        z3="-0.78785925"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-2.22569019"
                        y3="-4.07113054"
                        z3="-1.91869341"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-3.11882881"
                        y3="-4.90975506"
                        z3="-0.61885078"/>
                  <atom elementType="H"
                        id="a38"
                        x3="3.61719849"
                        y3="-4.51745013"
                        z3="1.37267181"/>
                  <atom elementType="H"
                        id="a39"
                        x3="2.67090047"
                        y3="-3.55566623"
                        z3="2.54316241"/>
                  <atom elementType="H"
                        id="a40"
                        x3="3.61039949"
                        y3="-2.73287835"
                        z3="1.26841096"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-2.04108565"
                        y3="-1.63777344"
                        z3="1.84494408"/>
                  <atom elementType="H"
                        id="a42"
                        x3="2.41443352"
                        y3="-1.7542373"
                        z3="-1.47147086"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-0.62284092"
                        y3="-0.53792392"
                        z3="-2.10147662"/>
                  <atom elementType="H"
                        id="a44"
                        x3="0.72673363"
                        y3="-0.14483025"
                        z3="2.18425504"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-0.90442183"
                        y3="1.67077932"
                        z3="-2.93552646"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-1.0321281"
                        y3="2.94554363"
                        z3="-1.65315755"/>
                  <atom elementType="H"
                        id="a47"
                        x3="2.56518739"
                        y3="2.89000537"
                        z3="2.22787022"/>
                  <atom elementType="H"
                        id="a48"
                        x3="1.00073467"
                        y3="2.13457641"
                        z3="2.77400802"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-3.76168485"
                        y3="-0.12506574"
                        z3="2.95689642"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-3.8719787"
                        y3="1.60619765"
                        z3="2.39308105"/>
                  <atom elementType="H"
                        id="a51"
                        x3="3.97319385"
                        y3="-0.30494722"
                        z3="-2.82090232"/>
                  <atom elementType="H"
                        id="a52"
                        x3="4.00630649"
                        y3="1.49066044"
                        z3="-2.50309942"/>
                  <atom elementType="H"
                        id="a53"
                        x3="-3.26884963"
                        y3="2.9769964"
                        z3="-0.56425041"/>
                  <atom elementType="H"
                        id="a54"
                        x3="2.48348983"
                        y3="3.43567016"
                        z3="-0.24180497"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a25" order="S"/>
                  <bond atomRefs2="a2 a26" order="S"/>
                  <bond atomRefs2="a3 a27" order="S"/>
                  <bond atomRefs2="a4 a28" order="S"/>
                  <bond atomRefs2="a5 a23" order="S"/>
                  <bond atomRefs2="a5 a53" order="S"/>
                  <bond atomRefs2="a6 a24" order="S"/>
                  <bond atomRefs2="a6 a54" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a29" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a30" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a32" order="S"/>
                  <bond atomRefs2="a9 a31" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a34" order="S"/>
                  <bond atomRefs2="a10 a33" order="S"/>
                  <bond atomRefs2="a11 a17" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a13 a36" order="S"/>
                  <bond atomRefs2="a13 a37" order="S"/>
                  <bond atomRefs2="a13 a35" order="S"/>
                  <bond atomRefs2="a14 a39" order="S"/>
                  <bond atomRefs2="a14 a38" order="S"/>
                  <bond atomRefs2="a14 a40" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a41" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a16 a42" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a17 a43" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a18 a44" order="S"/>
                  <bond atomRefs2="a19 a27" order="S"/>
                  <bond atomRefs2="a19 a23" order="S"/>
                  <bond atomRefs2="a20 a28" order="S"/>
                  <bond atomRefs2="a20 a24" order="S"/>
                  <bond atomRefs2="a21 a25" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a22 a26" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a25 a46" order="S"/>
                  <bond atomRefs2="a25 a45" order="S"/>
                  <bond atomRefs2="a26 a47" order="S"/>
                  <bond atomRefs2="a26 a48" order="S"/>
                  <bond atomRefs2="a27 a49" order="S"/>
                  <bond atomRefs2="a27 a50" order="S"/>
                  <bond atomRefs2="a28 a51" order="S"/>
                  <bond atomRefs2="a28 a52" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">438.0461999999997</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C22H26Cl4O2/c1-3-19(13-5-15(9-23)21(27)16(6-13)10-24)20(4-2)14-7-17(11-25)22(28)18(8-14)12-26/h5-8,19-20,27-28H,3-4,9-12H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,14,9,10,15,17,16,18,27,25,28,26,11,12,19,21,20,22,7,8,23,24,3,1,4,2,5,6/E:(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)/CRV:5.3,6.3,7.3,8.3,13.3,14.3,15.3,16.3,17.3,18.3,21.3,22.3/rA:54ClClClClOOCCCCC3C3CCC3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s8;s7;s8;s9;s10;s11;s12;s11;s12;s15;s16;s17;s18;s5s19s21;s6s20s22;s1s21;s2s22;s3s19;s4s20;s7;s8;s9;s9;s10;s10;s13;s13;s13;s14;s14;s14;s15;s16;s17;s18;s25;s25;s26;s26;s27;s27;s28;s28;s5;s6;/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-KIMIK2031</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000252412</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">7-Feb-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">156</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C22H26Cl4O2)]</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="-3.12914"
                        y3="2.73921"
                        z3="-2.86269"/>
                  <atom elementType="Cl"
                        id="a2"
                        x3="0.67363"
                        y3="3.88774"
                        z3="1.08349"/>
                  <atom elementType="Cl"
                        id="a3"
                        x3="-1.90883"
                        y3="1.20761"
                        z3="3.79616"/>
                  <atom elementType="Cl"
                        id="a4"
                        x3="2.07875"
                        y3="0.83211"
                        z3="-3.84638"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-3.1008"
                        y3="2.53107"
                        z3="0.31368"/>
                  <atom elementType="O"
                        id="a6"
                        x3="3.01243"
                        y3="2.69937"
                        z3="-0.66199"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.47441"
                        y3="-2.57859"
                        z3="-0.2455"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.80943"
                        y3="-2.46342"
                        z3="0.68682"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.33649"
                        y3="-3.83039"
                        z3="0.0772"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.75904"
                        y3="-3.68491"
                        z3="0.54719"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.27252"
                        y3="-1.2743"
                        z3="-0.1607"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.51108"
                        y3="-1.13034"
                        z3="0.41023"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.54992"
                        y3="-3.99414"
                        z3="-0.86354"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.9853"
                        y3="-3.61746"
                        z3="1.48405"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-1.97735"
                        y3="-0.92444"
                        z3="1.01356"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.25282"
                        y3="-0.92181"
                        z3="-0.77543"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-1.19438"
                        y3="-0.30935"
                        z3="-1.19321"/>
                  <atom elementType="C"
                        id="a18"
                        x3="1.31167"
                        y3="-0.01959"
                        z3="1.26472"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-2.57998"
                        y3="0.34457"
                        z3="1.18505"/>
                  <atom elementType="C"
                        id="a20"
                        x3="2.74853"
                        y3="0.35261"
                        z3="-1.14194"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-1.75931"
                        y3="0.98096"
                        z3="-1.05717"/>
                  <atom elementType="C"
                        id="a22"
                        x3="1.82289"
                        y3="1.26502"
                        z3="0.9593"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-2.4845"
                        y3="1.29288"
                        z3="0.1306"/>
                  <atom elementType="C"
                        id="a24"
                        x3="2.52369"
                        y3="1.44982"
                        z3="-0.26833"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-1.48227"
                        y3="2.03451"
                        z3="-2.0764"/>
                  <atom elementType="C"
                        id="a26"
                        x3="1.6336"
                        y3="2.3948"
                        z3="1.91571"/>
                  <atom elementType="C"
                        id="a27"
                        x3="-3.24292"
                        y3="0.71121"
                        z3="2.46896"/>
                  <atom elementType="C"
                        id="a28"
                        x3="3.41455"
                        y3="0.56881"
                        z3="-2.45894"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-0.10487"
                        y3="-2.68502"
                        z3="-1.28773"/>
                  <atom elementType="H"
                        id="a30"
                        x3="0.44232"
                        y3="-2.44338"
                        z3="1.73513"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-0.70672"
                        y3="-4.73642"
                        z3="0.00443"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-1.68496"
                        y3="-3.77997"
                        z3="1.12928"/>
                  <atom elementType="H"
                        id="a33"
                        x3="1.19585"
                        y3="-4.61022"
                        z3="0.76819"/>
                  <atom elementType="H"
                        id="a34"
                        x3="2.09797"
                        y3="-3.77529"
                        z3="-0.50522"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-3.23885"
                        y3="-3.13421"
                        z3="-0.78786"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-2.22569"
                        y3="-4.07113"
                        z3="-1.91869"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-3.11883"
                        y3="-4.90976"
                        z3="-0.61885"/>
                  <atom elementType="H"
                        id="a38"
                        x3="3.6172"
                        y3="-4.51745"
                        z3="1.37267"/>
                  <atom elementType="H"
                        id="a39"
                        x3="2.6709"
                        y3="-3.55567"
                        z3="2.54316"/>
                  <atom elementType="H"
                        id="a40"
                        x3="3.6104"
                        y3="-2.73288"
                        z3="1.26841"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-2.04109"
                        y3="-1.63777"
                        z3="1.84494"/>
                  <atom elementType="H"
                        id="a42"
                        x3="2.41443"
                        y3="-1.75424"
                        z3="-1.47147"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-0.62284"
                        y3="-0.53792"
                        z3="-2.10148"/>
                  <atom elementType="H"
                        id="a44"
                        x3="0.72673"
                        y3="-0.14483"
                        z3="2.18426"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-0.90442"
                        y3="1.67078"
                        z3="-2.93553"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-1.03213"
                        y3="2.94554"
                        z3="-1.65316"/>
                  <atom elementType="H"
                        id="a47"
                        x3="2.56519"
                        y3="2.89001"
                        z3="2.22787"/>
                  <atom elementType="H"
                        id="a48"
                        x3="1.00073"
                        y3="2.13458"
                        z3="2.77401"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-3.76169"
                        y3="-0.12507"
                        z3="2.9569"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-3.87198"
                        y3="1.6062"
                        z3="2.39308"/>
                  <atom elementType="H"
                        id="a51"
                        x3="3.97319"
                        y3="-0.30495"
                        z3="-2.8209"/>
                  <atom elementType="H"
                        id="a52"
                        x3="4.00631"
                        y3="1.49066"
                        z3="-2.5031"/>
                  <atom elementType="H"
                        id="a53"
                        x3="-3.26885"
                        y3="2.9770"
                        z3="-0.56425"/>
                  <atom elementType="H"
                        id="a54"
                        x3="2.48349"
                        y3="3.43567"
                        z3="-0.24181"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a25" order="S"/>
                  <bond atomRefs2="a2 a26" order="S"/>
                  <bond atomRefs2="a3 a27" order="S"/>
                  <bond atomRefs2="a4 a28" order="S"/>
                  <bond atomRefs2="a5 a23" order="S"/>
                  <bond atomRefs2="a5 a53" order="S"/>
                  <bond atomRefs2="a6 a24" order="S"/>
                  <bond atomRefs2="a6 a54" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a29" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a30" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a32" order="S"/>
                  <bond atomRefs2="a9 a31" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a34" order="S"/>
                  <bond atomRefs2="a10 a33" order="S"/>
                  <bond atomRefs2="a11 a17" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a13 a36" order="S"/>
                  <bond atomRefs2="a13 a37" order="S"/>
                  <bond atomRefs2="a13 a35" order="S"/>
                  <bond atomRefs2="a14 a39" order="S"/>
                  <bond atomRefs2="a14 a38" order="S"/>
                  <bond atomRefs2="a14 a40" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a41" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a16 a42" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a17 a43" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a18 a44" order="S"/>
                  <bond atomRefs2="a19 a27" order="S"/>
                  <bond atomRefs2="a19 a23" order="S"/>
                  <bond atomRefs2="a20 a28" order="S"/>
                  <bond atomRefs2="a20 a24" order="S"/>
                  <bond atomRefs2="a21 a25" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a22 a26" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a25 a46" order="S"/>
                  <bond atomRefs2="a25 a45" order="S"/>
                  <bond atomRefs2="a26 a47" order="S"/>
                  <bond atomRefs2="a26 a48" order="S"/>
                  <bond atomRefs2="a27 a49" order="S"/>
                  <bond atomRefs2="a27 a50" order="S"/>
                  <bond atomRefs2="a28 a51" order="S"/>
                  <bond atomRefs2="a28 a52" order="S"/>
               </bondArray>
               <formula concise="C22H26Cl4O2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">438.0461999999997</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/C22H26Cl4O2/c1-3-19(13-5-15(9-23)21(27)16(6-13)10-24)20(4-2)14-7-17(11-25)22(28)18(8-14)12-26/h5-8,19-20,27-28H,3-4,9-12H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,14,9,10,15,17,16,18,27,25,28,26,11,12,19,21,20,22,7,8,23,24,3,1,4,2,5,6/E:(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)/CRV:5.3,6.3,7.3,8.3,13.3,14.3,15.3,16.3,17.3,18.3,21.3,22.3/rA:54ClClClClOOCCCCC3C3CCC3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s8;s7;s8;s9;s10;s11;s12;s11;s12;s15;s16;s17;s18;s5s19s21;s6s20s22;s1s21;s2s22;s3s19;s4s20;s7;s8;s9;s9;s10;s10;s13;s13;s13;s14;s14;s14;s15;s16;s17;s18;s25;s25;s26;s26;s27;s27;s28;s28;s5;s6;/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-25532.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=000252412-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">000252412</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="54">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="54">35 35 35 35 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="54">34.9688527 34.9688527 34.9688527 34.9688527 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="54">3 3 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="54">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000332 0.000087 0.108029 0.023582</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">-3.197118e-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">3513.6403422589</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">364</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">824</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">364</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">121</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">121</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C22H26Cl4O2</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="3.516984"
                                 y3="0.884937"
                                 z3="3.113416">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="2.392425"
                                 y3="1.932315"
                                 z3="-2.270893">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a3"
                                 x3="2.179905"
                                 y3="-2.647305"
                                 z3="-2.709872">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a4"
                                 x3="-1.307877"
                                 y3="3.609238"
                                 z3="2.100663">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="3.630315"
                                 y3="-0.852162"
                                 z3="0.448258">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-0.151573"
                                 y3="3.636372"
                                 z3="-1.527144">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.023124"
                                 y3="-1.828813"
                                 z3="1.083876">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.650835"
                                 y3="-1.425879"
                                 z3="-0.321245">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.424456"
                                 y3="-3.262639"
                                 z3="1.52816">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-4.204054"
                                 y3="-1.45157"
                                 z3="-0.309623">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.505514"
                                 y3="-1.630922"
                                 z3="1.028717">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.081948"
                                 y3="-0.071165"
                                 z3="-0.753737">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.879203"
                                 y3="-3.644346"
                                 z3="2.921426">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-4.832315"
                                 y3="-1.115028"
                                 z3="-1.680018">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="0.314408"
                                 y3="-2.483009"
                                 z3="0.254268">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.493274"
                                 y3="1.131072"
                                 z3="-0.133334">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="0.098385"
                                 y3="-0.495182"
                                 z3="1.619228">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-1.017833"
                                 y3="0.000121"
                                 z3="-1.684468">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="1.690424"
                                 y3="-2.225653"
                                 z3="0.04617">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-1.849354"
                                 y3="2.367347"
                                 z3="-0.380674">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="1.464073"
                                 y3="-0.183359"
                                 z3="1.418697">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-0.370093"
                                 y3="1.220669"
                                 z3="-1.993565">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="2.268566"
                                 y3="-1.077139"
                                 z3="0.651929">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-0.778084"
                                 y3="2.404835"
                                 z3="-1.312646">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="2.013484"
                                 y3="1.123009"
                                 z3="1.884664">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="0.711809"
                                 y3="1.256844"
                                 z3="-3.020752">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="2.507253"
                                 y3="-3.097902"
                                 z3="-0.845073">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-2.219477"
                                 y3="3.593446"
                                 z3="0.383866">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-2.4326"
                                 y3="-1.118183"
                                 z3="1.833194">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-2.309266"
                                 y3="-2.187721"
                                 z3="-1.054082">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-3.527072"
                                 y3="-3.34501"
                                 z3="1.544236">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-2.070664"
                                 y3="-3.997108"
                                 z3="0.775673">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-4.548626"
                                 y3="-2.4553"
                                 z3="0.000262">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-4.58288"
                                 y3="-0.745956"
                                 z3="0.457967">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-0.775055"
                                 y3="-3.627596"
                                 z3="2.94175">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-2.238717"
                                 y3="-2.938984"
                                 z3="3.694484">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-2.210505"
                                 y3="-4.658338"
                                 z3="3.21116">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-5.93513"
                                 y3="-1.1727"
                                 z3="-1.633592">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-4.490359"
                                 y3="-1.824907"
                                 z3="-2.456889">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-4.557521"
                                 y3="-0.098074"
                                 z3="-2.011729">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-0.122016"
                                 y3="-3.361465"
                                 z3="-0.23761">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-3.30348"
                                 y3="1.114049"
                                 z3="0.606125">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-0.51972"
                                 y3="0.204812"
                                 z3="2.195254">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-0.664508"
                                 y3="-0.91747"
                                 z3="-2.170854">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="1.291217"
                                 y3="1.724057"
                                 z3="2.451563">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="2.476977"
                                 y3="1.714874"
                                 z3="1.080544">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="0.541793"
                                 y3="1.973327"
                                 z3="-3.838237">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="0.984869"
                                 y3="0.262746"
                                 z3="-3.39773">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="2.228464"
                                 y3="-4.159655"
                                 z3="-0.80622">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="3.587179"
                                 y3="-2.944874"
                                 z3="-0.731873">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-3.279223"
                                 y3="3.633268"
                                 z3="0.670059">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-1.879172"
                                 y3="4.522301"
                                 z3="-0.088741">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="4.000162"
                                 y3="-0.250832"
                                 z3="1.154988">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="0.788434"
                                 y3="3.506504"
                                 z3="-1.840174">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a25" order="S"/>
                           <bond atomRefs2="a2 a26" order="S"/>
                           <bond atomRefs2="a3 a27" order="S"/>
                           <bond atomRefs2="a4 a28" order="S"/>
                           <bond atomRefs2="a5 a23" order="S"/>
                           <bond atomRefs2="a5 a53" order="S"/>
                           <bond atomRefs2="a6 a24" order="S"/>
                           <bond atomRefs2="a6 a54" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a29" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a30" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a32" order="S"/>
                           <bond atomRefs2="a9 a31" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a34" order="S"/>
                           <bond atomRefs2="a10 a33" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a13 a36" order="S"/>
                           <bond atomRefs2="a13 a37" order="S"/>
                           <bond atomRefs2="a13 a35" order="S"/>
                           <bond atomRefs2="a14 a39" order="S"/>
                           <bond atomRefs2="a14 a38" order="S"/>
                           <bond atomRefs2="a14 a40" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a41" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a16 a42" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a17 a43" order="S"/>
                           <bond atomRefs2="a18 a22" order="S"/>
                           <bond atomRefs2="a18 a44" order="S"/>
                           <bond atomRefs2="a19 a27" order="S"/>
                           <bond atomRefs2="a19 a23" order="S"/>
                           <bond atomRefs2="a20 a28" order="S"/>
                           <bond atomRefs2="a20 a24" order="S"/>
                           <bond atomRefs2="a21 a25" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a22 a26" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a25 a46" order="S"/>
                           <bond atomRefs2="a25 a45" order="S"/>
                           <bond atomRefs2="a26 a47" order="S"/>
                           <bond atomRefs2="a26 a48" order="S"/>
                           <bond atomRefs2="a27 a49" order="S"/>
                           <bond atomRefs2="a27 a50" order="S"/>
                           <bond atomRefs2="a28 a51" order="S"/>
                           <bond atomRefs2="a28 a52" order="S"/>
                        </bondArray>
                        <formula concise="C22H26Cl4O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">438.0461999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C22H26Cl4O2/c1-3-19(13-5-15(9-23)21(27)16(6-13)10-24)20(4-2)14-7-17(11-25)22(28)18(8-14)12-26/h5-8,19-20,27-28H,3-4,9-12H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,14,9,10,15,17,16,18,27,25,28,26,11,12,19,21,20,22,7,8,23,24,3,1,4,2,5,6/E:(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)/CRV:5.3,6.3,7.3,8.3,13.3,14.3,15.3,16.3,17.3,18.3,21.3,22.3/rA:54ClClClClOOCCCCC3C3CCC3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s8;s7;s8;s9;s10;s11;s12;s11;s12;s15;s16;s17;s18;s5s19s21;s6s20s22;s1s21;s2s22;s3s19;s4s20;s7;s8;s9;s9;s10;s10;s13;s13;s13;s14;s14;s14;s15;s16;s17;s18;s25;s25;s26;s26;s27;s27;s28;s28;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1293650 0.1218622 0.1041157</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= 27966 NPrTT= 136122 LenC2= 23664 LenP2D= 70034.</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= 364 RedAO= T EigKep= 3.96D-04 NBF= 364</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 364 1.00D-06 EigRej= -1.00D+00 NBFU= 364</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= 338 338 338 338 339 MxSgAt= 54 MxSgA2= 54.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-2842.51238267817</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2842.58139151257</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.069008834404</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2842.91525827446</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.333866761889</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2842.90063766368</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.014620610787</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2842.97596916207</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.075331498396</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2842.99329229331</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.017323131242</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2842.99359856325</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000306269932</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2842.99367425618</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000075692929</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2842.99367977106</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005514888</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2842.99380725516</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000127484094</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2842.99381540211</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000008146952</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2842.99381284218</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000002559930</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2842.99381602050</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003178317</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2842.99381604201</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000021518</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2842.99381604331</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001295</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2842.99381604330</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000006</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2842.99381604335</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000048</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">-2842.99381604</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">2.832622734095e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.373347583718e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">4.544218944782e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      421114 IEndB=      421114 NGot=   939524096 MDV=   939252483</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939252483 LenY=   939119546</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    54.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     55 centers per pass.</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1002.minotr">
                  <list cmlx:templateRef="l1002">
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="4">Minotr: Closed shell wavefunction.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=11111111111111111111111111111111111111111111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=1111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="3">Direct CPHF calculation.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to electric field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">with respect to dipole field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to nuclear coordinates.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">MDV= 939523188 using IRadAn= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Generate precomputed XC quadrature information.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">IRaf= 750000000 NMat= 165 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 165 NMatS0= 165 NMatT0= 0 NMatD0= 165 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Integrals replicated using symmetry in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 165 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">162 vectors produced by pass 0 Test12= 2.94D-14 1.00D-09 XBig12= 5.71D+02 9.46D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 162 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">162 vectors produced by pass 1 Test12= 2.94D-14 1.00D-09 XBig12= 1.68D+02 1.77D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">162 vectors produced by pass 2 Test12= 2.94D-14 1.00D-09 XBig12= 5.28D-01 4.43D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">162 vectors produced by pass 3 Test12= 2.94D-14 1.00D-09 XBig12= 2.77D-04 1.44D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">110 vectors produced by pass 4 Test12= 2.94D-14 1.00D-09 XBig12= 4.37D-08 1.35D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">9 vectors produced by pass 5 Test12= 2.94D-14 1.00D-09 XBig12= 4.60D-12 2.08D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 2.94D-14 1.00D-09 XBig12= 5.47D-15 4.01D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.78D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 770 with 165 vectors.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">FullF1: Do perturbations 1 to 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Isotropic polarizability for W= 0.000000 285.63 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">310.250 22.554 281.066 -10.037 25.175 265.565</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">582.336 53.895 531.739 -49.372 97.681 504.799</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">PT15993.200S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Wed Feb  7 20:39:33 2018</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="121">-100.70432 -100.69645 -100.68367 -100.68103 -18.80171 -18.79780 -9.98680 -9.98288 -9.97623 -9.96822 -9.96152 -9.95840 -9.93920 -9.93461 -9.93406 -9.93053 -9.92477 -9.92449 -9.92412 -9.92138 -9.92107 -9.92078 -9.92035 -9.92028 -9.90498 -9.90353 -9.88951 -9.88718 -9.18263 -9.17487 -9.16200 -9.15937 -7.00752 -6.99977 -6.99582 -6.99467 -6.98814 -6.98751 -6.98680 -6.98484 -6.97453 -6.97413 -6.97195 -6.97150 -0.98341 -0.98001 -0.81166 -0.80336 -0.78111 -0.77535 -0.76862 -0.75574 -0.74578 -0.71705 -0.71045 -0.70666 -0.69200 -0.68316 -0.64469 -0.63449 -0.62844 -0.62370 -0.61896 -0.59424 -0.57030 -0.55855 -0.54744 -0.54067 -0.52725 -0.51946 -0.50240 -0.49597 -0.46305 -0.45927 -0.44107 -0.43777 -0.41955 -0.41779 -0.41429 -0.41292 -0.40733 -0.40433 -0.40144 -0.39584 -0.38714 -0.38420 -0.38132 -0.37875 -0.37606 -0.37236 -0.36934 -0.36345 -0.36006 -0.35172 -0.34705 -0.34442 -0.34171 -0.33996 -0.33171 -0.32297 -0.31858 -0.31424 -0.31074 -0.30420 -0.29658 -0.29153 -0.28984 -0.28213 -0.28178 -0.27349 -0.26980 -0.26853 -0.26206 -0.25785 -0.25286 -0.25097 -0.24844 -0.23954 -0.23449 -0.21180 -0.20545</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="243">-0.09131 -0.08349 -0.07455 -0.06883 -0.03085 -0.02387 -0.00668 -0.00499 0.03837 0.04879 0.06721 0.06917 0.07242 0.07959 0.08543 0.08687 0.09226 0.09977 0.10203 0.11418 0.11672 0.12000 0.12285 0.12529 0.12920 0.13400 0.13762 0.14204 0.14570 0.14758 0.15280 0.15347 0.15926 0.16304 0.16597 0.16753 0.16866 0.16981 0.17433 0.18285 0.18642 0.18786 0.19251 0.19579 0.20034 0.20485 0.20912 0.21297 0.22296 0.22515 0.22648 0.23195 0.23247 0.24539 0.24947 0.25534 0.25760 0.26368 0.26592 0.27089 0.27486 0.27770 0.27961 0.28968 0.29360 0.30099 0.30617 0.31264 0.31992 0.32479 0.33110 0.33219 0.33756 0.34074 0.35086 0.35958 0.36622 0.37255 0.37701 0.37921 0.37958 0.38827 0.38954 0.39475 0.40131 0.40688 0.41376 0.41777 0.42248 0.42346 0.42653 0.43304 0.43686 0.44731 0.45307 0.46187 0.47258 0.47537 0.48501 0.48574 0.50059 0.51092 0.51918 0.53256 0.53689 0.54648 0.55624 0.56361 0.56748 0.57201 0.58027 0.59007 0.59371 0.60435 0.60585 0.61606 0.61747 0.62069 0.63789 0.64182 0.64858 0.65764 0.66686 0.68212 0.69245 0.69796 0.70494 0.71152 0.71388 0.72053 0.72532 0.73180 0.74069 0.74398 0.75475 0.76099 0.77591 0.78893 0.79500 0.79774 0.80279 0.82210 0.83271 0.85947 0.86205 0.88149 0.88736 0.89580 0.90937 0.92728 0.93187 0.94222 0.95121 0.95714 0.97712 0.98772 1.00091 1.01265 1.01706 1.03371 1.04063 1.05250 1.06250 1.06615 1.06840 1.07597 1.07877 1.08209 1.08760 1.09563 1.10275 1.11072 1.11707 1.12306 1.13456 1.13739 1.14148 1.15219 1.15814 1.17169 1.18515 1.18678 1.19373 1.19832 1.21160 1.22104 1.26402 1.26472 1.27517 1.30855 1.31226 1.34642 1.40841 1.41713 1.46400 1.48983 1.56435 1.72319 1.74322 5.89944 5.90897 5.91220 5.91530 5.91832 5.91984 5.92402 5.93284 5.93398 5.93601 5.94617 5.95216 8.65871 8.66898 8.71072 8.71222 22.29011 22.32859 22.51415 22.53879 22.54745 22.55401 22.56737 22.58482 22.60130 22.61032 22.62625 22.63212 22.65415 22.65963 22.66541 22.68567 22.69202 22.70855 22.72596 22.72923 22.78877 22.81902 41.51724 41.52462 217.52964 217.54090 217.58747 217.58847</array>
                     <module cmlx:templateRef="l601.state">
                        <scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
                     </module>
                     <module cmlx:templateRef="mulliken">
                        <module cmlx:templateRef="l601.mullik">
                           <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                           <list cmlx:templateRef="row">
                              <array dataType="xsd:integer" dictRef="cc:serial" size="54">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="54">Cl Cl Cl Cl O O C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="54">-0.101521 -0.093181 -0.122154 -0.117081 -0.408198 -0.413695 -0.237570 -0.236610 -0.416822 -0.420622 0.579328 0.580479 -0.705237 -0.706539 -0.532848 -0.541089 -0.638856 -0.629139 0.419767 0.420689 0.421641 0.419396 -0.007496 -0.016847 -0.806747 -0.799711 -0.766350 -0.766596 0.211528 0.210657 0.209994 0.196990 0.212142 0.196596 0.235904 0.211937 0.215999 0.216871 0.212146 0.234294 0.246413 0.245539 0.256525 0.262016 0.297891 0.303887 0.299766 0.300817 0.266830 0.305292 0.266221 0.305416 0.363263 0.358676</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="28">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="28">Cl Cl Cl Cl O O C C C C C C C C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="28">-0.101521 -0.093181 -0.122154 -0.117081 -0.044935 -0.055019 -0.026043 -0.025952 -0.009837 -0.011884 0.579328 0.580479 -0.041397 -0.043229 -0.286435 -0.295551 -0.382331 -0.367122 0.419767 0.420689 0.421641 0.419396 -0.007496 -0.016847 -0.204969 -0.199128 -0.194229 -0.194958</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-1.75019229e+00 -8.02814617e-01 -4.08770615e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">3.10249736e+02 2.25542010e+01 2.81065764e+02 -1.00369412e+01 2.51745021e+01 2.65565265e+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">-0.0015 0.0019 0.0021 1.2544 4.7203 6.6438 20.6962 26.2681 31.3296</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="156">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="156">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="156">20.5387 26.2646 31.3131 34.0244 39.0664 42.3083 53.3298 64.6107 69.1780 77.0991 79.5067 90.0381 95.6146 116.4207 136.2075 139.8915 159.0411 161.5206 169.1551 175.1236 181.4541 230.9782 237.9715 249.9376 253.0354 261.8537 264.6943 269.8744 286.1942 303.8164 312.7917 316.5524 353.1291 377.2325 397.3003 406.3429 455.3920 466.3162 477.9875 491.2952 517.3318 522.1068 538.2555 543.9932 550.6791 562.6813 569.9276 575.3921 579.3858 625.2869 633.6540 639.8477 651.2437 659.2157 671.2156 732.0817 734.8205 767.0568 769.6598 801.3655 814.7608 874.0325 884.1394 893.6581 901.0860 909.1025 910.5006 915.4810 928.8662 934.8587 938.9256 970.1654 974.1091 987.0424 998.9520 999.6706 1032.3714 1062.2830 1082.2474 1089.7692 1093.3931 1111.2632 1118.5060 1119.9965 1124.1226 1125.6430 1164.4282 1169.2657 1202.1781 1205.0648 1217.2183 1239.4371 1240.0737 1241.6681 1241.9874 1245.7554 1247.4635 1257.8158 1261.2702 1290.2394 1297.0355 1302.7645 1303.9904 1305.1250 1327.7983 1333.1852 1343.2318 1349.1669 1390.3738 1393.4508 1395.2813 1397.0413 1436.0350 1439.4844 1449.6895 1451.1444 1454.9230 1456.1544 1466.5259 1474.2504 1475.8706 1477.3206 1479.3092 1479.5739 1486.1748 1487.3560 1604.1839 1605.2442 1615.7471 1617.3712 2956.1099 2966.5508 2976.2550 2978.0411 2978.7892 2981.5388 3031.2435 3039.9288 3062.6885 3063.1566 3070.4612 3071.0354 3080.9286 3082.3018 3083.0480 3084.0433 3119.0720 3119.9462 3124.3167 3125.8648 3156.0164 3157.6959 3173.9432 3175.5648 3391.3944 3399.6301</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="156">11.1176 7.8026 10.6675 6.6059 9.5373 8.4545 7.7095 3.6184 6.9881 6.9648 5.4249 2.3610 5.5774 5.4818 6.7834 3.0380 3.1613 3.2749 2.3101 4.6239 5.6442 1.3669 1.3190 2.5122 2.9621 4.2651 5.7982 4.6149 5.5710 3.7146 3.3772 3.3165 4.3879 4.7262 4.0860 3.7884 4.6496 4.0938 4.9074 3.9679 4.0731 4.7666 4.4764 2.3302 2.5925 2.1817 1.9903 3.0664 2.5587 3.8243 2.9998 4.5463 4.6989 4.2160 3.7333 2.8694 2.9523 4.0321 4.2501 1.4434 1.5843 1.8639 1.9164 1.6105 1.7776 1.5926 1.5994 1.6223 1.7427 1.5104 1.5640 3.0185 2.1165 3.6397 3.4052 3.2847 1.9191 1.8815 1.7333 2.2378 2.1804 1.8330 1.2096 1.1233 1.2586 1.2192 1.9031 1.9312 1.7271 1.8080 1.4163 1.1525 1.1452 1.1389 1.2706 1.3055 1.1477 1.6924 1.6910 1.3381 2.1729 1.4031 1.9932 1.4269 1.4978 1.4346 2.0340 2.3368 1.2142 4.3180 1.2525 4.6833 2.8567 2.7665 1.2502 1.1981 1.3604 1.3954 1.0743 1.0445 1.0617 1.0438 2.3605 2.3772 1.0603 1.0710 6.2143 6.1863 6.5771 6.5286 1.0807 1.0745 1.0645 1.0374 1.0369 1.0709 1.0985 1.0948 1.0596 1.0585 1.0996 1.0996 1.0583 1.0999 1.0584 1.0995 1.0905 1.0908 1.0921 1.0923 1.1107 1.1091 1.1109 1.1110 1.0660 1.0663</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="156">0.0028 0.0032 0.0062 0.0045 0.0086 0.0089 0.0129 0.0089 0.0197 0.0244 0.0202 0.0113 0.0300 0.0438 0.0741 0.0350 0.0471 0.0503 0.0389 0.0835 0.1095 0.0430 0.0440 0.0925 0.1117 0.1723 0.2394 0.1980 0.2688 0.2020 0.1947 0.1958 0.3224 0.3963 0.3800 0.3685 0.5681 0.5245 0.6606 0.5643 0.6423 0.7656 0.7641 0.4063 0.4632 0.4070 0.3809 0.5981 0.5061 0.8810 0.7097 1.0966 1.1742 1.0795 0.9910 0.9061 0.9392 1.3978 1.4834 0.5461 0.6197 0.8389 0.8826 0.7578 0.8504 0.7755 0.7812 0.8011 0.8859 0.7777 0.8124 1.6739 1.1833 2.0892 2.0021 1.9340 1.2051 1.2509 1.1961 1.5658 1.5358 1.3337 0.8916 0.8302 0.9371 0.9102 1.5203 1.5557 1.4707 1.5469 1.2364 1.0431 1.0376 1.0345 1.1548 1.1936 1.0522 1.5775 1.5850 1.3124 2.1537 1.4030 1.9968 1.4321 1.5559 1.5023 2.1623 2.5061 1.3830 4.9399 1.4366 5.3855 3.4710 3.3775 1.5480 1.4864 1.6967 1.7433 1.3613 1.3376 1.3626 1.3422 3.0434 3.0662 1.3798 1.3959 9.4221 9.3921 10.1165 10.0621 5.5639 5.5716 5.5555 5.4205 5.4211 5.6087 5.9470 5.9610 5.8558 5.8517 6.1076 6.1099 5.9187 6.1568 5.9272 6.1616 6.2504 6.2561 6.2808 6.2880 6.5179 6.5156 6.5937 6.6009 7.2240 7.2607</array>
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                  <bond atomRefs2="a28 a52" order="S"/>
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               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">438.0461999999997</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C22H26Cl4O2/c1-3-19(13-5-15(9-23)21(27)16(6-13)10-24)20(4-2)14-7-17(11-25)22(28)18(8-14)12-26/h5-8,19-20,27-28H,3-4,9-12H2,1-2H3">
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               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
