<?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-KIMIK2028</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000227107</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">8-Jan-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="4.4861"
                        y3="2.2535"
                        z3="-0.4849"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-5.2671"
                        y3="-0.7840"
                        z3="0.0517"/>
                  <atom elementType="O"
                        id="a3"
                        x3="5.5342"
                        y3="-0.3931"
                        z3="-1.0870"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-2.8255"
                        y3="-0.4717"
                        z3="0.1324"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.9702"
                        y3="0.7740"
                        z3="-0.1822"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.5746"
                        y3="0.7196"
                        z3="0.4530"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.1796"
                        y3="-0.5365"
                        z3="-0.0780"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-4.1796"
                        y3="-0.0659"
                        z3="-0.5277"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.1018"
                        y3="-1.6944"
                        z3="-0.4548"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.6508"
                        y3="-0.6546"
                        z3="0.4855"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.8888"
                        y3="1.9371"
                        z3="0.1781"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-0.6673"
                        y3="-1.8287"
                        z3="0.0890"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-4.3016"
                        y3="1.4433"
                        z3="-0.1846"/>
                  <atom elementType="C"
                        id="a14"
                        x3="0.2328"
                        y3="1.9828"
                        z3="0.1385"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.0435"
                        y3="-0.7058"
                        z3="1.6562"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.3977"
                        y3="0.6846"
                        z3="0.2884"/>
                  <atom elementType="C"
                        id="a17"
                        x3="1.6263"
                        y3="1.9100"
                        z3="0.7495"/>
                  <atom elementType="C"
                        id="a18"
                        x3="2.3664"
                        y3="-1.7969"
                        z3="-0.2896"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-4.2650"
                        y3="-0.2861"
                        z3="-2.0433"/>
                  <atom elementType="C"
                        id="a20"
                        x3="1.6628"
                        y3="-0.9981"
                        z3="1.9937"/>
                  <atom elementType="C"
                        id="a21"
                        x3="3.8722"
                        y3="-1.7904"
                        z3="-0.1153"/>
                  <atom elementType="C"
                        id="a22"
                        x3="3.6447"
                        y3="0.7636"
                        z3="-0.2230"/>
                  <atom elementType="C"
                        id="a23"
                        x3="4.4315"
                        y3="-0.4625"
                        z3="-0.5457"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-1.8109"
                        y3="0.8321"
                        z3="-1.2698"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-0.6778"
                        y3="0.6582"
                        z3="1.5415"/>
                  <atom elementType="H"
                        id="a26"
                        x3="0.2778"
                        y3="-0.3896"
                        z3="-1.1663"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-2.0321"
                        y3="-1.6160"
                        z3="-1.5462"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-2.6639"
                        y3="-2.6120"
                        z3="-0.2441"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-2.6335"
                        y3="2.8459"
                        z3="-0.3767"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-2.8325"
                        y3="2.1767"
                        z3="1.2460"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-0.7063"
                        y3="-2.1267"
                        z3="1.1410"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-0.1927"
                        y3="-2.6586"
                        z3="-0.4459"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-4.9850"
                        y3="1.6144"
                        z3="0.6555"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-4.6969"
                        y3="2.0171"
                        z3="-1.0308"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-0.2791"
                        y3="2.8660"
                        z3="0.5383"/>
                  <atom elementType="H"
                        id="a36"
                        x3="0.3111"
                        y3="2.1247"
                        z3="-0.9472"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-3.6159"
                        y3="-1.6254"
                        z3="1.8255"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-2.1089"
                        y3="-0.8127"
                        z3="2.2121"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-3.5984"
                        y3="0.1108"
                        z3="2.1292"/>
                  <atom elementType="H"
                        id="a40"
                        x3="1.5458"
                        y3="1.8837"
                        z3="1.8434"/>
                  <atom elementType="H"
                        id="a41"
                        x3="2.1382"
                        y3="2.8479"
                        z3="0.5164"/>
                  <atom elementType="H"
                        id="a42"
                        x3="2.1462"
                        y3="-1.7069"
                        z3="-1.3626"/>
                  <atom elementType="H"
                        id="a43"
                        x3="1.9877"
                        y3="-2.7769"
                        z3="0.0244"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-5.2237"
                        y3="0.0803"
                        z3="-2.4301"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-3.4683"
                        y3="0.2213"
                        z3="-2.5937"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-4.2361"
                        y3="-1.3542"
                        z3="-2.2855"/>
                  <atom elementType="H"
                        id="a47"
                        x3="1.2996"
                        y3="-2.0145"
                        z3="2.1789"/>
                  <atom elementType="H"
                        id="a48"
                        x3="2.6748"
                        y3="-0.9400"
                        z3="2.4111"/>
                  <atom elementType="H"
                        id="a49"
                        x3="1.0394"
                        y3="-0.3179"
                        z3="2.5817"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-6.0939"
                        y3="-0.4010"
                        z3="-0.2881"/>
                  <atom elementType="H"
                        id="a51"
                        x3="4.3096"
                        y3="-2.5734"
                        z3="-0.7449"/>
                  <atom elementType="H"
                        id="a52"
                        x3="4.1704"
                        y3="-1.9829"
                        z3="0.9198"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a22" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a2 a50" order="S"/>
                  <bond atomRefs2="a3 a23" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a24" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a6 a25" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a26" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a28" order="S"/>
                  <bond atomRefs2="a9 a27" order="S"/>
                  <bond atomRefs2="a10 a18" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a30" order="S"/>
                  <bond atomRefs2="a11 a29" order="S"/>
                  <bond atomRefs2="a12 a32" order="S"/>
                  <bond atomRefs2="a12 a31" order="S"/>
                  <bond atomRefs2="a13 a33" order="S"/>
                  <bond atomRefs2="a13 a34" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a36" order="S"/>
                  <bond atomRefs2="a14 a35" order="S"/>
                  <bond atomRefs2="a15 a37" order="S"/>
                  <bond atomRefs2="a15 a39" order="S"/>
                  <bond atomRefs2="a15 a38" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a22" order="S"/>
                  <bond atomRefs2="a17 a40" order="S"/>
                  <bond atomRefs2="a17 a41" order="S"/>
                  <bond atomRefs2="a18 a21" order="S"/>
                  <bond atomRefs2="a18 a42" order="S"/>
                  <bond atomRefs2="a18 a43" order="S"/>
                  <bond atomRefs2="a19 a44" order="S"/>
                  <bond atomRefs2="a19 a46" order="S"/>
                  <bond atomRefs2="a19 a45" order="S"/>
                  <bond atomRefs2="a20 a48" order="S"/>
                  <bond atomRefs2="a20 a47" order="S"/>
                  <bond atomRefs2="a20 a49" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a51" order="S"/>
                  <bond atomRefs2="a21 a52" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
               </bondArray>
               <formula concise="C20H29ClO2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">307.6657999999998</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/C20H29ClO2/c1-18-9-8-16(22)17(21)15(18)5-4-12-13(18)6-10-19(2)14(12)7-11-20(19,3)23/h12-14,23H,4-11H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,15,19,14,17,12,11,21,18,9,13,6,7,5,16,23,22,10,4,8,1,3,2/CRV:15.3,16.3,17.3,22.1/rA:52ClOO1CCCCCCCCCCCCC3CCCCCC3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s6;s2s4;s4;s7;s5;s7s9;s8s11;s6;s4;s10;s14s16;s10;s8;s10;s18;s1s16;s3s21s22;s5;s6;s7;s9;s9;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s15;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;s2;s21;s21;/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-26179.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=000227107.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7500MB</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">000227107</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="52">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="52">35 16 16 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 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="52">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 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 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="52">3 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 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="52">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 2 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 14 15 15 15 16 16 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="55">22 8 50 23 5 8 9 15 6 11 24 7 14 25 10 12 26 13 19 12 27 28 16 18 20 13 29 30 31 32 33 34 17 35 36 37 38 39 17 22 40 41 21 42 43 44 45 46 47 48 49 23 51 52 23</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="55">1.731 1.4262 0.9725 1.2304 1.5435 1.5601 1.5374 1.557 1.5343 1.5253 1.1007 1.5584 1.5318 1.0951 1.5798 1.554 1.1026 1.5525 1.5339 1.54 1.0964 1.0965 1.546 1.5549 1.5469 1.5399 1.0949 1.0959 1.0941 1.0955 1.0964 1.0962 1.5233 1.0963 1.0977 1.0963 1.0927 1.0948 1.5196 1.3501 1.0972 1.0936 1.5159 1.0991 1.0965 1.0968 1.0932 1.0956 1.0951 1.0962 1.0941 1.5038 1.0958 1.0943 1.4921</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="112">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 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="112">8 5 5 5 8 8 9 4 4 4 6 6 11 5 5 5 7 7 14 6 6 6 10 10 12 2 2 2 4 4 13 4 4 4 12 12 27 7 7 7 16 16 18 5 5 5 13 13 29 7 7 7 9 9 31 8 8 8 11 11 33 6 6 6 17 17 35 4 4 4 37 37 38 10 10 17 14 14 14 16 16 40 10 10 10 21 21 42 8 8 8 44 44 45 10 10 10 47 47 48 18 18 18 23 23 51 1 1 16 3 3 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="112">2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 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 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="112">50 8 9 15 9 15 15 6 11 24 11 24 24 7 14 25 14 25 25 10 12 26 12 26 26 4 13 19 13 19 19 12 27 28 27 28 28 16 18 20 18 20 20 13 29 30 29 30 30 9 31 32 31 32 32 11 33 34 33 34 34 17 35 36 35 36 36 37 38 39 38 39 39 17 22 22 16 40 41 40 41 41 21 42 43 42 43 43 44 45 46 45 46 46 47 48 49 48 49 49 23 51 52 51 52 52 16 23 23 21 22 22</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="112">107.9407 100.6493 107.6485 113.4789 116.9899 109.37 108.6709 113.0195 103.5067 108.9165 118.4927 106.2177 106.2787 109.1305 111.4196 109.1334 109.8546 109.8219 107.4564 112.9172 111.7076 105.786 114.0173 106.2058 105.391 111.0368 109.8622 106.6591 103.1529 115.4069 110.7039 111.8993 110.6863 110.5388 107.3688 109.6747 106.4811 109.8563 107.7997 111.8136 110.5166 108.2347 108.6219 104.618 111.8886 111.4671 111.1446 110.2888 107.4759 113.4025 110.4411 109.9598 109.274 107.2897 106.1764 106.9582 111.717 111.5059 109.9587 110.1706 106.5613 111.1253 110.0811 110.3196 108.6246 109.7327 106.8487 110.5082 113.1322 112.4367 106.6154 107.1164 106.6611 114.4932 123.0381 122.453 112.408 109.5076 107.5603 108.6895 112.9093 105.51 113.3719 109.5303 110.786 108.1153 108.2986 106.4726 110.4363 112.9707 110.9109 107.7222 105.7103 108.7816 111.6178 111.5079 112.4278 106.9158 107.2867 106.7635 109.8972 109.1096 112.2541 108.5459 108.9488 107.9997 123.8232 114.7226 121.3901 120.6017 121.425 117.8773</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="112">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="191">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 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="191">50 50 50 8 8 8 9 9 9 15 15 15 5 5 5 9 9 9 15 15 15 5 5 5 8 8 8 15 15 15 5 5 5 8 8 8 9 9 9 4 4 4 11 11 11 24 24 24 4 4 4 6 6 6 24 24 24 5 5 5 14 14 14 25 25 25 5 5 5 7 7 7 25 25 25 6 6 6 12 12 12 26 26 26 6 6 6 10 10 10 26 26 26 2 2 2 4 4 4 19 19 19 2 2 2 4 4 4 13 13 13 4 4 4 27 27 27 28 28 28 7 7 18 18 20 20 7 7 7 16 16 16 20 20 20 7 7 7 16 16 16 18 18 18 5 5 5 29 29 29 30 30 30 6 6 6 35 35 35 36 36 36 10 10 10 22 22 22 10 10 17 17 10 10 10 42 42 42 43 43 43 18 18 51 51 52 52 1 1 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="191">2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 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 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 21 21 21 21 21 21 22 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="191">8 8 8 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 15 15 15 15 15 15 15 15 15 6 6 6 6 6 6 6 6 6 11 11 11 11 11 11 11 11 11 7 7 7 7 7 7 7 7 7 14 14 14 14 14 14 14 14 14 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 19 19 19 19 19 19 19 19 19 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 20 20 20 20 20 20 20 20 20 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 22 22 22 22 21 21 21 21 21 21 21 21 21 23 23 23 23 23 23 23 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="191">4 13 19 6 11 24 6 11 24 6 11 24 2 13 19 2 13 19 2 13 19 12 27 28 12 27 28 12 27 28 37 38 39 37 38 39 37 38 39 7 14 25 7 14 25 7 14 25 13 29 30 13 29 30 13 29 30 10 12 26 10 12 26 10 12 26 17 35 36 17 35 36 17 35 36 16 18 20 16 18 20 16 18 20 9 31 32 9 31 32 9 31 32 11 33 34 11 33 34 11 33 34 44 45 46 44 45 46 44 45 46 7 31 32 7 31 32 7 31 32 17 22 17 22 17 22 21 42 43 21 42 43 21 42 43 47 48 49 47 48 49 47 48 49 8 33 34 8 33 34 8 33 34 16 40 41 16 40 41 16 40 41 14 40 41 14 40 41 1 23 1 23 23 51 52 23 51 52 23 51 52 3 22 3 22 3 22 3 21 3 21</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="191">171.2414 57.7784 -62.2525 175.3896 45.9608 -66.8109 -61.6255 168.9457 56.174 58.6703 -70.7585 176.4698 -157.1654 -39.5391 81.3202 86.6056 -155.7681 -34.9089 -37.4412 80.1851 -158.9557 56.5857 -63.1301 179.1401 168.8983 49.1826 -68.5473 -66.7006 173.5837 55.8538 -177.3878 -57.9303 62.981 71.1259 -169.4165 -48.5053 -57.6728 61.7848 -177.304 59.5215 -178.9962 -60.495 -179.1893 -57.707 60.7941 -59.8464 61.6359 -179.863 -34.2044 -154.638 84.9806 -160.2175 79.3489 -41.0325 80.4712 -39.9624 -160.3438 178.1254 -51.7894 62.3782 55.6982 -174.2166 -60.0491 -62.2832 67.802 -178.0305 -178.9017 60.7147 -56.9603 -57.8415 -178.225 64.1 61.5969 -58.7866 -176.4617 -50.3131 -170.798 69.8783 -179.2165 60.2986 -59.0252 65.1832 -55.3017 -174.6254 50.0337 -73.0012 170.1474 179.5456 56.5107 -60.3407 -64.378 172.5871 55.7357 137.781 17.4113 -101.7136 19.3323 -101.0374 139.8377 -104.6779 134.9525 15.8275 59.5371 -179.748 -57.316 -176.6181 -55.9032 66.5288 -59.9498 60.7651 -176.8029 -53.0481 70.6271 -174.6676 68.5964 -167.7283 -53.0231 -176.0934 -52.4182 62.2871 48.6389 -132.7737 167.4658 -13.9468 -73.7011 104.8863 165.0619 44.2186 -72.9403 44.9928 -75.8506 166.9906 -73.6048 165.5518 48.393 68.5201 -171.9702 -52.1008 -170.3443 -50.8345 69.0348 -50.3172 69.1925 -170.9381 8.8951 130.3818 -112.4586 129.8231 -108.6902 8.4694 -111.0816 10.405 127.5647 56.7758 -64.1411 -178.3251 178.0171 57.1002 -57.0838 -65.5065 173.5766 59.3926 -52.9023 68.4832 -174.81 128.501 -110.1134 6.5933 178.5957 -4.4701 -2.9277 174.0065 -57.0174 -175.9241 64.3977 64.6212 -54.2856 -173.9637 179.6086 60.7019 -58.9762 -145.4616 38.0501 -26.2092 157.3025 91.1647 -85.3236 -7.3061 169.1517 175.4976 -8.0446</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="191">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">312</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">312</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">52</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</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= 20100 NPrTT= 99359 LenC2= 17823 LenP2D= 56293.</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= 296 RedAO= T EigKep= 6.82D-04 NBF= 296</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 296 1.00D-06 EigRej= -1.00D+00 NBFU= 296</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 9 out of a maximum of 312</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="150">0.00165 0.00232 0.00257 0.00318 0.00368 0.00456 0.00516 0.00554 0.00619 0.00842 0.00890 0.01074 0.01153 0.01460 0.01648 0.01878 0.02114 0.02371 0.02709 0.02842 0.03263 0.03343 0.03477 0.03562 0.03949 0.04125 0.04339 0.04407 0.04490 0.04615 0.04691 0.04767 0.04813 0.04918 0.04996 0.05038 0.05111 0.05256 0.05263 0.05314 0.05352 0.05415 0.05420 0.05462 0.05553 0.05576 0.05628 0.05687 0.05746 0.05875 0.06004 0.06223 0.06505 0.07029 0.07252 0.07379 0.07430 0.07883 0.08053 0.08081 0.08213 0.08306 0.08490 0.08718 0.08784 0.09417 0.09485 0.09995 0.11011 0.11560 0.11592 0.11956 0.12470 0.13595 0.13736 0.14266 0.15184 0.15786 0.15971 0.16000 0.16001 0.16012 0.16014 0.16018 0.16061 0.16109 0.16149 0.16331 0.17710 0.18179 0.18854 0.19656 0.19869 0.21458 0.21800 0.24744 0.24947 0.25169 0.25623 0.25862 0.26324 0.26808 0.27065 0.27107 0.27168 0.27825 0.28047 0.28437 0.28740 0.28874 0.29115 0.29155 0.29417 0.29643 0.29772 0.30013 0.31572 0.33096 0.33433 0.33667 0.33801 0.33945 0.34018 0.34039 0.34072 0.34076 0.34087 0.34095 0.34099 0.34110 0.34117 0.34141 0.34157 0.34181 0.34192 0.34228 0.34244 0.34258 0.34309 0.34353 0.34356 0.34366 0.34463 0.34534 0.35022 0.35679 0.42122 0.52935 0.53511 0.91813</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-8.84166181D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00133318 0.00000199 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000170 0.00000063 0.00000063</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="358">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 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 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191</array>
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                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000473 0.000038 0.007408 0.001334</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.294795e-06</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 2 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 14 15 15 15 16 16 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="55">22 8 50 23 5 8 9 15 6 11 24 7 14 25 10 12 26 13 19 12 27 28 16 18 20 13 29 30 31 32 33 34 17 35 36 37 38 39 17 22 40 41 21 42 43 44 45 46 47 48 49 23 51 52 23</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="55">1.8393 1.4836 0.9906 1.2613 1.56 1.5726 1.5466 1.5554 1.5434 1.5522 1.1136 1.5621 1.5425 1.11 1.5865 1.558 1.1156 1.574 1.544 1.5532 1.1082 1.1073 1.549 1.5581 1.5625 1.5674 1.1044 1.1067 1.1059 1.1058 1.1049 1.106 1.5471 1.1064 1.1095 1.1021 1.1031 1.1036 1.5153 1.3731 1.1109 1.1018 1.538 1.1089 1.1048 1.1081 1.1047 1.1038 1.1042 1.1046 1.1035 1.5275 1.1039 1.1087 1.4887</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="55">-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0005|-DE/DX =    0.0|-DE/DX =    0.0001|-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 =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-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 =   -0.0001|-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 =    0.0001|-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 =    0.0002|-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 =   -0.0001</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="112">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 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="112">8 5 5 5 8 8 9 4 4 4 6 6 11 5 5 5 7 7 14 6 6 6 10 10 12 2 2 2 4 4 13 4 4 4 12 12 27 7 7 7 16 16 18 5 5 5 13 13 29 7 7 7 9 9 31 8 8 8 11 11 33 6 6 6 17 17 35 4 4 4 37 37 38 10 10 17 14 14 14 16 16 40 10 10 10 21 21 42 8 8 8 44 44 45 10 10 10 47 47 48 18 18 18 23 23 51 1 1 16 3 3 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="112">2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 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 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="112">50 8 9 15 9 15 15 6 11 24 11 24 24 7 14 25 14 25 25 10 12 26 12 26 26 4 13 19 13 19 19 12 27 28 27 28 28 16 18 20 18 20 20 13 29 30 29 30 30 9 31 32 31 32 32 11 33 34 33 34 34 17 35 36 35 36 36 37 38 39 38 39 39 17 22 22 16 40 41 40 41 41 21 42 43 42 43 43 44 45 46 45 46 46 47 48 49 48 49 49 23 51 52 51 52 52 16 23 23 21 22 22</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="112">108.3275 100.8708 108.0505 112.514 116.9916 108.2879 109.928 113.22 104.2403 106.8376 118.9057 105.7078 107.2808 108.9583 111.4911 108.7995 109.8104 109.5849 108.1707 113.53 112.2628 105.513 112.6633 105.4071 106.6993 108.0546 111.8392 107.8429 102.978 114.7017 111.4113 111.1808 109.7982 110.6317 108.3926 109.6105 107.1149 108.5757 108.29 111.8511 110.436 107.9118 109.7755 104.3044 112.0338 110.5485 112.0803 110.8799 107.0592 113.1218 110.0045 109.6102 109.3468 108.1479 106.371 106.9987 108.5915 111.1083 111.038 111.6067 107.4892 111.79 110.3379 109.3567 108.9409 109.3209 106.9698 109.4664 111.9466 112.0367 108.4828 107.0524 107.6736 116.2401 121.1268 122.5986 112.559 108.3883 110.6096 108.0242 110.3715 106.6572 113.7059 108.6455 109.5052 108.6765 109.1555 106.9285 109.91 112.301 110.9297 106.9859 107.9426 108.5995 110.6972 110.9308 112.1152 107.7037 107.8034 107.4036 111.8961 111.6447 110.794 107.8698 107.6817 106.7178 120.8251 113.4563 125.6356 122.0782 123.5579 114.308</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="112">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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 =    0.0001|-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 =   -0.0001|-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 =   -0.0001|-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</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="190">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 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="190">50 50 50 8 8 8 9 9 9 15 15 15 5 5 5 9 9 9 15 15 15 5 5 5 8 8 8 15 15 15 5 5 5 8 8 8 9 9 9 4 4 4 11 11 11 24 24 24 4 4 4 6 6 6 24 24 24 5 5 5 14 14 14 25 25 25 5 5 5 7 7 7 25 25 25 6 6 6 12 12 12 26 26 26 6 6 6 10 10 10 26 26 26 2 2 2 4 4 4 19 19 19 2 2 2 4 4 4 13 13 13 4 4 4 27 27 27 28 28 28 7 7 18 18 20 20 7 7 7 16 16 16 20 20 20 7 7 7 16 16 16 18 18 18 5 5 5 29 29 29 30 30 30 6 6 6 35 35 35 36 36 36 10 10 10 22 22 22 10 10 17 17 10 10 10 42 42 42 43 43 43 18 18 51 51 52 52 1 1 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="190">2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 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 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 21 21 21 21 21 21 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="190">8 8 8 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 15 15 15 15 15 15 15 15 15 6 6 6 6 6 6 6 6 6 11 11 11 11 11 11 11 11 11 7 7 7 7 7 7 7 7 7 14 14 14 14 14 14 14 14 14 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 19 19 19 19 19 19 19 19 19 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 20 20 20 20 20 20 20 20 20 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 22 22 22 22 21 21 21 21 21 21 21 21 21 23 23 23 23 23 23 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="190">4 13 19 6 11 24 6 11 24 6 11 24 2 13 19 2 13 19 2 13 19 12 27 28 12 27 28 12 27 28 37 38 39 37 38 39 37 38 39 7 14 25 7 14 25 7 14 25 13 29 30 13 29 30 13 29 30 10 12 26 10 12 26 10 12 26 17 35 36 17 35 36 17 35 36 16 18 20 16 18 20 16 18 20 9 31 32 9 31 32 9 31 32 11 33 34 11 33 34 11 33 34 44 45 46 44 45 46 44 45 46 7 31 32 7 31 32 7 31 32 17 22 17 22 17 22 21 42 43 21 42 43 21 42 43 47 48 49 47 48 49 47 48 49 8 33 34 8 33 34 8 33 34 16 40 41 16 40 41 16 40 41 14 40 41 14 40 41 1 23 1 23 23 51 52 23 51 52 23 51 52 3 22 3 22 3 22 3 21 3</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="190">-176.1641 71.1855 -51.6454 175.7207 45.064 -68.327 -61.0041 168.3392 54.9482 60.5392 -70.1176 176.4915 -159.2016 -40.7348 80.4883 83.9327 -157.6005 -36.3774 -40.8999 77.5669 -161.21 56.7213 -63.2215 178.7604 169.5885 49.6457 -68.3723 -66.4083 173.6489 55.6309 177.0442 -62.6288 58.4497 66.4345 -173.2385 -52.16 -62.4877 57.8393 178.9178 58.2895 179.6469 -61.1392 -178.8465 -57.4891 61.7248 -58.3304 63.0269 -177.7592 -31.2194 -152.6653 88.015 -158.4324 80.1218 -39.1979 81.8547 -39.5911 -158.9109 178.8853 -51.8898 63.9504 56.5089 -174.2662 -58.426 -62.1755 67.0494 -177.1103 -176.5816 62.0198 -55.3762 -55.721 -177.1196 65.4844 63.8315 -57.5672 -174.9632 -51.6116 -171.5473 67.3574 179.3671 59.4314 -61.6639 63.3862 -56.5495 -177.6449 51.2704 -71.3315 172.0446 -179.0556 58.3426 -58.2813 -63.851 173.5471 56.9232 138.0601 18.1339 -99.8828 22.2749 -97.6514 144.332 -101.1614 138.9123 20.8956 63.8614 -177.1668 -55.4343 -175.7115 -56.7396 64.9928 -59.2312 59.7407 -178.5268 -53.9257 69.0414 -175.5261 66.848 -170.185 -54.7524 -176.5559 -53.5889 61.8437 48.9803 -133.1 167.5699 -14.5104 -72.4375 105.4822 164.0195 42.8705 -73.5872 45.2558 -75.8932 167.649 -73.6092 165.2418 48.784 64.9481 -175.5439 -55.4718 -175.6909 -56.1828 63.8893 -55.2829 64.2252 -175.7027 5.2164 123.5611 -116.5275 126.6314 -115.0239 4.8875 -113.793 4.5517 124.463 53.2119 -66.2064 177.195 175.4146 55.9964 -60.6023 -68.0142 172.5676 55.9689 -51.0619 68.5678 -175.1767 131.0519 -109.3184 6.9371 177.2998 -6.2354 -4.9151 171.5497 -56.4022 -177.4192 63.7818 64.7295 -56.2876 -175.0866 -178.988 59.9949 -58.804 -148.2603 34.3691 -25.0811 157.5483 89.7538 -87.6167 -4.603 172.7234 178.706</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="190">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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 =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="4.4861"
                                 y3="2.2535"
                                 z3="-0.4849">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-5.2671"
                                 y3="-0.7840"
                                 z3="0.0517">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="5.5342"
                                 y3="-0.3931"
                                 z3="-1.0870">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-2.8255"
                                 y3="-0.4717"
                                 z3="0.1324">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.9702"
                                 y3="0.7740"
                                 z3="-0.1822">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.5746"
                                 y3="0.7196"
                                 z3="0.4530">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.1796"
                                 y3="-0.5365"
                                 z3="-0.0780">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-4.1796"
                                 y3="-0.0659"
                                 z3="-0.5277">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.1018"
                                 y3="-1.6944"
                                 z3="-0.4548">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.6508"
                                 y3="-0.6546"
                                 z3="0.4855">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.8888"
                                 y3="1.9371"
                                 z3="0.1781">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.6673"
                                 y3="-1.8287"
                                 z3="0.0890">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-4.3016"
                                 y3="1.4433"
                                 z3="-0.1846">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="0.2328"
                                 y3="1.9828"
                                 z3="0.1385">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.0435"
                                 y3="-0.7058"
                                 z3="1.6562">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.3977"
                                 y3="0.6846"
                                 z3="0.2884">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="1.6263"
                                 y3="1.9100"
                                 z3="0.7495">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="2.3664"
                                 y3="-1.7969"
                                 z3="-0.2896">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-4.2650"
                                 y3="-0.2861"
                                 z3="-2.0433">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="1.6628"
                                 y3="-0.9981"
                                 z3="1.9937">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="3.8722"
                                 y3="-1.7904"
                                 z3="-0.1153">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="3.6447"
                                 y3="0.7636"
                                 z3="-0.2230">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="4.4315"
                                 y3="-0.4625"
                                 z3="-0.5457">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-1.8109"
                                 y3="0.8321"
                                 z3="-1.2698">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-0.6778"
                                 y3="0.6582"
                                 z3="1.5415">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="0.2778"
                                 y3="-0.3896"
                                 z3="-1.1663">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-2.0321"
                                 y3="-1.6160"
                                 z3="-1.5462">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-2.6639"
                                 y3="-2.6120"
                                 z3="-0.2441">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-2.6335"
                                 y3="2.8459"
                                 z3="-0.3767">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-2.8325"
                                 y3="2.1767"
                                 z3="1.2460">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-0.7063"
                                 y3="-2.1267"
                                 z3="1.1410">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-0.1927"
                                 y3="-2.6586"
                                 z3="-0.4459">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-4.9850"
                                 y3="1.6144"
                                 z3="0.6555">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-4.6969"
                                 y3="2.0171"
                                 z3="-1.0308">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-0.2791"
                                 y3="2.8660"
                                 z3="0.5383">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="0.3111"
                                 y3="2.1247"
                                 z3="-0.9472">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-3.6159"
                                 y3="-1.6254"
                                 z3="1.8255">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-2.1089"
                                 y3="-0.8127"
                                 z3="2.2121">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-3.5984"
                                 y3="0.1108"
                                 z3="2.1292">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="1.5458"
                                 y3="1.8837"
                                 z3="1.8434">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="2.1382"
                                 y3="2.8479"
                                 z3="0.5164">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="2.1462"
                                 y3="-1.7069"
                                 z3="-1.3626">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="1.9877"
                                 y3="-2.7769"
                                 z3="0.0244">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-5.2237"
                                 y3="0.0803"
                                 z3="-2.4301">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-3.4683"
                                 y3="0.2213"
                                 z3="-2.5937">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-4.2361"
                                 y3="-1.3542"
                                 z3="-2.2855">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="1.2996"
                                 y3="-2.0145"
                                 z3="2.1789">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="2.6748"
                                 y3="-0.9400"
                                 z3="2.4111">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="1.0394"
                                 y3="-0.3179"
                                 z3="2.5817">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-6.0939"
                                 y3="-0.4010"
                                 z3="-0.2881">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="4.3096"
                                 y3="-2.5734"
                                 z3="-0.7449">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="4.1704"
                                 y3="-1.9829"
                                 z3="0.9198">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a22" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a50" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a24" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a6 a25" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a26" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a28" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a30" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a12 a32" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a13 a33" order="S"/>
                           <bond atomRefs2="a13 a34" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a36" order="S"/>
                           <bond atomRefs2="a14 a35" order="S"/>
                           <bond atomRefs2="a15 a37" order="S"/>
                           <bond atomRefs2="a15 a39" order="S"/>
                           <bond atomRefs2="a15 a38" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a22" order="S"/>
                           <bond atomRefs2="a17 a40" order="S"/>
                           <bond atomRefs2="a17 a41" order="S"/>
                           <bond atomRefs2="a18 a21" order="S"/>
                           <bond atomRefs2="a18 a42" order="S"/>
                           <bond atomRefs2="a18 a43" order="S"/>
                           <bond atomRefs2="a19 a44" order="S"/>
                           <bond atomRefs2="a19 a46" order="S"/>
                           <bond atomRefs2="a19 a45" order="S"/>
                           <bond atomRefs2="a20 a48" order="S"/>
                           <bond atomRefs2="a20 a47" order="S"/>
                           <bond atomRefs2="a20 a49" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a51" order="S"/>
                           <bond atomRefs2="a21 a52" order="S"/>
                           <bond atomRefs2="a22 a23" order="S"/>
                        </bondArray>
                        <formula concise="C20H29ClO2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">307.6657999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C20H29ClO2/c1-18-9-8-16(22)17(21)15(18)5-4-12-13(18)6-10-19(2)14(12)7-11-20(19,3)23/h12-14,23H,4-11H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,15,19,14,17,12,11,21,18,9,13,6,7,5,16,23,22,10,4,8,1,3,2/CRV:15.3,16.3,17.3,22.1/rA:52ClOO1CCCCCCCCCCCCC3CCCCCC3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s6;s2s4;s4;s7;s5;s7s9;s8s11;s6;s4;s10;s14s16;s10;s8;s10;s18;s1s16;s3s21s22;s5;s6;s7;s9;s9;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s15;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;s2;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.5650699 0.1254924 0.1143572</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="86">-9.95177 -9.93378 -9.93311 -9.90747 -9.90503 -9.90233 -9.90101 -9.90082 -9.89873 -9.89509 -9.89409 -9.89361 -9.89115 -9.88756 -9.88700 -9.88598 -9.88404 -9.87308 -9.18121 -7.00667 -6.99333 -6.99225 -0.96370 -0.94497 -0.81978 -0.79528 -0.77594 -0.73943 -0.72386 -0.69524 -0.69169 -0.66821 -0.65863 -0.64448 -0.62272 -0.60824 -0.58365 -0.57915 -0.55419 -0.54483 -0.52508 -0.51240 -0.50310 -0.47728 -0.45400 -0.45119 -0.43857 -0.43504 -0.42736 -0.41722 -0.41283 -0.40247 -0.39727 -0.38935 -0.38438 -0.38057 -0.37677 -0.37201 -0.36751 -0.36424 -0.35095 -0.34849 -0.34356 -0.34253 -0.33618 -0.33479 -0.32913 -0.32623 -0.32076 -0.31414 -0.30778 -0.30301 -0.30060 -0.29498 -0.29217 -0.28787 -0.28225 -0.27423 -0.27168 -0.26288 -0.26037 -0.25007 -0.24188 -0.21782 -0.21253 -0.19504</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="205">-0.08443 0.01423 0.02577 0.04128 0.06363 0.07071 0.07775 0.08004 0.08847 0.09298 0.09736 0.10207 0.10804 0.11307 0.11462 0.11937 0.12332 0.12518 0.13136 0.13429 0.13742 0.13884 0.14218 0.15138 0.15315 0.15417 0.15889 0.16143 0.16775 0.17227 0.17737 0.17813 0.18424 0.18686 0.19127 0.19746 0.19882 0.20359 0.20729 0.21143 0.21255 0.22128 0.22349 0.22770 0.23319 0.23680 0.24042 0.24650 0.25162 0.25538 0.26566 0.26677 0.27735 0.28290 0.28408 0.28750 0.29383 0.29990 0.31184 0.31265 0.32176 0.32471 0.32884 0.33737 0.33873 0.34915 0.35291 0.36130 0.37131 0.37438 0.38050 0.38069 0.39289 0.39977 0.40263 0.41234 0.42105 0.42595 0.43098 0.43577 0.44802 0.45213 0.45619 0.45926 0.46307 0.47141 0.48023 0.48736 0.49778 0.50214 0.51282 0.51995 0.52531 0.53052 0.53338 0.53724 0.55088 0.56076 0.56947 0.58127 0.58216 0.58863 0.60012 0.60675 0.62259 0.62448 0.64135 0.65091 0.65310 0.66440 0.67757 0.70630 0.72089 0.73165 0.73627 0.76364 0.77132 0.80103 0.80772 0.82939 0.84110 0.85537 0.86865 0.88736 0.89210 0.90732 0.91002 0.91872 0.93680 0.94190 0.96537 0.96740 0.98016 0.98630 0.99758 1.00710 1.01550 1.02844 1.03107 1.04665 1.05633 1.06096 1.07744 1.08748 1.09402 1.11290 1.12207 1.12748 1.13380 1.13708 1.15133 1.16358 1.17040 1.18057 1.18841 1.20261 1.21929 1.22793 1.23331 1.24006 1.26334 1.27712 1.28182 1.30042 1.32462 1.33600 1.35503 1.36504 1.40179 1.41285 1.45016 1.48886 1.50212 1.55523 1.64913 1.66069 1.70955 1.82972 5.89386 5.91975 5.93732 8.91876 22.37578 22.47760 22.55757 22.58067 22.59889 22.60887 22.61850 22.63931 22.64405 22.65841 22.67417 22.68341 22.69406 22.69926 22.72027 22.73294 22.76070 22.76500 22.78456 22.79485 41.56429 41.59397 217.84326</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="296">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
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                        <scalar dataType="xsd:string" dictRef="x:label">13  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">14  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">15  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">16  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">17  C  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">18  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">19  C  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">40  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">41  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">44  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">50  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">51  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">52  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                     </list>
                  </module>
                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-5.6285 -0.1192 1.1368</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">5.7434</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-178.8018 -144.0837 -145.2759</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-13.0187 16.7282 1.0716</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-22.7480 11.9701 10.7779 -13.0187 16.7282 1.0716</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-351.8513 -42.2860 4.5880 -2.8710 3.0415 31.1349 -25.9600 -11.8878 1.8017 -2.8940</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-10449.5954 -1886.6277 -921.2828 -390.6905 533.6421 -179.3135 25.2284 4.1160 28.8599 -1945.0548 -1785.4482 -464.9371 9.8054 -2.0974 -63.8272</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
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                                 z3="-0.589768">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
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                                 x3="-5.272572"
                                 y3="-0.909151"
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                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
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                                 y3="-0.433634"
                                 z3="-1.061165">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
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                                 x3="-2.837939"
                                 y3="-0.474806"
                                 z3="0.125041">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
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                                 z3="-0.163894">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
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                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                           </atom>
                           <atom elementType="C"
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                           </atom>
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                           </atom>
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                              <property dictRef="g:atomicType">
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                              </property>
                           </atom>
                           <atom elementType="C"
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                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
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                                 x3="-4.358114"
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                                 z3="-0.129041">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="0.238279"
                                 y3="2.012075"
                                 z3="0.15276">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.07737"
                                 y3="-0.698766"
                                 z3="1.645502">
                              <property dictRef="g:atomicType">
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                              </property>
                           </atom>
                           <atom elementType="C"
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                                 y3="0.670989"
                                 z3="0.270013">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="1.677835"
                                 y3="1.926919"
                                 z3="0.713013">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="2.355546"
                                 y3="-1.820682"
                                 z3="-0.279364">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-4.261796"
                                 y3="-0.248331"
                                 z3="-2.067592">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="1.659498"
                                 y3="-0.971876"
                                 z3="2.025291">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="3.885367"
                                 y3="-1.826619"
                                 z3="-0.121482">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="3.667233"
                                 y3="0.694309"
                                 z3="-0.259793">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="4.507565"
                                 y3="-0.499468"
                                 z3="-0.551412">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-1.815177"
                                 y3="0.830317"
                                 z3="-1.26447">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-0.683214"
                                 y3="0.664823"
                                 z3="1.572352">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="0.292548"
                                 y3="-0.346535"
                                 z3="-1.167028">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-2.034796"
                                 y3="-1.585215"
                                 z3="-1.578853">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-2.664933"
                                 y3="-2.627302"
                                 z3="-0.277445">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-2.677144"
                                 y3="2.891268"
                                 z3="-0.376691">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-2.828727"
                                 y3="2.235473"
                                 z3="1.269064">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-0.715597"
                                 y3="-2.106155"
                                 z3="1.158815">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-0.158271"
                                 y3="-2.654439"
                                 z3="-0.429815">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-5.01457"
                                 y3="1.507765"
                                 z3="0.757505">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-4.835794"
                                 y3="2.028816"
                                 z3="-0.938067">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-0.260151"
                                 y3="2.903899"
                                 z3="0.577346">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="0.280136"
                                 y3="2.157049"
                                 z3="-0.946422">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-3.728797"
                                 y3="-1.575956"
                                 z3="1.789418">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-2.133845"
                                 y3="-0.870687"
                                 z3="2.190508">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-3.584123"
                                 y3="0.161341"
                                 z3="2.115982">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="1.622149"
                                 y3="1.918248"
                                 z3="1.822454">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="2.256589"
                                 y3="2.821588"
                                 z3="0.432832">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="2.110123"
                                 y3="-1.728148"
                                 z3="-1.356759">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="1.952292"
                                 y3="-2.791571"
                                 z3="0.060192">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-5.226715"
                                 y3="0.13218"
                                 z3="-2.457479">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-3.461661"
                                 y3="0.310666"
                                 z3="-2.58503">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-4.18072"
                                 y3="-1.314319"
                                 z3="-2.342197">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="1.202321"
                                 y3="-1.956069"
                                 z3="2.229284">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="2.691933"
                                 y3="-0.993334"
                                 z3="2.417391">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="1.10255"
                                 y3="-0.214809"
                                 z3="2.603446">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-6.126229"
                                 y3="-0.700006"
                                 z3="-0.396203">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="4.353161"
                                 y3="-2.629061"
                                 z3="-0.718028">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="4.171387"
                                 y3="-2.006201"
                                 z3="0.93456">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a22" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a50" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a24" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a6 a25" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a26" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a9 a28" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a30" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a12 a32" order="S"/>
                           <bond atomRefs2="a13 a34" order="S"/>
                           <bond atomRefs2="a13 a33" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a36" order="S"/>
                           <bond atomRefs2="a14 a35" order="S"/>
                           <bond atomRefs2="a15 a39" order="S"/>
                           <bond atomRefs2="a15 a38" order="S"/>
                           <bond atomRefs2="a15 a37" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a22" order="S"/>
                           <bond atomRefs2="a17 a40" order="S"/>
                           <bond atomRefs2="a17 a41" order="S"/>
                           <bond atomRefs2="a18 a21" order="S"/>
                           <bond atomRefs2="a18 a42" order="S"/>
                           <bond atomRefs2="a18 a43" order="S"/>
                           <bond atomRefs2="a19 a44" order="S"/>
                           <bond atomRefs2="a19 a45" order="S"/>
                           <bond atomRefs2="a19 a46" order="S"/>
                           <bond atomRefs2="a20 a48" order="S"/>
                           <bond atomRefs2="a20 a47" order="S"/>
                           <bond atomRefs2="a20 a49" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a52" order="S"/>
                           <bond atomRefs2="a21 a51" order="S"/>
                           <bond atomRefs2="a22 a23" order="S"/>
                        </bondArray>
                        <formula concise="C20H29ClO2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">307.6657999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C20H29ClO2/c1-18-9-8-16(22)17(21)15(18)5-4-12-13(18)6-10-19(2)14(12)7-11-20(19,3)23/h12-14,23H,4-11H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,15,19,14,17,12,11,21,18,9,13,6,7,5,16,23,22,10,4,8,1,3,2/CRV:15.3,16.3,17.3,22.1/rA:52ClOO1CCCCCCCCCCCCC3CCCCCC3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s6;s2s4;s4;s7;s5;s7s9;s8s11;s6;s4;s10;s14s16;s10;s8;s10;s18;s1s16;s3s21s22;s5;s6;s7;s9;s9;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s15;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;s2;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.5521491 0.1233699 0.1122948</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= 283 283 283 285 285 MxSgAt= 52 MxSgA2= 52.</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">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</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">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</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">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</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">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</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">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</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">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</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">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</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">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</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= 20100 NPrTT= 99359 LenC2= 17770 LenP2D= 56027.</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= 296 RedAO= T EigKep= 7.30D-04 NBF= 296</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 296 1.00D-06 EigRej= -1.00D+00 NBFU= 296</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= 283 283 284 285 285 MxSgAt= 52 MxSgA2= 52.</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">-1388.10184080017</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1388.16409330452</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.062252504349</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1388.57009142702</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.405998122502</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1388.60697819017</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.036886763146</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1388.66969755520</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.062719365032</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1388.67815647805</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.008458922854</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1388.67911672596</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000960247908</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1388.67919833653</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000081610574</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1388.67920355824</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005221705</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1388.67963442161</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000430863373</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1388.67963521392</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000792308</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1388.67963487749</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000336430</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1388.67963548827</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000610779</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1388.67963553716</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000048893</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1388.67963553868</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001516</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1388.67963553899</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000315</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1388.67963553905</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000062</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1388.67963553904</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000015</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">-1388.67963554</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">1.383769187061e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-7.793003226643e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.751033031071e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=979470888.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      285054 IEndB=      285054 NGot=   983040000 MDV=    16668001</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=    16668001 LenY=    16579944</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  43956 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">-2.21443225e+00 -4.68848690e-02 4.47253858e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="52">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="52">17 8 8 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 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.018083984 0.035431699 -0.006127196</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009157397 -0.026577605 0.021860749</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.044675879 0.003523443 -0.022869606</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001439032 -0.010484566 0.000786995</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005411336 -0.000089276 0.008380654</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000623387 -0.000810012 -0.009314899</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003145474 0.002015917 0.005246678</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005846980 0.011396932 -0.008860225</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000472991 0.000141276 -0.001276219</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001068127 -0.007494428 -0.006212464</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001551596 0.011585993 0.001296448</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002995546 0.001619729 0.002229048</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000571792 0.010286464 -0.001786908</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006303018 -0.003129122 0.003192809</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001981679 0.002405556 -0.002737619</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.026660404 0.008249170 0.010239983</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007798327 0.000698715 -0.003832157</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006622341 0.000019873 0.003662933</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004264602 -0.003640748 -0.003089961</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000163424 0.001309510 0.004395664</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005903804 -0.000913655 -0.004763788</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005163459 -0.040681554 0.000540459</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.018020536 0.003847105 0.013695682</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001071734 -0.003817998 -0.007657699</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001350864 -0.001223755 0.009024914</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002330827 0.003007421 -0.007432524</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001363811 0.002337452 -0.007858593</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003147754 -0.006188594 0.001787959</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002671422 0.006281924 -0.001222976</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002650613 0.001561225 0.006543235</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000344098 -0.001342107 0.007842980</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004636141 -0.004804609 -0.002880897</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004746731 -0.003667651 0.004438959</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003536849 0.001867913 -0.005948671</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003678454 0.005347273 0.002051204</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000259006 0.000150602 -0.007337694</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004377308 -0.002725265 -0.002045309</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007890616 0.000007379 0.000886222</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004290037 0.004430444 0.001435187</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001884297 -0.001782076 0.008302479</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009202103 0.002167348 -0.001863210</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002495382 0.001774488 -0.005861496</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005337599 -0.003498775 0.002514320</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005706177 0.005455345 -0.001206157</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005088968 0.003337732 -0.004519475</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002490974 -0.005937178 -0.000180696</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002862505 -0.005557277 -0.000593333</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005644259 0.000607647 0.001263837</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003911280 0.004522606 0.003156902</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.014843473 0.003157021 -0.004038335</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006522849 -0.002591429 -0.000995216</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001666006 -0.001587521 0.007737025</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.044675879</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.008622835</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1388.69666993670</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1388.69670093661</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000030999915</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1388.69720060566</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000499669041</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1388.69719802322</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000002582440</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1388.69720186156</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003838343</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1388.69720193300</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000071439</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1388.69720220855</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000275558</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1388.69720222208</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000013527</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1388.69720222247</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000387</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1388.69720222259</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000119</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1388.69720222246</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000125</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">-1388.69720222</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">11</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.382531257966e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-7.747293472094e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.728926852417e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=979470888.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      285054 IEndB=      285054 NGot=   983040000 MDV=    16668001</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=    16668001 LenY=    16579944</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  43956 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="296">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="296">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="296">-100.692818 -18.755804 -18.751146 -9.989985 -9.961563 -9.958361 -9.942972 -9.939102 -9.913351 -9.909493 -9.909253 -9.908885 -9.908649 -9.905872 -9.902618 -9.900767 -9.900217 -9.897400 -9.896083 -9.894282 -9.892753 -9.892300 -9.874697 -9.171629 -6.997376 -6.983928 -6.983151 -0.947390 -0.924855 -0.807964 -0.785122 -0.764097 -0.736233 -0.720127 -0.693625 -0.689846 -0.666851 -0.657019 -0.642834 -0.623128 -0.610340 -0.581845 -0.580101 -0.553734 -0.545507 -0.523193 -0.509294 -0.501047 -0.472669 -0.450295 -0.444477 -0.434679 -0.431954 -0.426738 -0.413827 -0.412556 -0.401088 -0.396996 -0.384088 -0.380602 -0.378562 -0.372108 -0.370233 -0.366536 -0.364761 -0.352654 -0.347100 -0.344041 -0.342228 -0.335751 -0.334563 -0.329357 -0.325381 -0.320644 -0.316846 -0.309263 -0.303489 -0.297938 -0.293235 -0.289515 -0.284193 -0.281327 -0.276025 -0.273832 -0.263873 -0.257259 -0.254119 -0.244742 -0.220032 -0.215805 -0.198953 -0.094802 -0.013409 0.011512 0.035758 0.058910 0.067909 0.073241 0.075637 0.083106 0.089134 0.092000 0.097197 0.100591 0.107141 0.108378 0.112026 0.117075 0.119747 0.124515 0.129920 0.132589 0.134382 0.136235 0.140240 0.146100 0.148937 0.150470 0.157842 0.162966 0.166773 0.168136 0.172353 0.178083 0.181153 0.186419 0.187185 0.193779 0.196150 0.199496 0.207423 0.210444 0.214863 0.216171 0.221768 0.225455 0.229006 0.231104 0.240238 0.244028 0.244167 0.256094 0.262080 0.269979 0.273965 0.278794 0.285738 0.288505 0.299110 0.300639 0.308866 0.314954 0.320640 0.323037 0.327872 0.336554 0.344416 0.349518 0.354256 0.362721 0.366956 0.370682 0.375762 0.379177 0.389013 0.393604 0.402800 0.410207 0.417221 0.422447 0.424393 0.438219 0.441402 0.444064 0.448902 0.452803 0.465658 0.468789 0.475785 0.487928 0.494144 0.498480 0.509192 0.514702 0.521132 0.529480 0.531972 0.539598 0.551004 0.557523 0.575007 0.578614 0.581677 0.591642 0.600081 0.612740 0.618226 0.639519 0.646337 0.649700 0.657525 0.681900 0.707708 0.718411 0.731969 0.737893 0.766932 0.774130 0.792168 0.803589 0.826876 0.834009 0.851626 0.857083 0.878896 0.885433 0.898407 0.902066 0.908043 0.931344 0.932895 0.951291 0.956596 0.969675 0.980840 0.986987 0.992517 1.006044 1.020725 1.024325 1.032784 1.049878 1.052910 1.067633 1.074626 1.085312 1.097844 1.110400 1.119389 1.122516 1.125343 1.143728 1.156992 1.162113 1.170851 1.179909 1.193640 1.212000 1.217815 1.225884 1.239934 1.253176 1.263401 1.276347 1.290669 1.312883 1.325460 1.340369 1.346834 1.395665 1.406557 1.435644 1.478731 1.490063 1.542630 1.634045 1.657301 1.708516 1.808214 5.899416 5.928714 5.945672 8.862738 22.363395 22.470272 22.551958 22.573611 22.590983 22.604862 22.611636 22.626082 22.638167 22.649993 22.663441 22.669703 22.681137 22.690694 22.709100 22.720096 22.747185 22.756197 22.771678 22.783381 41.558241 41.577953 217.770336</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="296">137.016892 29.117469 29.116879 15.955666 15.954190 15.960758 15.954442 15.958548 15.957866 15.955128 15.955573 15.957998 15.956517 15.956669 15.956797 15.956314 15.955614 15.956657 15.957505 15.956804 15.955306 15.956587 15.955573 21.398445 20.479479 20.497398 20.498003 2.622173 2.487128 1.536049 1.572079 2.022521 1.396883 1.556357 1.562745 1.603347 1.515393 1.607168 1.483852 1.376171 1.497450 1.423249 1.406805 1.416172 1.489756 1.512019 1.414070 1.287426 1.361002 1.146846 1.257856 1.167031 0.992597 1.258838 1.182784 1.183020 1.144393 1.210608 1.286488 1.350699 1.270799 1.113429 1.375747 1.113943 1.556378 1.274444 1.304682 1.360001 1.213196 1.251460 1.189753 1.294229 1.275255 1.461940 1.314532 1.229102 1.286583 1.331531 1.484121 1.443960 1.776222 1.597365 1.458156 1.266889 1.467091 1.987932 1.894033 1.640043 1.842017 2.227357 2.377391 1.857355 2.677324 1.852567 1.377310 1.146635 1.126522 1.180713 1.102927 1.194574 1.195919 1.174240 1.068733 1.264699 1.297871 1.195802 1.136297 1.089274 1.202306 1.200050 1.055559 1.399794 1.093754 1.213150 1.356743 1.411869 1.345714 1.402786 1.318095 1.163766 1.423941 1.443050 1.353914 1.336675 1.285668 1.335866 1.376446 1.396750 1.311419 1.369632 1.225699 1.290496 1.223852 1.450736 1.383936 1.613350 1.417710 1.550898 1.525809 1.423003 1.574826 1.713683 1.656659 1.531833 1.605335 1.479662 1.687290 1.463208 1.625533 1.652252 1.467915 1.753068 1.442597 1.701614 2.075620 1.537087 1.889189 1.754362 2.045868 2.116998 2.084774 2.073010 1.903546 2.157862 2.254049 2.241531 2.411867 2.309189 1.894669 2.413836 2.129378 2.336394 2.107801 2.270951 1.951975 2.113178 1.761912 2.164822 2.043084 2.036541 2.170706 2.437027 2.216054 2.275007 2.190991 2.590834 2.312432 2.339898 2.391365 2.199366 2.257959 1.949790 1.989773 2.077099 2.003201 2.177787 2.100917 1.996605 2.192662 2.092662 2.181575 2.261763 2.347401 2.680810 2.650771 2.392841 2.253001 2.497050 2.509694 2.535055 2.341277 2.527904 2.624780 2.637530 2.693393 2.733978 2.858637 2.643185 2.933027 2.932426 3.017289 2.862468 3.095389 2.932264 2.971313 3.009265 2.905279 2.890596 2.917827 2.896703 2.868570 2.862034 2.842993 2.950926 2.910518 2.750321 2.914874 2.829702 2.684965 2.829100 2.710225 2.739081 2.683077 2.766811 2.770755 2.759623 2.890140 2.769023 2.909979 2.938364 2.871964 2.895958 2.813024 2.983649 3.166832 2.855137 2.831962 3.070520 2.806726 2.944854 2.848944 2.946514 3.345240 2.993315 3.196463 3.456079 3.396220 5.048815 5.160471 16.517417 16.576318 16.511746 34.885707 57.415747 57.419772 57.409034 57.409976 57.406119 57.408302 57.410863 57.391666 57.397333 57.407733 57.389120 57.382491 57.391198 57.398847 57.381137 57.394866 57.398418 57.399599 57.396178 57.405526 105.842837 105.843765 561.975851</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.382531257966D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT6881.100S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Mon Jan  8 07:59:55 2018</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="296">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="296">1   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  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  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S|38  H  1S|2S|39  H  1S|2S|40  H  1S|2S|41  H  1S|2S|42  H  1S|2S|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</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="296">0.74382 1.22404 0.97460 1.00924 1.09213 0.90778 1.79862 1.78822 1.80182 0.22717 0.22810 0.22741 0.87637 0.74296 0.91150 0.83618 0.63630 0.93930 1.13225 0.85948 0.93912 0.91186 0.96960 1.23318 1.27231 0.19362 0.45510 0.47091 1.13249 0.85917 0.97639 0.84959 1.05742 1.35793 0.97209 0.23057 0.43450 0.31326 1.17434 0.81383 0.71951 0.53520 0.85695 0.87324 0.85675 -0.10670 -0.05430 -0.11355 1.17428 0.81388 0.71744 0.60530 0.87767 0.86267 0.90032 0.05931 0.02356 0.15774 1.17427 0.81389 0.71841 0.59596 0.87235 0.86305 0.90446 0.03397 0.03537 0.12384 1.17435 0.81392 0.71786 0.62239 0.84386 0.86786 0.89621 -0.01367 0.05327 0.13249 1.17446 0.81378 0.74272 0.49642 0.80449 0.84613 0.86427 0.01067 0.02755 0.01466 1.17424 0.81407 0.71923 0.67567 0.86931 0.90230 0.90903 0.12931 0.16937 0.20276 1.17435 0.81373 0.71503 0.62868 0.86656 0.84797 0.86152 0.01728 -0.08394 -0.08679 1.17423 0.81415 0.72117 0.63070 0.85722 0.90602 0.92263 0.08638 0.19004 0.28292 1.17423 0.81408 0.71777 0.66554 0.87002 0.88624 0.92386 0.09507 0.17614 0.23246 1.17426 0.81409 0.72125 0.63703 0.88602 0.86904 0.92378 0.18313 0.10312 0.20316 1.17424 0.81412 0.72233 0.64283 0.86798 0.90227 0.91393 0.05908 0.17372 0.22550 1.17419 0.81422 0.72184 0.72630 0.93002 0.93214 0.86485 0.22480 0.28829 0.16169 1.17446 0.81371 0.75494 0.37251 0.89746 0.90500 0.74605 -0.24328 -0.19060 0.08669 1.17418 0.81409 0.71857 0.68654 0.89350 0.90088 0.91336 0.16034 0.16175 0.22955 1.17424 0.81413 0.72083 0.64701 0.86851 0.90207 0.91182 0.05535 0.20552 0.22021 1.17422 0.81419 0.72690 0.69862 0.91794 0.93446 0.87840 0.26334 0.26424 0.15226 1.17420 0.81417 0.72230 0.72699 0.93207 0.92825 0.86731 0.25964 0.25313 0.15204 1.17418 0.81409 0.72443 0.64492 0.89240 0.88861 0.93663 0.09327 0.15009 0.25311 1.17435 0.81371 0.72833 0.84629 0.92472 0.80693 0.87318 0.16886 0.07160 0.27919 1.17456 0.81376 0.79316 0.30442 0.83846 0.92868 0.72283 0.06461 0.00954 0.12583 0.52255 0.23780 0.52465 0.22778 0.51954 0.26593 0.52146 0.26140 0.51847 0.24960 0.52163 0.25351 0.52061 0.24297 0.52253 0.24551 0.52205 0.25100 0.51613 0.25160 0.52013 0.26686 0.52061 0.24387 0.51832 0.25402 0.51199 0.23646 0.51967 0.26384 0.51739 0.24750 0.51520 0.24952 0.51512 0.22743 0.51795 0.25361 0.51958 0.24996 0.51539 0.27132 0.51640 0.25699 0.51368 0.23562 0.51539 0.25006 0.51512 0.24719 0.51680 0.25454 0.49874 0.16803 0.51210 0.23662 0.51394 0.23465</matrix>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
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                            size="296">1   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  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  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S|38  H  1S|2S|39  H  1S|2S|40  H  1S|2S|41  H  1S|2S|42  H  1S|2S|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</array>
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                  </module>
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               <property>
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                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-2.46680580e+00 -2.20836862e-01 4.08709840e-01</array>
                  </module>
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               <property dictRef="cc:forces">
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               </property>
               <property dictRef="cc:multipole">
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                     <scalar dataType="xsd:double" dictRef="x:dipole">6.3802</scalar>
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                  </list>
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               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
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                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">4.672E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">8.896E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-18.2763305,9.3641187,8.9122118,-9.4869656,13.8310009,1.2209269</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C20H29Cl1O2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-2.4668058 -0.2208369 0.4087098</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
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                        id="a1"
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                        y3="2.28933691"
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                     </property>
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                     </property>
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                     </property>
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                     </property>
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                     </property>
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                        z3="0.71301318"/>
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                        id="a18"
                        x3="2.35554642"
                        y3="-1.82068166"
                        z3="-0.27936419"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-4.26179616"
                        y3="-0.24833125"
                        z3="-2.06759169"/>
                  <atom elementType="C"
                        id="a20"
                        x3="1.65949773"
                        y3="-0.97187572"
                        z3="2.02529146"/>
                  <atom elementType="C"
                        id="a21"
                        x3="3.8853672"
                        y3="-1.82661865"
                        z3="-0.12148188"/>
                  <atom elementType="C"
                        id="a22"
                        x3="3.66723307"
                        y3="0.69430908"
                        z3="-0.25979344"/>
                  <atom elementType="C"
                        id="a23"
                        x3="4.50756513"
                        y3="-0.49946828"
                        z3="-0.55141185"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-1.81517732"
                        y3="0.83031674"
                        z3="-1.2644697"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-0.68321443"
                        y3="0.66482313"
                        z3="1.5723519"/>
                  <atom elementType="H"
                        id="a26"
                        x3="0.29254785"
                        y3="-0.34653535"
                        z3="-1.16702849"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-2.03479648"
                        y3="-1.58521498"
                        z3="-1.57885328"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-2.66493326"
                        y3="-2.62730239"
                        z3="-0.27744495"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-2.67714395"
                        y3="2.89126821"
                        z3="-0.37669105"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-2.82872704"
                        y3="2.23547279"
                        z3="1.26906404"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-0.71559657"
                        y3="-2.10615516"
                        z3="1.15881527"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-0.1582709"
                        y3="-2.65443883"
                        z3="-0.42981465"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-5.01457038"
                        y3="1.50776538"
                        z3="0.75750542"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-4.8357937"
                        y3="2.02881587"
                        z3="-0.93806666"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-0.26015099"
                        y3="2.90389852"
                        z3="0.57734568"/>
                  <atom elementType="H"
                        id="a36"
                        x3="0.2801364"
                        y3="2.15704883"
                        z3="-0.94642242"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-3.72879665"
                        y3="-1.57595632"
                        z3="1.78941822"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-2.13384548"
                        y3="-0.87068695"
                        z3="2.19050786"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-3.58412341"
                        y3="0.16134129"
                        z3="2.11598173"/>
                  <atom elementType="H"
                        id="a40"
                        x3="1.62214945"
                        y3="1.91824775"
                        z3="1.82245372"/>
                  <atom elementType="H"
                        id="a41"
                        x3="2.25658866"
                        y3="2.82158755"
                        z3="0.43283219"/>
                  <atom elementType="H"
                        id="a42"
                        x3="2.11012286"
                        y3="-1.7281477"
                        z3="-1.35675911"/>
                  <atom elementType="H"
                        id="a43"
                        x3="1.95229168"
                        y3="-2.79157078"
                        z3="0.06019158"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-5.22671538"
                        y3="0.13217964"
                        z3="-2.45747864"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-3.46166101"
                        y3="0.31066591"
                        z3="-2.5850304"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-4.18071968"
                        y3="-1.31431895"
                        z3="-2.34219727"/>
                  <atom elementType="H"
                        id="a47"
                        x3="1.20232077"
                        y3="-1.9560691"
                        z3="2.22928359"/>
                  <atom elementType="H"
                        id="a48"
                        x3="2.69193316"
                        y3="-0.9933335"
                        z3="2.41739145"/>
                  <atom elementType="H"
                        id="a49"
                        x3="1.10254991"
                        y3="-0.21480947"
                        z3="2.6034461"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-6.12622907"
                        y3="-0.70000598"
                        z3="-0.39620347"/>
                  <atom elementType="H"
                        id="a51"
                        x3="4.353161"
                        y3="-2.6290613"
                        z3="-0.71802803"/>
                  <atom elementType="H"
                        id="a52"
                        x3="4.17138669"
                        y3="-2.00620107"
                        z3="0.93456001"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a22" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a2 a50" order="S"/>
                  <bond atomRefs2="a3 a23" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a24" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a6 a25" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a26" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a27" order="S"/>
                  <bond atomRefs2="a9 a28" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a10 a18" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a30" order="S"/>
                  <bond atomRefs2="a11 a29" order="S"/>
                  <bond atomRefs2="a12 a31" order="S"/>
                  <bond atomRefs2="a12 a32" order="S"/>
                  <bond atomRefs2="a13 a34" order="S"/>
                  <bond atomRefs2="a13 a33" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a36" order="S"/>
                  <bond atomRefs2="a14 a35" order="S"/>
                  <bond atomRefs2="a15 a39" order="S"/>
                  <bond atomRefs2="a15 a38" order="S"/>
                  <bond atomRefs2="a15 a37" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a22" order="S"/>
                  <bond atomRefs2="a17 a40" order="S"/>
                  <bond atomRefs2="a17 a41" order="S"/>
                  <bond atomRefs2="a18 a21" order="S"/>
                  <bond atomRefs2="a18 a42" order="S"/>
                  <bond atomRefs2="a18 a43" order="S"/>
                  <bond atomRefs2="a19 a44" order="S"/>
                  <bond atomRefs2="a19 a45" order="S"/>
                  <bond atomRefs2="a19 a46" order="S"/>
                  <bond atomRefs2="a20 a48" order="S"/>
                  <bond atomRefs2="a20 a47" order="S"/>
                  <bond atomRefs2="a20 a49" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a52" order="S"/>
                  <bond atomRefs2="a21 a51" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">307.6657999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C20H29ClO2/c1-18-9-8-16(22)17(21)15(18)5-4-12-13(18)6-10-19(2)14(12)7-11-20(19,3)23/h12-14,23H,4-11H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,15,19,14,17,12,11,21,18,9,13,6,7,5,16,23,22,10,4,8,1,3,2/CRV:15.3,16.3,17.3,22.1/rA:52ClOO1CCCCCCCCCCCCC3CCCCCC3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s6;s2s4;s4;s7;s5;s7s9;s8s11;s6;s4;s10;s14s16;s10;s8;s10;s18;s1s16;s3s21s22;s5;s6;s7;s9;s9;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s15;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;s2;s21;s21;/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-KIMIK2028</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000227107</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">8-Jan-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">150</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C20H29ClO2)]</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="4.5216"
                        y3="2.28934"
                        z3="-0.58977"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-5.27257"
                        y3="-0.90915"
                        z3="0.06083"/>
                  <atom elementType="O"
                        id="a3"
                        x3="5.65934"
                        y3="-0.43363"
                        z3="-1.06116"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-2.83794"
                        y3="-0.47481"
                        z3="0.12504"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.98186"
                        y3="0.79688"
                        z3="-0.16389"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.57581"
                        y3="0.74088"
                        z3="0.47016"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.1751"
                        y3="-0.5175"
                        z3="-0.07083"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-4.20594"
                        y3="-0.06774"
                        z3="-0.53523"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.10284"
                        y3="-1.69457"
                        z3="-0.47813"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.65056"
                        y3="-0.66573"
                        z3="0.49311"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.92083"
                        y3="1.97921"
                        z3="0.19637"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-0.66346"
                        y3="-1.8205"
                        z3="0.09175"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-4.35811"
                        y3="1.44533"
                        z3="-0.12904"/>
                  <atom elementType="C"
                        id="a14"
                        x3="0.23828"
                        y3="2.01207"
                        z3="0.15276"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.07737"
                        y3="-0.69877"
                        z3="1.6455"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.40069"
                        y3="0.67099"
                        z3="0.27001"/>
                  <atom elementType="C"
                        id="a17"
                        x3="1.67784"
                        y3="1.92692"
                        z3="0.71301"/>
                  <atom elementType="C"
                        id="a18"
                        x3="2.35555"
                        y3="-1.82068"
                        z3="-0.27936"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-4.2618"
                        y3="-0.24833"
                        z3="-2.06759"/>
                  <atom elementType="C"
                        id="a20"
                        x3="1.6595"
                        y3="-0.97188"
                        z3="2.02529"/>
                  <atom elementType="C"
                        id="a21"
                        x3="3.88537"
                        y3="-1.82662"
                        z3="-0.12148"/>
                  <atom elementType="C"
                        id="a22"
                        x3="3.66723"
                        y3="0.69431"
                        z3="-0.25979"/>
                  <atom elementType="C"
                        id="a23"
                        x3="4.50757"
                        y3="-0.49947"
                        z3="-0.55141"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-1.81518"
                        y3="0.83032"
                        z3="-1.26447"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-0.68321"
                        y3="0.66482"
                        z3="1.57235"/>
                  <atom elementType="H"
                        id="a26"
                        x3="0.29255"
                        y3="-0.34654"
                        z3="-1.16703"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-2.0348"
                        y3="-1.58522"
                        z3="-1.57885"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-2.66493"
                        y3="-2.6273"
                        z3="-0.27745"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-2.67714"
                        y3="2.89127"
                        z3="-0.37669"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-2.82873"
                        y3="2.23547"
                        z3="1.26906"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-0.7156"
                        y3="-2.10616"
                        z3="1.15882"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-0.15827"
                        y3="-2.65444"
                        z3="-0.42982"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-5.01457"
                        y3="1.50777"
                        z3="0.75751"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-4.83579"
                        y3="2.02882"
                        z3="-0.93807"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-0.26015"
                        y3="2.9039"
                        z3="0.57735"/>
                  <atom elementType="H"
                        id="a36"
                        x3="0.28014"
                        y3="2.15705"
                        z3="-0.94642"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-3.7288"
                        y3="-1.57596"
                        z3="1.78942"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-2.13384"
                        y3="-0.87069"
                        z3="2.19051"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-3.58412"
                        y3="0.16134"
                        z3="2.11598"/>
                  <atom elementType="H"
                        id="a40"
                        x3="1.62215"
                        y3="1.91825"
                        z3="1.82245"/>
                  <atom elementType="H"
                        id="a41"
                        x3="2.25659"
                        y3="2.82159"
                        z3="0.43283"/>
                  <atom elementType="H"
                        id="a42"
                        x3="2.11012"
                        y3="-1.72815"
                        z3="-1.35676"/>
                  <atom elementType="H"
                        id="a43"
                        x3="1.95229"
                        y3="-2.79157"
                        z3="0.06019"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-5.22672"
                        y3="0.13218"
                        z3="-2.45748"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-3.46166"
                        y3="0.31067"
                        z3="-2.58503"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-4.18072"
                        y3="-1.31432"
                        z3="-2.3422"/>
                  <atom elementType="H"
                        id="a47"
                        x3="1.20232"
                        y3="-1.95607"
                        z3="2.22928"/>
                  <atom elementType="H"
                        id="a48"
                        x3="2.69193"
                        y3="-0.99333"
                        z3="2.41739"/>
                  <atom elementType="H"
                        id="a49"
                        x3="1.10255"
                        y3="-0.21481"
                        z3="2.60345"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-6.12623"
                        y3="-0.70001"
                        z3="-0.3962"/>
                  <atom elementType="H"
                        id="a51"
                        x3="4.35316"
                        y3="-2.62906"
                        z3="-0.71803"/>
                  <atom elementType="H"
                        id="a52"
                        x3="4.17139"
                        y3="-2.0062"
                        z3="0.93456"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a22" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a2 a50" order="S"/>
                  <bond atomRefs2="a3 a23" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a24" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a6 a25" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a26" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a27" order="S"/>
                  <bond atomRefs2="a9 a28" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a10 a18" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a30" order="S"/>
                  <bond atomRefs2="a11 a29" order="S"/>
                  <bond atomRefs2="a12 a31" order="S"/>
                  <bond atomRefs2="a12 a32" order="S"/>
                  <bond atomRefs2="a13 a34" order="S"/>
                  <bond atomRefs2="a13 a33" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a36" order="S"/>
                  <bond atomRefs2="a14 a35" order="S"/>
                  <bond atomRefs2="a15 a39" order="S"/>
                  <bond atomRefs2="a15 a38" order="S"/>
                  <bond atomRefs2="a15 a37" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a22" order="S"/>
                  <bond atomRefs2="a17 a40" order="S"/>
                  <bond atomRefs2="a17 a41" order="S"/>
                  <bond atomRefs2="a18 a21" order="S"/>
                  <bond atomRefs2="a18 a42" order="S"/>
                  <bond atomRefs2="a18 a43" order="S"/>
                  <bond atomRefs2="a19 a44" order="S"/>
                  <bond atomRefs2="a19 a45" order="S"/>
                  <bond atomRefs2="a19 a46" order="S"/>
                  <bond atomRefs2="a20 a48" order="S"/>
                  <bond atomRefs2="a20 a47" order="S"/>
                  <bond atomRefs2="a20 a49" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a52" order="S"/>
                  <bond atomRefs2="a21 a51" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
               </bondArray>
               <formula concise="C20H29ClO2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">307.6657999999998</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/C20H29ClO2/c1-18-9-8-16(22)17(21)15(18)5-4-12-13(18)6-10-19(2)14(12)7-11-20(19,3)23/h12-14,23H,4-11H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,15,19,14,17,12,11,21,18,9,13,6,7,5,16,23,22,10,4,8,1,3,2/CRV:15.3,16.3,17.3,22.1/rA:52ClOO1CCCCCCCCCCCCC3CCCCCC3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s6;s2s4;s4;s7;s5;s7s9;s8s11;s6;s4;s10;s14s16;s10;s8;s10;s18;s1s16;s3s21s22;s5;s6;s7;s9;s9;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s15;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;s2;s21;s21;/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-26937.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=000227107-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">000227107</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="52">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="52">35 16 16 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 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="52">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 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 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="52">3 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 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="52">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000689 0.000166 0.043947 0.016118</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">NO YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.822371e-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">2247.1381368605</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">296</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">680</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">296</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">91</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">91</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">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</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">C20H29ClO2</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="4.514493"
                                 y3="2.003899"
                                 z3="-0.407983">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-5.433237"
                                 y3="-0.728181"
                                 z3="-0.010745">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="5.518241"
                                 y3="-0.739451"
                                 z3="-1.038656">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-2.980534"
                                 y3="-0.422393"
                                 z3="0.093931">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-2.05919"
                                 y3="0.819539"
                                 z3="-0.111678">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.663377"
                                 y3="0.653929"
                                 z3="0.525835">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.028173"
                                 y3="-0.605603"
                                 z3="-0.086862">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-4.320496"
                                 y3="0.092852"
                                 z3="-0.548037">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.302284"
                                 y3="-1.63885"
                                 z3="-0.578553">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.489296"
                                 y3="-0.862404"
                                 z3="0.475421">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.940769"
                                 y3="2.023777"
                                 z3="0.314892">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.87613"
                                 y3="-1.871947"
                                 z3="-0.009183">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-4.400113"
                                 y3="1.584162"
                                 z3="-0.050853">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="0.216265"
                                 y3="1.899221"
                                 z3="0.291539">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.244323"
                                 y3="-0.726053"
                                 z3="1.596426">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.307518"
                                 y3="0.445708"
                                 z3="0.338896">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="1.644728"
                                 y3="1.707341"
                                 z3="0.853794">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="2.14222"
                                 y3="-2.002424"
                                 z3="-0.362249">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-4.371809"
                                 y3="0.008906"
                                 z3="-2.088873">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="1.469327"
                                 y3="-1.261285"
                                 z3="1.98601">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="3.668361"
                                 y3="-2.095418"
                                 z3="-0.196234">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="3.578264"
                                 y3="0.437061"
                                 z3="-0.181197">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="4.360161"
                                 y3="-0.777776"
                                 z3="-0.54052">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-1.881322"
                                 y3="0.911402"
                                 z3="-1.207166">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-0.78419"
                                 y3="0.516471"
                                 z3="1.620663">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="0.163734"
                                 y3="-0.374418"
                                 z3="-1.169841">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-2.219121"
                                 y3="-1.466296"
                                 z3="-1.670104">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-2.912238"
                                 y3="-2.5524"
                                 z3="-0.438581">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-2.646565"
                                 y3="2.955507"
                                 z3="-0.199845">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-2.845402"
                                 y3="2.209293"
                                 z3="1.401774">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-0.951962"
                                 y3="-2.219004"
                                 z3="1.038074">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-0.40885"
                                 y3="-2.697113"
                                 z3="-0.577913">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-5.060412"
                                 y3="1.625688"
                                 z3="0.834064">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-4.840741"
                                 y3="2.239235"
                                 z3="-0.825371">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-0.240504"
                                 y3="2.787647"
                                 z3="0.767056">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="0.275051"
                                 y3="2.108511"
                                 z3="-0.796447">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-3.940203"
                                 y3="-1.576261"
                                 z3="1.68262">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-2.315467"
                                 y3="-0.97838"
                                 z3="2.1353">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-3.711402"
                                 y3="0.128384"
                                 z3="2.115761">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="1.578881"
                                 y3="1.634002"
                                 z3="1.960285">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="2.27011"
                                 y3="2.586946"
                                 z3="0.632246">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="1.911276"
                                 y3="-1.832187"
                                 z3="-1.433351">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="1.68776"
                                 y3="-2.970509"
                                 z3="-0.085095">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-5.312932"
                                 y3="0.460812"
                                 z3="-2.460274">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-3.540087"
                                 y3="0.55712"
                                 z3="-2.566508">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-4.341918"
                                 y3="-1.04113"
                                 z3="-2.427756">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="0.961543"
                                 y3="-2.231653"
                                 z3="2.126733">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="2.49588"
                                 y3="-1.358818"
                                 z3="2.38199">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="0.945996"
                                 y3="-0.513575"
                                 z3="2.606219">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-6.271251"
                                 y3="-0.448652"
                                 z3="-0.459019">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="4.100539"
                                 y3="-2.882727"
                                 z3="-0.838089">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="3.935669"
                                 y3="-2.353185"
                                 z3="0.84846">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a22" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a50" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a24" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a6 a25" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a26" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a9 a28" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a30" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a12 a32" order="S"/>
                           <bond atomRefs2="a13 a34" order="S"/>
                           <bond atomRefs2="a13 a33" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a36" order="S"/>
                           <bond atomRefs2="a14 a35" order="S"/>
                           <bond atomRefs2="a15 a39" order="S"/>
                           <bond atomRefs2="a15 a38" order="S"/>
                           <bond atomRefs2="a15 a37" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a22" order="S"/>
                           <bond atomRefs2="a17 a40" order="S"/>
                           <bond atomRefs2="a17 a41" order="S"/>
                           <bond atomRefs2="a18 a21" order="S"/>
                           <bond atomRefs2="a18 a42" order="S"/>
                           <bond atomRefs2="a18 a43" order="S"/>
                           <bond atomRefs2="a19 a44" order="S"/>
                           <bond atomRefs2="a19 a45" order="S"/>
                           <bond atomRefs2="a19 a46" order="S"/>
                           <bond atomRefs2="a20 a48" order="S"/>
                           <bond atomRefs2="a20 a47" order="S"/>
                           <bond atomRefs2="a20 a49" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a52" order="S"/>
                           <bond atomRefs2="a21 a51" order="S"/>
                           <bond atomRefs2="a22 a23" order="S"/>
                        </bondArray>
                        <formula concise="C20H29ClO2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">307.6657999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C20H29ClO2/c1-18-9-8-16(22)17(21)15(18)5-4-12-13(18)6-10-19(2)14(12)7-11-20(19,3)23/h12-14,23H,4-11H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,15,19,14,17,12,11,21,18,9,13,6,7,5,16,23,22,10,4,8,1,3,2/CRV:15.3,16.3,17.3,22.1/rA:52ClOO1CCCCCCCCCCCCC3CCCCCC3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s6;s2s4;s4;s7;s5;s7s9;s8s11;s6;s4;s10;s14s16;s10;s8;s10;s18;s1s16;s3s21s22;s5;s6;s7;s9;s9;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s15;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;s2;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.5521491 0.1233699 0.1122948</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= 20100 NPrTT= 99359 LenC2= 17770 LenP2D= 56027.</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= 296 RedAO= T EigKep= 7.30D-04 NBF= 296</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 296 1.00D-06 EigRej= -1.00D+00 NBFU= 296</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= 283 285 286 286 286 MxSgAt= 52 MxSgA2= 52.</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">-1388.15487526332</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1388.11611014179</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.038765121532</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1388.49467149176</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.378561349975</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1388.57405438078</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.079382889019</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1388.67795480076</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.103900419980</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1388.69354681255</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.015592011784</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1388.69591412983</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002367317285</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1388.69618604846</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000271918630</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1388.69620542159</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000019373129</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1388.69725092486</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001045503268</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1388.69725915092</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000008226060</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1388.69725370781</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000005443113</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1388.69726027649</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006568681</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1388.69726050625</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000229758</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1388.69726051381</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000007560</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1388.69726051532</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001514</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1388.69726051545</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000131</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1388.69726051540</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000050</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1388.69726052</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">1.382530781460e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-7.747292722293e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.728926543457e+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=      285550 IEndB=      285550 NGot=   939524096 MDV=   939343099</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939343099 LenY=   939255042</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=    52.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     53 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=11</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= 939523276 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= 800000000 NMat= 159 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= 159 NMatS0= 159 NMatT0= 0 NMatD0= 159 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 159 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">156 vectors produced by pass 0 Test12= 1.87D-14 1.00D-09 XBig12= 4.20D+02 1.37D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 156 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">156 vectors produced by pass 1 Test12= 1.87D-14 1.00D-09 XBig12= 2.09D+02 4.22D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">156 vectors produced by pass 2 Test12= 1.87D-14 1.00D-09 XBig12= 5.04D-01 1.36D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">156 vectors produced by pass 3 Test12= 1.87D-14 1.00D-09 XBig12= 3.36D-04 1.49D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">74 vectors produced by pass 4 Test12= 1.87D-14 1.00D-09 XBig12= 2.17D-08 9.32D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">5 vectors produced by pass 5 Test12= 1.87D-14 1.00D-09 XBig12= 2.01D-12 1.24D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 1.87D-14 1.00D-09 XBig12= 2.26D-15 2.92D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 7.11D-15</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 705 with 159 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 225.19 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">291.965 -1.343 210.261 -12.927 0.684 173.339</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">465.205 4.264 360.287 -57.645 -1.699 327.960</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">PT10770S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Mon Jan  8 08:45:16 2018</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="91">-100.69282 -18.75580 -18.75115 -9.98999 -9.96157 -9.95837 -9.94299 -9.93912 -9.91337 -9.90949 -9.90926 -9.90890 -9.90866 -9.90588 -9.90263 -9.90077 -9.90021 -9.89741 -9.89608 -9.89428 -9.89275 -9.89231 -9.87470 -9.17163 -6.99738 -6.98393 -6.98315 -0.94739 -0.92485 -0.80797 -0.78512 -0.76410 -0.73624 -0.72013 -0.69363 -0.68984 -0.66685 -0.65702 -0.64283 -0.62313 -0.61034 -0.58185 -0.58010 -0.55374 -0.54551 -0.52319 -0.50930 -0.50105 -0.47267 -0.45030 -0.44448 -0.43468 -0.43195 -0.42674 -0.41383 -0.41255 -0.40109 -0.39700 -0.38409 -0.38061 -0.37856 -0.37211 -0.37024 -0.36653 -0.36476 -0.35265 -0.34710 -0.34404 -0.34223 -0.33575 -0.33457 -0.32936 -0.32538 -0.32065 -0.31685 -0.30927 -0.30349 -0.29793 -0.29324 -0.28952 -0.28420 -0.28133 -0.27603 -0.27383 -0.26388 -0.25726 -0.25412 -0.24474 -0.22003 -0.21580 -0.19895</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="205">-0.09480 -0.01341 0.01151 0.03576 0.05891 0.06791 0.07324 0.07564 0.08311 0.08914 0.09200 0.09720 0.10059 0.10714 0.10838 0.11203 0.11706 0.11975 0.12451 0.12992 0.13258 0.13439 0.13623 0.14024 0.14610 0.14893 0.15046 0.15784 0.16296 0.16676 0.16813 0.17234 0.17808 0.18115 0.18642 0.18718 0.19377 0.19615 0.19949 0.20742 0.21043 0.21486 0.21618 0.22177 0.22545 0.22899 0.23110 0.24024 0.24403 0.24417 0.25609 0.26207 0.26998 0.27395 0.27880 0.28574 0.28849 0.29910 0.30063 0.30886 0.31495 0.32063 0.32304 0.32787 0.33656 0.34440 0.34951 0.35424 0.36272 0.36695 0.37068 0.37576 0.37918 0.38901 0.39360 0.40279 0.41021 0.41723 0.42245 0.42439 0.43821 0.44140 0.44407 0.44888 0.45280 0.46564 0.46878 0.47578 0.48790 0.49412 0.49848 0.50919 0.51469 0.52115 0.52946 0.53197 0.53959 0.55100 0.55750 0.57499 0.57861 0.58168 0.59163 0.60002 0.61268 0.61820 0.63948 0.64634 0.64969 0.65750 0.68192 0.70769 0.71843 0.73198 0.73790 0.76693 0.77413 0.79217 0.80360 0.82681 0.83401 0.85164 0.85706 0.87890 0.88542 0.89841 0.90205 0.90804 0.93133 0.93290 0.95130 0.95658 0.96967 0.98084 0.98698 0.99251 1.00603 1.02072 1.02431 1.03278 1.04987 1.05290 1.06763 1.07463 1.08530 1.09781 1.11040 1.11939 1.12251 1.12534 1.14372 1.15699 1.16212 1.17086 1.17991 1.19366 1.21200 1.21781 1.22588 1.23993 1.25319 1.26339 1.27634 1.29066 1.31287 1.32545 1.34035 1.34684 1.39568 1.40655 1.43565 1.47874 1.49008 1.54264 1.63405 1.65731 1.70853 1.80821 5.89947 5.92872 5.94566 8.86273 22.36339 22.47027 22.55196 22.57361 22.59098 22.60486 22.61163 22.62608 22.63816 22.64999 22.66344 22.66970 22.68113 22.69068 22.70909 22.72009 22.74718 22.75619 22.77167 22.78337 41.55824 41.57796 217.77033</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="52">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="52">Cl O O 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 H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="52">-0.034585 -0.460824 -0.196392 0.418815 -0.170123 -0.142109 -0.098726 0.202100 -0.548101 0.232406 -0.557895 -0.540156 -0.480624 -0.476284 -0.817619 0.636741 -0.631311 -0.496297 -0.810563 -0.806485 -0.563233 -0.577857 0.215959 0.219485 0.239332 0.206393 0.210326 0.226880 0.219479 0.226536 0.220930 0.224610 0.233869 0.200966 0.229926 0.219609 0.257356 0.207867 0.228133 0.228783 0.256686 0.224475 0.223728 0.211411 0.227086 0.247753 0.230454 0.234309 0.224889 0.331187 0.251268 0.239437</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="23">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="23">Cl O O 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="23">-0.034585 -0.129637 -0.196392 0.418815 0.049362 0.097223 0.107667 0.202100 -0.110895 0.232406 -0.111879 -0.094616 -0.045789 -0.026749 -0.124263 0.636741 -0.145842 -0.048094 -0.124314 -0.116833 -0.072528 -0.577857 0.215959</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-2.47825044e+00 -1.19880466e-01 3.80184772e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.91965423e+02 -1.34278484e+00 2.10260589e+02 -1.29268990e+01 6.83659797e-01 1.73338752e+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">-8.9028 0.0022 0.0026 0.0026 8.2957 14.3185 28.2703 44.8092 64.9233</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="150">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="150">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="150">28.1754 44.7585 64.9075 79.2534 104.7546 126.2251 142.7492 158.4241 184.7876 189.4389 206.1434 216.3596 230.2883 247.0443 259.9549 268.7897 276.3365 277.0973 286.2633 293.2113 309.6372 318.7017 331.5839 340.4979 374.6310 377.7225 396.6872 406.9636 433.0026 445.4981 463.0118 471.8695 483.3390 522.3910 533.5724 542.7068 551.5490 563.8743 589.1759 634.6296 666.0216 685.8524 703.2260 757.1734 790.0433 804.6521 808.4222 834.9346 840.4989 853.1064 889.9143 905.0507 914.8075 921.0867 930.4774 942.5431 947.2629 964.9931 974.9703 983.1879 994.0886 1009.2791 1029.6380 1032.0829 1041.8253 1044.6016 1070.1079 1080.2464 1085.5425 1111.5933 1119.2687 1121.1479 1123.4128 1134.7797 1144.3454 1157.8275 1172.0574 1184.4326 1187.5161 1191.0138 1202.1461 1222.3759 1231.6892 1238.1589 1239.7151 1252.2263 1264.1905 1271.1781 1278.5823 1283.1817 1293.8345 1303.3221 1317.8345 1321.6226 1323.5239 1328.4517 1335.4815 1341.7954 1348.4146 1353.6179 1356.2266 1370.5479 1385.9760 1391.8050 1393.9959 1442.7209 1457.1394 1460.0180 1466.0403 1466.5292 1466.7284 1469.0740 1471.1594 1474.1194 1476.4182 1481.1959 1485.6379 1491.6250 1493.2872 1583.5969 1601.0677 2916.4207 2929.4765 2959.5102 2966.5758 2971.4747 2973.3236 2976.4778 2978.9812 2986.1645 2988.2990 2990.9853 2995.6914 3001.2755 3005.0333 3031.6880 3038.2545 3045.9659 3048.5514 3053.3932 3057.9882 3067.4527 3069.4160 3076.3864 3078.3475 3086.4771 3086.9664 3089.7680 3101.8978 3557.4963</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="150">6.0971 4.0532 7.2493 4.2431 2.2501 4.0451 1.5966 1.3261 2.4742 2.0885 2.0323 2.7542 3.2126 2.7427 3.0277 1.8229 2.5942 1.6811 1.1174 4.6120 2.8095 2.9045 2.7424 2.5896 2.3004 3.3969 3.4896 3.3340 3.6018 3.2376 3.1924 3.4850 2.6764 3.2654 2.3745 3.4583 2.8106 3.5394 3.2780 4.1293 3.4812 3.7349 3.0925 3.2469 1.6351 2.1930 2.1578 1.9293 2.1132 2.3172 2.5841 2.2993 1.8671 1.8528 1.7837 1.9503 1.9441 2.3226 2.1845 2.5190 2.2267 2.0375 1.9548 1.6889 1.8742 1.6899 1.8762 2.4921 2.4719 2.0000 1.8304 2.0620 2.3008 1.9340 1.9762 2.2055 2.1260 2.2176 1.8243 1.5285 2.0048 1.5897 1.7346 1.5357 1.6164 1.5145 1.6758 1.6006 1.8935 1.4119 1.5342 1.3901 1.4775 1.4124 1.3916 1.4255 1.3539 1.6123 1.4254 1.4178 1.4700 1.4607 1.1942 1.2157 1.2031 1.0788 1.0699 1.0780 1.0787 1.0844 1.0840 1.0688 1.0571 1.0660 1.0586 1.0749 1.0575 1.0798 1.0665 9.6153 11.5251 1.0813 1.0793 1.0689 1.0716 1.0448 1.0541 1.0703 1.0657 1.0545 1.0459 1.0594 1.0548 1.0453 1.0600 1.0994 1.1000 1.1010 1.1000 1.0992 1.0956 1.0964 1.1038 1.0912 1.0990 1.0986 1.0983 1.0993 1.0986 1.0659</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="150">0.0029 0.0048 0.0180 0.0157 0.0145 0.0380 0.0192 0.0196 0.0498 0.0442 0.0509 0.0760 0.1004 0.0986 0.1205 0.0776 0.1167 0.0761 0.0540 0.2336 0.1587 0.1738 0.1777 0.1769 0.1902 0.2855 0.3235 0.3253 0.3979 0.3786 0.4032 0.4572 0.3684 0.5250 0.3983 0.6001 0.5037 0.6630 0.6704 0.9799 0.9098 1.0351 0.9011 1.0968 0.6013 0.8366 0.8309 0.7924 0.8796 0.9936 1.2057 1.1097 0.9206 0.9262 0.9099 1.0208 1.0278 1.2743 1.2234 1.4347 1.2964 1.2229 1.2210 1.0600 1.1985 1.0865 1.2658 1.7134 1.7162 1.4560 1.3510 1.5271 1.7108 1.4673 1.5247 1.7420 1.7207 1.8329 1.5157 1.2775 1.7070 1.3995 1.5504 1.3871 1.4636 1.3992 1.5780 1.5238 1.8238 1.3697 1.5132 1.3913 1.5118 1.4535 1.4362 1.4822 1.4227 1.7103 1.5270 1.5306 1.5931 1.6166 1.3516 1.3875 1.3774 1.3230 1.3384 1.3539 1.3660 1.3741 1.3740 1.3591 1.3480 1.3649 1.3596 1.3895 1.3751 1.4155 1.4012 14.2070 17.4066 5.4189 5.4571 5.5162 5.5564 5.4355 5.4904 5.5865 5.5723 5.5401 5.5029 5.5838 5.5772 5.5475 5.6397 5.9533 5.9826 6.0185 6.0233 6.0377 6.0363 6.0780 6.1270 6.0846 6.1360 6.1663 6.1662 6.1835 6.2278 7.9479</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="150">2.5458 0.7325 1.7909 0.4588 0.1397 0.8794 0.0530 0.7431 0.8950 0.0120 0.6658 3.0841 0.0667 1.2298 5.8022 11.9916 9.4261 18.3793 72.7402 6.3516 5.9652 0.4443 1.1737 1.3241 1.5169 3.7383 4.7496 1.7051 0.3010 1.6451 5.0873 2.9541 1.3051 6.4797 4.8970 8.0096 4.0412 2.0010 1.4435 8.1553 2.9431 2.3035 2.7630 8.3340 4.7551 25.8555 2.7733 1.8192 31.4139 3.3819 8.0939 14.9090 11.9412 9.5506 19.5971 9.6357 37.3781 1.4214 0.4250 0.1241 1.6554 14.5505 5.0412 30.3436 10.1242 58.1712 4.7965 7.5756 16.1106 1.5055 11.2555 3.5387 9.5531 5.4587 24.3830 4.5671 6.3018 45.2306 2.7978 8.5928 0.3379 4.4717 13.3788 17.6460 7.0530 2.7601 5.6520 4.0690 12.5171 3.7915 11.0735 2.0973 2.2903 3.4500 4.6929 0.9418 0.5164 4.9883 2.5766 0.8662 1.7847 4.1283 31.1128 23.3921 17.0236 18.0565 2.0977 18.8411 2.1720 6.8998 19.6770 4.4159 21.8515 0.5725 6.3816 1.9999 2.7425 8.9074 8.9249 122.7205 183.9125 7.3529 17.3832 9.4074 10.3765 4.5988 41.4067 41.8212 32.1572 13.0121 28.4578 36.6628 15.2012 48.6456 30.8999 26.9830 36.2295 10.0929 54.3179 21.3113 51.1513 18.6794 52.8058 11.8671 40.9565 8.5755 50.3463 25.1655 17.9998 2.5324</array>
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                        <array dataType="xsd:integer" dictRef="x:elementType" size="52">17 8 8 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 1 1 1</array>
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                     </list>
                     <scalar cmlx:templateRef="molmass"
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                             dictRef="cc:molmass">336.18561</scalar>
                     <matrix cols="3"
                             dataType="xsd:double"
                             dictRef="cc:moi.eigenvectors"
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                            dictRef="cc:rotconst"
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                             dictRef="cc:zpe.correction"
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                             dictRef="cc:zpe.sumelectzpe"
                             units="nonsi:hartree">-1388.249612</scalar>
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                             dictRef="cc:zpe.sumelectthermal"
                             units="nonsi:hartree">-1388.227191</scalar>
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                             units="nonsi:hartree">-1388.226247</scalar>
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                             units="nonsi:hartree">-1388.299026</scalar>
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               </property>
               <property>
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                        <scalar dataType="xsd:double" dictRef="cc:s.total">153.178</scalar>
                     </list>
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                        <scalar dataType="xsd:double" dictRef="cc:cv.elect">0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.elect">0.000</scalar>
                     </list>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.927</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">3.003</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">7</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.910</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.767</scalar>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">8</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.621</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.893</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">9</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.861</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.279</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">10</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.633</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.854</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.233</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">11</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.641</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.831</scalar>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">12</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.645</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.816</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.989</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">13</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.795</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">14</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.768</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.752</scalar>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">15</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.668</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.746</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.662</scalar>
                        </list>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">16</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.673</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.604</scalar>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">17</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.678</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.717</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">19</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.684</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.699</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.496</scalar>
                        </list>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">20</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.688</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.686</scalar>
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                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">21</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.699</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.655</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.364</scalar>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">22</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.705</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.638</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.317</scalar>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">23</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.714</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.612</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.252</scalar>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">24</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.720</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.595</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.210</scalar>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">25</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.746</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.524</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.061</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.477</scalar>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">28</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.772</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.455</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.937</scalar>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">29</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.794</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.398</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.849</scalar>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">30</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.371</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.810</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">31</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">32</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.732</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">33</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.287</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.701</scalar>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">34</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.877</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.604</scalar>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">35</scalar>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">37</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.136</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.541</scalar>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">38</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.920</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.469</scalar>
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                        <scalar dataType="xsd:double" dictRef="cc:lnq.vibv0">16.919632</scalar>
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                        <scalar dataType="xsd:double" dictRef="cc:lnq.elect">0.000000</scalar>
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                        <scalar dataType="xsd:double" dictRef="cc:lnq.trans">19.305619</scalar>
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                     <list cmlx:templateRef="rot">
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                        <scalar dataType="xsd:double" dictRef="cc:logq.rot">6.996656</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.rot">16.110397</scalar>
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                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-6.2991 -0.3047 0.9663</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">6.3801</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-182.0410 -143.7214 -145.0554</array>
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</module>
