<?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-KIMIK2072</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000222637</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">4-Dec-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Cl"
                        id="a1"
                        x3="4.59105"
                        y3="-1.70656"
                        z3="-1.9181"/>
                  <atom elementType="Cl"
                        id="a2"
                        x3="4.4588"
                        y3="3.61763"
                        z3="-2.71075"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-0.16052"
                        y3="-1.98247"
                        z3="0.72767"/>
                  <atom elementType="O"
                        id="a4"
                        x3="0.82957"
                        y3="-0.12298"
                        z3="1.55376"/>
                  <atom elementType="O"
                        id="a5"
                        x3="3.3239"
                        y3="-1.04783"
                        z3="0.65789"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-5.38435"
                        y3="1.49681"
                        z3="-0.0709"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-3.91724"
                        y3="1.03867"
                        z3="-0.42602"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-5.83161"
                        y3="0.33495"
                        z3="-1.03709"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-4.46783"
                        y3="0.48794"
                        z3="-1.77432"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-3.48813"
                        y3="-0.14335"
                        z3="0.46989"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-5.83798"
                        y3="-1.01134"
                        z3="-0.30004"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-4.4504"
                        y3="-1.35511"
                        z3="0.29685"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-5.70858"
                        y3="2.88237"
                        z3="-0.63711"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-5.83533"
                        y3="1.44837"
                        z3="1.38044"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.03073"
                        y3="-0.5335"
                        z3="0.15792"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-1.48074"
                        y3="-1.52964"
                        z3="1.17085"/>
                  <atom elementType="C"
                        id="a17"
                        x3="0.9238"
                        y3="-1.17839"
                        z3="0.97972"/>
                  <atom elementType="C"
                        id="a18"
                        x3="2.16183"
                        y3="-1.87452"
                        z3="0.39017"/>
                  <atom elementType="C"
                        id="a19"
                        x3="2.46964"
                        y3="-3.16667"
                        z3="1.12197"/>
                  <atom elementType="C"
                        id="a20"
                        x3="3.49597"
                        y3="0.04283"
                        z3="-0.18692"/>
                  <atom elementType="C"
                        id="a21"
                        x3="4.1603"
                        y3="-0.12904"
                        z3="-1.41348"/>
                  <atom elementType="C"
                        id="a22"
                        x3="3.11193"
                        y3="1.31515"
                        z3="0.25599"/>
                  <atom elementType="C"
                        id="a23"
                        x3="4.46814"
                        y3="0.97658"
                        z3="-2.2073"/>
                  <atom elementType="C"
                        id="a24"
                        x3="3.41684"
                        y3="2.4271"
                        z3="-0.53062"/>
                  <atom elementType="C"
                        id="a25"
                        x3="4.08801"
                        y3="2.24056"
                        z3="-1.74468"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-3.1658"
                        y3="1.83106"
                        z3="-0.48125"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-6.73934"
                        y3="0.5080"
                        z3="-1.62096"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-4.47255"
                        y3="1.21487"
                        z3="-2.59151"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-4.01225"
                        y3="-0.4297"
                        z3="-2.1500"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-3.53558"
                        y3="0.19838"
                        z3="1.53295"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-6.60446"
                        y3="-0.99673"
                        z3="0.49606"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-6.14213"
                        y3="-1.81259"
                        z3="-0.99837"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-3.97219"
                        y3="-2.10782"
                        z3="-0.35874"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-4.58699"
                        y3="-1.85065"
                        z3="1.2736"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-6.78342"
                        y3="3.08698"
                        z3="-0.5861"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-5.40919"
                        y3="2.98933"
                        z3="-1.68505"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-5.19492"
                        y3="3.66847"
                        z3="-0.07301"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-5.64928"
                        y3="0.48069"
                        z3="1.85766"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-6.91141"
                        y3="1.6415"
                        z3="1.46163"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-5.31689"
                        y3="2.20738"
                        z3="1.97783"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-1.95069"
                        y3="-0.94779"
                        z3="-0.86624"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-1.39213"
                        y3="0.37531"
                        z3="0.15725"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-1.38863"
                        y3="-1.10274"
                        z3="2.18453"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-2.03174"
                        y3="-2.48659"
                        z3="1.19531"/>
                  <atom elementType="H"
                        id="a45"
                        x3="2.0302"
                        y3="-2.0144"
                        z3="-0.70718"/>
                  <atom elementType="H"
                        id="a46"
                        x3="1.60017"
                        y3="-3.83872"
                        z3="1.12884"/>
                  <atom elementType="H"
                        id="a47"
                        x3="3.31198"
                        y3="-3.69194"
                        z3="0.64864"/>
                  <atom elementType="H"
                        id="a48"
                        x3="2.7668"
                        y3="-2.97664"
                        z3="2.16466"/>
                  <atom elementType="H"
                        id="a49"
                        x3="2.57375"
                        y3="1.40805"
                        z3="1.20721"/>
                  <atom elementType="H"
                        id="a50"
                        x3="4.99173"
                        y3="0.85658"
                        z3="-3.15744"/>
                  <atom elementType="H"
                        id="a51"
                        x3="3.13341"
                        y3="3.42886"
                        z3="-0.20319"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a21" order="S"/>
                  <bond atomRefs2="a2 a25" order="S"/>
                  <bond atomRefs2="a3 a16" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a4 a17" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a5 a20" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a26" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a27" order="S"/>
                  <bond atomRefs2="a9 a28" order="S"/>
                  <bond atomRefs2="a9 a29" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a10 a30" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a32" order="S"/>
                  <bond atomRefs2="a11 a31" order="S"/>
                  <bond atomRefs2="a12 a33" order="S"/>
                  <bond atomRefs2="a12 a34" order="S"/>
                  <bond atomRefs2="a13 a37" order="S"/>
                  <bond atomRefs2="a13 a35" order="S"/>
                  <bond atomRefs2="a13 a36" order="S"/>
                  <bond atomRefs2="a14 a39" order="S"/>
                  <bond atomRefs2="a14 a40" order="S"/>
                  <bond atomRefs2="a14 a38" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a42" order="S"/>
                  <bond atomRefs2="a15 a41" order="S"/>
                  <bond atomRefs2="a16 a44" order="S"/>
                  <bond atomRefs2="a16 a43" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a45" order="S"/>
                  <bond atomRefs2="a19 a48" order="S"/>
                  <bond atomRefs2="a19 a47" order="S"/>
                  <bond atomRefs2="a19 a46" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a49" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a23 a50" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a24 a51" order="S"/>
               </bondArray>
               <formula concise="C20H26Cl2O3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">359.1181999999997</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/C20H26Cl2O3/c1-12(25-18-7-6-15(21)11-17(18)22)19(23)24-9-8-13-4-5-14-10-16(13)20(14,2)3/h6-7,11-14,16H,4-5,8-10H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,13,14,12,11,24,22,15,16,9,23,18,10,8,25,7,21,20,17,6,2,1,4,3,5/E:(2,3)/CRV:6.3,7.3,11.3,15.3,17.3,18.3,19.3,23.1/rA:51ClClOO1OCCCCCCCCCCCC3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7s8;s7;s8;s10s11;s6;s6;s10;s3s15;s3s4;s5s17;s18;s5;s1s20;s20;s21;s22;s2s23s24;s7;s8;s9;s9;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s18;s19;s19;s19;s22;s23;s24;/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-19123.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=000222637.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000222637</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="51">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="51">35 35 16 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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="51">34.9688527 34.9688527 15.9949146 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="51">3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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="51">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="53">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="53">1 2 3 3 4 5 5 6 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 13 13 13 14 14 14 15 15 15 16 16 17 18 18 19 19 19 20 20 21 22 22 23 23 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="53">21 25 16 17 17 18 20 7 8 13 14 9 10 26 9 11 27 28 29 12 15 30 12 31 32 33 34 35 36 37 38 39 40 16 41 42 43 44 18 19 45 46 47 48 21 22 23 24 49 25 50 25 51</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="53">1.7114 1.7225 1.4644 1.3732 1.2051 1.451 1.3903 1.5775 1.5759 1.5315 1.5206 1.557 1.544 1.0934 1.5578 1.5349 1.0931 1.0937 1.0912 1.557 1.5406 1.1176 1.5491 1.1052 1.1055 1.1068 1.1037 1.0953 1.0951 1.0954 1.0949 1.0963 1.0963 1.5234 1.1077 1.1107 1.1038 1.1045 1.5378 1.5166 1.114 1.0989 1.0998 1.1007 1.4055 1.4009 1.3955 1.3958 1.0969 1.3986 1.0915 1.3997 1.0914</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="53">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="101">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="101">16 18 7 7 7 8 8 13 6 6 6 9 9 10 6 6 6 9 9 11 7 7 7 8 8 28 7 7 7 12 12 15 8 8 8 12 12 31 10 10 10 11 11 33 6 6 6 35 35 36 6 6 6 38 38 39 10 10 10 16 16 41 3 3 3 15 15 43 3 3 4 5 5 5 17 17 19 18 18 18 46 46 47 5 5 21 1 1 20 20 20 24 21 21 25 22 22 25 2 2 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="101">3 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 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="101">17 20 8 13 14 13 14 14 9 10 26 10 26 26 9 11 27 11 27 27 8 28 29 28 29 29 12 15 30 15 30 30 12 31 32 31 32 32 11 33 34 33 34 34 35 36 37 36 37 37 38 39 40 39 40 40 16 41 42 41 42 42 15 43 44 43 44 44 4 18 18 17 19 45 19 45 45 46 47 48 47 48 48 21 22 22 20 23 23 24 49 49 25 50 50 25 51 51 23 24 24</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="101">118.3761 115.7186 84.9403 112.1118 118.781 112.3494 118.5242 108.597 88.2117 110.4986 116.1074 109.2662 117.1033 113.1473 88.2398 110.6985 116.5162 108.4838 117.3009 113.074 86.2448 114.4207 116.6112 114.5245 116.4767 107.6669 111.0729 109.8329 107.8206 111.4104 108.5076 108.0708 112.0831 109.7057 109.4837 110.2782 109.2071 105.8898 115.0677 109.1516 109.1199 108.0404 109.2539 105.802 111.0716 112.5988 111.0739 107.1328 107.5838 107.1266 113.1896 110.8668 110.9657 106.8716 107.1006 107.5704 111.8682 110.5057 109.682 110.1278 109.1378 105.3024 109.0536 108.8021 100.8674 112.8217 113.6497 110.8794 122.5801 107.4731 129.9414 108.4275 103.5236 110.3591 111.3522 109.8368 113.0986 111.3142 110.7763 111.3949 108.4574 108.2549 106.4624 119.5299 119.1084 121.1016 119.2763 120.4689 120.2545 119.0448 119.053 121.9006 117.8983 120.9255 121.176 119.1696 120.3612 120.4691 118.5856 118.8903 122.5239</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="101">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="157">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="157">17 17 17 16 16 20 20 20 18 18 8 8 8 13 13 13 14 14 14 7 7 7 13 13 13 14 14 14 7 7 7 8 8 8 14 14 14 7 7 7 8 8 8 13 13 13 6 6 6 10 10 10 26 26 26 6 6 6 9 9 9 26 26 26 6 6 6 11 11 11 27 27 27 6 6 6 9 9 9 27 27 27 7 7 7 15 15 15 30 30 30 7 7 7 12 12 12 30 30 30 8 8 8 31 31 31 32 32 32 10 10 10 41 41 41 42 42 42 3 3 3 4 4 4 5 5 5 17 17 17 45 45 45 5 5 22 22 5 5 21 21 1 1 20 20 20 20 49 49 21 21 50 50 22 22 51 51</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="157">3 3 3 3 3 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 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 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 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="157">16 16 16 17 17 18 18 18 20 20 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="157">15 43 44 4 18 17 19 45 21 22 9 10 26 9 10 26 9 10 26 9 11 27 9 11 27 9 11 27 35 36 37 35 36 37 35 36 37 38 39 40 38 39 40 38 39 40 8 28 29 8 28 29 8 28 29 12 15 30 12 15 30 12 15 30 7 28 29 7 28 29 7 28 29 12 31 32 12 31 32 12 31 32 11 33 34 11 33 34 11 33 34 16 41 42 16 41 42 16 41 42 10 33 34 10 33 34 10 33 34 3 43 44 3 43 44 3 43 44 5 19 45 5 19 45 46 47 48 46 47 48 46 47 48 1 23 1 23 24 49 24 49 25 50 25 50 25 51 25 51 2 24 2 24 2 23 2 23</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="157">80.943 -42.4972 -159.1595 0.3201 -178.9123 -79.2312 162.4186 41.1105 -85.1686 100.6245 26.0082 -83.9152 145.5007 -86.0825 163.9942 33.41 145.8978 35.9744 -94.6097 -25.9936 83.1211 -145.8279 85.8564 -165.0289 -33.9779 -146.1261 -37.0114 94.0396 166.9115 46.7573 -73.3906 73.2353 -46.9189 -167.0668 -59.8509 179.9949 59.8471 -51.0748 -171.1543 69.371 49.5299 -70.5496 169.9758 179.285 59.2055 -60.2692 -26.2835 88.9967 -144.1134 84.8306 -159.8891 -32.9993 -144.8777 -29.5975 97.2924 59.0391 -177.2605 -59.7241 -36.4343 87.2662 -155.1975 -168.8349 -45.1345 72.4019 26.3112 -88.8688 144.268 -84.9475 159.8725 33.0093 145.441 30.261 -96.6022 -57.9714 64.8891 -179.3127 37.289 160.1495 -84.0523 169.2072 -67.9323 47.8659 -19.9059 101.7197 -143.0983 -142.7008 -21.0752 94.1068 98.4432 -139.9312 -24.7493 170.238 -66.6699 48.99 -66.259 56.8331 172.493 52.8576 175.9497 -68.3904 19.5155 -102.7102 142.6366 -103.0205 134.7538 20.1005 141.0158 18.7901 -95.8631 173.0951 -65.8889 61.4411 49.7891 170.8051 -61.8648 -65.3428 55.6732 -176.9968 -179.398 -66.138 59.9358 1.4456 114.7057 -119.2205 171.5278 -67.708 50.5974 55.2256 175.9899 -65.7047 -69.027 51.7373 170.0427 6.6562 -173.1326 -179.2553 0.9559 173.1026 -7.3499 -1.0103 178.5372 179.8361 -0.3413 -0.3776 179.445 0.5022 -179.6106 -179.0319 0.8553 -179.9819 -0.1225 0.196 -179.9446 179.9174 0.0584 0.0303 -179.8287</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="157">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">306</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">306</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">51</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">51</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">51</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= 22155 NPrTT= 109412 LenC2= 17416 LenP2D= 52262.</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= 318 RedAO= T EigKep= 5.11D-04 NBF= 318</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 318 1.00D-06 EigRej= -1.00D+00 NBFU= 318</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 12 out of a maximum of 306</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="147">0.00084 0.00243 0.00339 0.00353 0.00426 0.00499 0.00517 0.00835 0.00892 0.01177 0.01532 0.01831 0.02050 0.02064 0.02093 0.02099 0.02109 0.02118 0.02123 0.02129 0.02134 0.02268 0.02577 0.02716 0.02784 0.02899 0.03141 0.03535 0.03574 0.03698 0.03830 0.04018 0.04422 0.04612 0.04777 0.04823 0.04898 0.05062 0.05097 0.05326 0.05336 0.05340 0.05361 0.05505 0.05596 0.05707 0.05793 0.05858 0.05900 0.06001 0.06243 0.06786 0.07375 0.07975 0.07993 0.08171 0.08300 0.08641 0.08768 0.09508 0.10154 0.10973 0.11582 0.11985 0.12304 0.13848 0.14199 0.14544 0.15795 0.15953 0.15998 0.16000 0.16000 0.16002 0.16007 0.16019 0.16039 0.16133 0.16209 0.17124 0.18478 0.18861 0.19874 0.20399 0.21517 0.22122 0.22399 0.22430 0.23671 0.23846 0.24451 0.24687 0.24846 0.24997 0.25116 0.25867 0.26015 0.26206 0.26805 0.27331 0.27740 0.28376 0.29079 0.29360 0.29774 0.30096 0.30243 0.30718 0.31139 0.31878 0.32241 0.32579 0.32870 0.32942 0.33078 0.33142 0.33243 0.33278 0.33307 0.33622 0.33688 0.33760 0.33900 0.34087 0.34102 0.34130 0.34197 0.34206 0.34312 0.34375 0.34441 0.34509 0.34539 0.34626 0.34669 0.34803 0.36734 0.39777 0.42041 0.42587 0.45555 0.45981 0.46065 0.47532 0.48647 0.52101 0.98124</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
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                        <array dataType="xsd:double" dictRef="cc:newval" size="311">3.44009 3.44280 2.83517 2.63112 2.36187 2.79449 2.66383 2.99960 3.00011 2.92182 2.90997 2.97240 2.93375 2.08972 2.97157 2.92243 2.08802 2.08137 2.08547 2.96707 2.93344 2.09750 2.95891 2.09127 2.09327 2.09409 2.09165 2.09210 2.08602 2.09212 2.08427 2.09257 2.09258 2.89878 2.09347 2.09170 2.08917 2.08053 2.91121 2.90037 2.09160 2.08393 2.08309 2.08460 2.67863 2.67395 2.66164 2.66621 2.06568 2.66176 2.06486 2.66201 2.06583 2.03750 2.04087 1.48573 1.95090 2.07999 1.95474 2.07767 1.88943 1.53102 1.94177 2.03519 1.91783 2.06282 1.94052 1.53112 1.93238 2.03820 1.90272 2.06675 1.95310 1.50302 1.97014 2.05440 1.97281 2.04728 1.89427 1.92300 1.92598 1.88080 1.94814 1.91006 1.87394 1.94409 1.91191 1.91199 1.93811 1.89898 1.85656 1.99998 1.87762 1.92824 1.88461 1.91821 1.84796 1.92811 1.96888 1.92874 1.87826 1.87879 1.87778 1.98434 1.92473 1.92745 1.87346 1.87599 1.87358 1.96621 1.91444 1.90411 1.90762 1.89248 1.87676 1.92745 1.89313 1.80515 1.93933 1.96563 1.92764 2.17052 1.89913 2.21335 1.92568 1.85217 1.92537 1.94558 1.88909 1.92629 1.92374 1.90559 1.92325 1.90690 1.90728 1.89679 2.13228 2.07648 2.07066 2.09114 2.06773 2.12411 2.10925 2.05285 2.12099 2.05862 2.10791 2.11661 2.07231 2.10619 2.10467 2.06841 2.08340 2.13137 1.49639 -0.63272 -2.67968 0.00955 3.13225 -1.26764 2.90550 0.81878 -1.36512 1.87091 0.47075 -1.45735 2.57539 -1.47988 2.87521 0.62476 2.57718 0.64909 -1.60136 -0.47089 1.44008 -2.58086 1.47586 -2.89636 -0.63411 -2.57949 -0.66852 1.59372 2.90710 0.80408 -1.29878 1.27353 -0.82949 -2.93235 -1.05130 3.12887 1.02601 -0.91300 -3.01801 1.19726 0.85782 -1.24718 2.96809 3.11575 1.01075 -1.05717 -0.47496 1.50410 -2.55053 1.47637 -2.82775 -0.59920 -2.55467 -0.57560 1.65295 1.07356 -3.05046 -1.00937 -0.59269 1.56647 -2.67562 -2.90979 -0.75063 1.29046 0.47487 -1.50156 2.55710 -1.46504 2.84171 0.61718 2.55915 0.58272 -1.64181 -1.06409 1.08702 3.11728 0.59231 2.74342 -1.50950 2.91237 -1.21970 0.81056 -0.43882 1.65684 -2.61687 -2.58506 -0.48940 1.52007 1.62622 -2.56130 -0.55183 3.04154 -1.11257 0.93897 -1.09710 1.03197 3.08352 0.99620 3.12527 -1.10637 0.44065 -1.65113 2.62398 -1.69543 2.49597 0.48789 2.55010 0.45832 -1.54976 3.12217 -1.05936 1.11381 0.98925 3.09090 -1.01911 -1.05178 1.04987 -3.06014 2.86708 -1.36281 0.75883 -0.29400 1.75929 -2.40225 3.12978 -1.05867 1.02335 1.03263 3.12736 -1.07381 -1.06728 1.02745 3.10947 0.06378 -3.05553 3.11123 -0.00808 3.05163 -0.10444 0.00111 3.12823 -3.11291 0.01806 0.00669 3.13765 0.00687 -3.14051 -3.11969 0.01613 3.13903 0.00169 0.00812 -3.12922 3.13751 -0.00838 0.00169 3.13899</array>
                     </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">0.000119 0.000013 0.004640 0.001041</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">-1.703204e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="53">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="53">1 2 3 3 4 5 5 6 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 13 13 13 14 14 14 15 15 15 16 16 17 18 18 19 19 19 20 20 21 22 22 23 23 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="53">21 25 16 17 17 18 20 7 8 13 14 9 10 26 9 11 27 28 29 12 15 30 12 31 32 33 34 35 36 37 38 39 40 16 41 42 43 44 18 19 45 46 47 48 21 22 23 24 49 25 50 25 51</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="53">1.8205 1.8218 1.5003 1.3924 1.2499 1.4788 1.4096 1.5874 1.5876 1.5461 1.5399 1.5729 1.5525 1.1058 1.5725 1.5465 1.1049 1.1014 1.1036 1.5701 1.5523 1.1099 1.5658 1.1066 1.1077 1.1082 1.1069 1.1071 1.1039 1.1071 1.1029 1.1074 1.1074 1.534 1.1078 1.1069 1.1056 1.101 1.5406 1.5348 1.1068 1.1028 1.1023 1.1031 1.4175 1.415 1.4085 1.4109 1.0931 1.4085 1.0927 1.4087 1.0932</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="53">-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</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="101">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="101">16 18 7 7 7 8 8 13 6 6 6 9 9 10 6 6 6 9 9 11 7 7 7 8 8 28 7 7 7 12 12 15 8 8 8 12 12 31 10 10 10 11 11 33 6 6 6 35 35 36 6 6 6 38 38 39 10 10 10 16 16 41 3 3 3 15 15 43 3 3 4 5 5 5 17 17 19 18 18 18 46 46 47 5 5 21 1 1 20 20 20 24 21 21 25 22 22 25 2 2 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="101">3 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 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="101">17 20 8 13 14 13 14 14 9 10 26 10 26 26 9 11 27 11 27 27 8 28 29 28 29 29 12 15 30 15 30 30 12 31 32 31 32 32 11 33 34 33 34 34 35 36 37 36 37 37 38 39 40 39 40 40 16 41 42 41 42 42 15 43 44 43 44 44 4 18 18 17 19 45 19 45 45 46 47 48 47 48 48 21 22 22 20 23 23 24 49 49 25 50 50 25 51 51 23 24 24</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="101">116.7207 116.9415 85.1228 111.7746 119.1786 111.9957 119.049 108.2542 87.7161 111.2626 116.6079 109.8885 118.1947 111.1748 87.7212 110.7236 116.7745 109.0257 118.4171 111.9012 86.1188 112.8755 117.711 113.0267 117.3058 108.5352 110.1827 110.3521 107.7652 111.6142 109.4392 107.3668 111.3876 109.5471 109.5457 111.0484 108.8005 106.3743 114.591 107.5793 110.4784 107.9741 109.9125 105.8812 110.4716 112.8069 110.5079 107.6183 107.6468 107.5905 113.7 110.278 110.4305 107.3414 107.4869 107.3461 112.6493 109.6888 109.0995 109.2905 108.4351 107.5395 110.4438 108.4663 103.422 111.1211 112.6222 110.4383 124.3622 108.8188 126.8084 110.3349 106.1169 110.3155 111.4756 108.2382 110.368 110.2134 109.183 110.1922 109.2571 109.2841 108.6833 122.1855 118.9601 118.6376 119.8253 118.4653 121.697 120.8569 117.613 121.5246 117.961 120.7666 121.2696 118.735 120.675 120.5892 118.5147 119.3752 122.1096</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="101">-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 =   -0.0001|-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</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="156">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="156">17 17 17 16 16 20 20 20 18 18 8 8 8 13 13 13 14 14 14 7 7 7 13 13 13 14 14 14 7 7 7 8 8 8 14 14 14 7 7 7 8 8 8 13 13 13 6 6 6 10 10 10 26 26 26 6 6 6 9 9 9 26 26 26 6 6 6 11 11 11 27 27 27 6 6 6 9 9 9 27 27 27 7 7 7 15 15 15 30 30 30 7 7 7 12 12 12 30 30 30 8 8 8 31 31 31 32 32 32 10 10 10 41 41 41 42 42 42 3 3 3 4 4 4 5 5 5 17 17 17 45 45 45 5 5 22 22 5 5 21 21 1 1 20 20 20 20 49 49 21 21 50 50 22 22 51</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="156">3 3 3 3 3 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 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 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 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="156">16 16 16 17 17 18 18 18 20 20 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="156">15 43 44 4 18 17 19 45 21 22 9 10 26 9 10 26 9 10 26 9 11 27 9 11 27 9 11 27 35 36 37 35 36 37 35 36 37 38 39 40 38 39 40 38 39 40 8 28 29 8 28 29 8 28 29 12 15 30 12 15 30 12 15 30 7 28 29 7 28 29 7 28 29 12 31 32 12 31 32 12 31 32 11 33 34 11 33 34 11 33 34 16 41 42 16 41 42 16 41 42 10 33 34 10 33 34 10 33 34 3 43 44 3 43 44 3 43 44 5 19 45 5 19 45 46 47 48 46 47 48 46 47 48 1 23 1 23 24 49 24 49 25 50 25 50 25 51 25 51 2 24 2 24 2 23 2</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="156">85.6731 -36.3269 -153.5969 0.5788 179.4648 -72.6259 166.4768 46.9195 -78.2042 107.2207 26.9827 -83.493 147.5717 -84.7757 164.7486 35.8133 147.6799 37.2042 -91.7311 -26.9903 82.5071 -147.8795 84.5443 -165.9583 -36.3449 -147.8088 -38.3114 91.302 166.5638 46.069 -74.416 72.9739 -47.521 -168.006 -60.2347 179.2705 58.7854 -52.3289 -172.9404 68.5824 49.1353 -71.4762 170.0466 178.5057 57.8942 -60.583 -27.2251 86.1595 -146.1543 84.5844 -162.0309 -34.3448 -146.3821 -32.9974 94.6887 61.5041 -174.7895 -57.8434 -33.9646 89.7418 -153.3121 -166.7265 -43.0202 73.926 27.2201 -86.016 146.5281 -83.9343 162.8296 35.3737 146.6311 33.3949 -94.061 -60.9667 62.2879 178.6147 33.9378 157.1924 -86.4809 166.873 -69.8724 46.4543 -25.1325 94.9326 -149.9338 -148.1031 -28.038 87.0956 93.1916 -146.7433 -31.6097 174.3047 -63.7234 53.8335 -62.8214 59.1506 176.7074 57.1118 179.0838 -63.3594 25.2388 -94.6066 150.3379 -97.1549 142.9997 27.9442 146.0949 26.2495 -88.806 178.9094 -60.6676 63.8404 56.7126 177.1355 -58.3564 -60.2385 60.1844 -175.3075 164.2324 -78.126 43.4371 -16.9162 100.7254 -137.7114 179.347 -60.639 58.6576 59.1886 179.2026 -61.5008 -61.13 58.884 178.1806 3.6404 -175.0608 178.2323 -0.4689 174.8417 -6.0017 0.0724 179.229 -178.3354 1.0521 0.3829 179.7704 0.3886 -179.9449 -178.7347 0.9318 179.8489 0.1013 0.4646 -179.283 179.7728 -0.4816 0.1059</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="156">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="4.59105"
                                 y3="-1.70656"
                                 z3="-1.918103">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="4.458796"
                                 y3="3.617631"
                                 z3="-2.71075">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-0.160519"
                                 y3="-1.982466"
                                 z3="0.727671">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.829565"
                                 y3="-0.122979"
                                 z3="1.55376">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="3.323905"
                                 y3="-1.047833"
                                 z3="0.657885">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-5.384351"
                                 y3="1.496808"
                                 z3="-0.070895">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-3.917239"
                                 y3="1.038668"
                                 z3="-0.426022">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-5.831605"
                                 y3="0.334947"
                                 z3="-1.037089">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-4.467827"
                                 y3="0.48794"
                                 z3="-1.774315">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.48813"
                                 y3="-0.143349"
                                 z3="0.469887">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-5.837983"
                                 y3="-1.011344"
                                 z3="-0.300041">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-4.450403"
                                 y3="-1.355112"
                                 z3="0.296852">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-5.70858"
                                 y3="2.882369"
                                 z3="-0.637109">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-5.835333"
                                 y3="1.448369"
                                 z3="1.380438">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.030735"
                                 y3="-0.533499"
                                 z3="0.157924">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-1.480741"
                                 y3="-1.529641"
                                 z3="1.170854">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="0.923797"
                                 y3="-1.178391"
                                 z3="0.979717">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="2.161834"
                                 y3="-1.874523"
                                 z3="0.390166">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="2.469644"
                                 y3="-3.166673"
                                 z3="1.121968">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="3.495969"
                                 y3="0.042828"
                                 z3="-0.186915">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="4.160299"
                                 y3="-0.129035"
                                 z3="-1.413483">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="3.111934"
                                 y3="1.315149"
                                 z3="0.255986">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="4.468145"
                                 y3="0.976578"
                                 z3="-2.2073">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="3.416836"
                                 y3="2.427096"
                                 z3="-0.530616">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="4.088012"
                                 y3="2.240563"
                                 z3="-1.744681">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-3.165797"
                                 y3="1.83106"
                                 z3="-0.481254">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-6.739343"
                                 y3="0.508002"
                                 z3="-1.620963">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-4.472546"
                                 y3="1.214873"
                                 z3="-2.591506">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-4.012247"
                                 y3="-0.4297"
                                 z3="-2.149999">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-3.535578"
                                 y3="0.198382"
                                 z3="1.532946">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-6.604461"
                                 y3="-0.996734"
                                 z3="0.496061">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-6.142135"
                                 y3="-1.812593"
                                 z3="-0.99837">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-3.972188"
                                 y3="-2.107824"
                                 z3="-0.358742">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-4.586995"
                                 y3="-1.850651"
                                 z3="1.273604">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-6.783424"
                                 y3="3.086984"
                                 z3="-0.586103">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-5.409194"
                                 y3="2.989331"
                                 z3="-1.685047">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-5.194919"
                                 y3="3.668469"
                                 z3="-0.073014">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-5.649275"
                                 y3="0.480689"
                                 z3="1.857657">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-6.911415"
                                 y3="1.641503"
                                 z3="1.461625">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-5.316888"
                                 y3="2.207385"
                                 z3="1.977829">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-1.950689"
                                 y3="-0.947793"
                                 z3="-0.866237">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-1.392125"
                                 y3="0.375306"
                                 z3="0.15725">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-1.388625"
                                 y3="-1.102736"
                                 z3="2.18453">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-2.031737"
                                 y3="-2.486586"
                                 z3="1.195308">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="2.030204"
                                 y3="-2.014404"
                                 z3="-0.707175">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="1.600169"
                                 y3="-3.838723"
                                 z3="1.128837">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="3.311978"
                                 y3="-3.691938"
                                 z3="0.648639">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="2.766797"
                                 y3="-2.97664"
                                 z3="2.164658">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="2.573748"
                                 y3="1.408052"
                                 z3="1.207207">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="4.991734"
                                 y3="0.856584"
                                 z3="-3.157442">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="3.133411"
                                 y3="3.428862"
                                 z3="-0.203189">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a21" order="S"/>
                           <bond atomRefs2="a2 a25" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a26" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a27" order="S"/>
                           <bond atomRefs2="a9 a28" order="S"/>
                           <bond atomRefs2="a9 a29" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a10 a30" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a32" order="S"/>
                           <bond atomRefs2="a11 a31" order="S"/>
                           <bond atomRefs2="a12 a33" order="S"/>
                           <bond atomRefs2="a12 a34" order="S"/>
                           <bond atomRefs2="a13 a37" order="S"/>
                           <bond atomRefs2="a13 a35" order="S"/>
                           <bond atomRefs2="a13 a36" order="S"/>
                           <bond atomRefs2="a14 a39" order="S"/>
                           <bond atomRefs2="a14 a40" order="S"/>
                           <bond atomRefs2="a14 a38" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a42" order="S"/>
                           <bond atomRefs2="a15 a41" order="S"/>
                           <bond atomRefs2="a16 a44" order="S"/>
                           <bond atomRefs2="a16 a43" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a45" order="S"/>
                           <bond atomRefs2="a19 a48" order="S"/>
                           <bond atomRefs2="a19 a47" order="S"/>
                           <bond atomRefs2="a19 a46" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a22 a49" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a23 a50" order="S"/>
                           <bond atomRefs2="a24 a25" order="S"/>
                           <bond atomRefs2="a24 a51" order="S"/>
                        </bondArray>
                        <formula concise="C20H26Cl2O3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">359.1181999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C20H26Cl2O3/c1-12(25-18-7-6-15(21)11-17(18)22)19(23)24-9-8-13-4-5-14-10-16(13)20(14,2)3/h6-7,11-14,16H,4-5,8-10H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,13,14,12,11,24,22,15,16,9,23,18,10,8,25,7,21,20,17,6,2,1,4,3,5/E:(2,3)/CRV:6.3,7.3,11.3,15.3,17.3,18.3,19.3,23.1/rA:51ClClOO1OCCCCCCCCCCCC3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7s8;s7;s8;s10s11;s6;s6;s10;s3s15;s3s4;s5s17;s18;s5;s1s20;s20;s21;s22;s2s23s24;s7;s8;s9;s9;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s18;s19;s19;s19;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2657588 0.0761521 0.0647296</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <array dataType="xsd:double" dictRef="g:alphavirt" size="216">-0.05311 -0.04907 -0.04454 -0.00112 0.03892 0.04652 0.06389 0.07365 0.08050 0.08494 0.09015 0.09260 0.09790 0.10261 0.10544 0.11122 0.11793 0.12273 0.12318 0.12649 0.13154 0.13274 0.14065 0.14231 0.14566 0.14711 0.15190 0.15396 0.15946 0.16524 0.16878 0.17559 0.17911 0.18031 0.18487 0.18666 0.19542 0.19708 0.20465 0.20764 0.20938 0.21582 0.21922 0.22714 0.23394 0.23769 0.24157 0.24264 0.25026 0.25745 0.26051 0.26169 0.27172 0.27329 0.28007 0.28328 0.28688 0.29830 0.29871 0.30456 0.30854 0.31312 0.31792 0.32081 0.32667 0.33193 0.33559 0.34032 0.34558 0.35086 0.35703 0.35877 0.36533 0.36809 0.37627 0.37852 0.38158 0.38925 0.39343 0.39454 0.40249 0.40433 0.40901 0.41799 0.42467 0.42924 0.43486 0.44294 0.45123 0.45314 0.45531 0.46019 0.47108 0.48147 0.48725 0.49310 0.50350 0.50630 0.51495 0.51727 0.53127 0.54212 0.54263 0.55186 0.56635 0.56912 0.58002 0.60315 0.61078 0.61818 0.62828 0.63515 0.64136 0.65503 0.65848 0.66686 0.68335 0.69597 0.70466 0.71556 0.71965 0.73229 0.75087 0.76242 0.77941 0.80978 0.82112 0.83680 0.84574 0.86950 0.88501 0.89279 0.90442 0.90832 0.91487 0.92878 0.93796 0.95524 0.96343 0.97194 0.97460 0.99186 0.99434 1.00056 1.01575 1.02675 1.03399 1.05260 1.05898 1.06831 1.07727 1.08700 1.09065 1.10557 1.10889 1.11303 1.11927 1.13335 1.15685 1.16451 1.17501 1.18211 1.19214 1.20048 1.21528 1.22405 1.24166 1.25024 1.27763 1.29270 1.30234 1.32446 1.33208 1.34004 1.36074 1.39650 1.41151 1.44240 1.50612 1.61418 1.69059 1.75576 1.77531 5.86376 5.87502 5.89445 5.90059 5.90382 5.93142 8.80598 8.91656 22.25639 22.40596 22.45460 22.50286 22.53621 22.56702 22.58236 22.58760 22.60264 22.63021 22.64269 22.64617 22.66017 22.66861 22.68120 22.68348 22.70397 22.71966 22.74184 22.77977 41.51496 41.55287 41.56853 217.71283 217.84651</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="318">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318</array>
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                            delimiter="|"
                            dictRef="cc:occupation"
                            size="318">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V</array>
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                             dataType="xsd:double"
                             dictRef="g:orbitalcoeff"
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               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
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                               formalCharge="0"
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                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-0.082421"
                                 y3="-2.163987"
                                 z3="0.58023">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.83594"
                                 y3="-0.413966"
                                 z3="1.829045">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="3.402557"
                                 y3="-1.037419"
                                 z3="0.756008">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-5.263691"
                                 y3="1.569642"
                                 z3="-0.112423">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-3.84567"
                                 y3="0.995895"
                                 z3="-0.536452">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-5.853976"
                                 y3="0.400399"
                                 z3="-1.009664">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-4.525649"
                                 y3="0.458923"
                                 z3="-1.849188">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.427301"
                                 y3="-0.195336"
                                 z3="0.366905">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-5.893199"
                                 y3="-0.928776"
                                 z3="-0.220081">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-4.458717"
                                 y3="-1.37072"
                                 z3="0.225602">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-5.526781"
                                 y3="2.96254"
                                 z3="-0.729821">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-5.634657"
                                 y3="1.626138"
                                 z3="1.38106">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-1.985592"
                                 y3="-0.655022"
                                 z3="0.020821">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-1.465911"
                                 y3="-1.738125"
                                 z3="0.97474">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="0.972533"
                                 y3="-1.404107"
                                 z3="1.078563">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="2.298877"
                                 y3="-2.004933"
                                 z3="0.575407">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="2.690718"
                                 y3="-3.252983"
                                 z3="1.3782">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="3.426095"
                                 y3="0.073764"
                                 z3="-0.111055">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="3.892405"
                                 y3="-0.020207"
                                 z3="-1.446336">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="3.079741"
                                 y3="1.347681"
                                 z3="0.39825">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="4.007716"
                                 y3="1.115342"
                                 z3="-2.271593">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="3.193262"
                                 y3="2.502906"
                                 z3="-0.40367">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="3.651469"
                                 y3="2.365234"
                                 z3="-1.728659">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-3.024183"
                                 y3="1.729479"
                                 z3="-0.636018">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-6.810636"
                                 y3="0.602435"
                                 z3="-1.524337">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-4.55707"
                                 y3="1.210783"
                                 z3="-2.653472">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-4.150658"
                                 y3="-0.489762"
                                 z3="-2.270255">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-3.417532"
                                 y3="0.163274"
                                 z3="1.417275">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-6.565085"
                                 y3="-0.821307"
                                 z3="0.652664">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-6.33068"
                                 y3="-1.724169"
                                 z3="-0.854904">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-4.064675"
                                 y3="-2.071957"
                                 z3="-0.536631">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-4.518058"
                                 y3="-1.949161"
                                 z3="1.167418">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-6.594414"
                                 y3="3.236601"
                                 z3="-0.626236">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-5.272259"
                                 y3="3.009938"
                                 z3="-1.802914">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-4.929665"
                                 y3="3.736344"
                                 z3="-0.20983">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-5.50498"
                                 y3="0.665225"
                                 z3="1.906729">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-6.692972"
                                 y3="1.928577"
                                 z3="1.502455">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-5.014029"
                                 y3="2.378622"
                                 z3="1.905316">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-1.95513"
                                 y3="-1.037408"
                                 z3="-1.018473">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-1.304715"
                                 y3="0.215915"
                                 z3="0.075899">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-1.4352"
                                 y3="-1.369907"
                                 z3="2.016717">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-2.047613"
                                 y3="-2.67088"
                                 z3="0.913588">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="2.180543"
                                 y3="-2.257341"
                                 z3="-0.495721">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="1.902345"
                                 y3="-4.019981"
                                 z3="1.299057">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="3.634447"
                                 y3="-3.659084"
                                 z3="0.978718">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="2.839635"
                                 y3="-2.991779"
                                 z3="2.439552">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="2.709919"
                                 y3="1.399162"
                                 z3="1.425607">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="4.372562"
                                 y3="1.025887"
                                 z3="-3.297698">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="2.925694"
                                 y3="3.485776"
                                 z3="-0.006862">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a21" order="S"/>
                           <bond atomRefs2="a2 a25" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a26" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a27" order="S"/>
                           <bond atomRefs2="a9 a29" order="S"/>
                           <bond atomRefs2="a9 a28" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a10 a30" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a32" order="S"/>
                           <bond atomRefs2="a11 a31" order="S"/>
                           <bond atomRefs2="a12 a33" order="S"/>
                           <bond atomRefs2="a12 a34" order="S"/>
                           <bond atomRefs2="a13 a37" order="S"/>
                           <bond atomRefs2="a13 a35" order="S"/>
                           <bond atomRefs2="a13 a36" order="S"/>
                           <bond atomRefs2="a14 a40" order="S"/>
                           <bond atomRefs2="a14 a39" order="S"/>
                           <bond atomRefs2="a14 a38" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a41" order="S"/>
                           <bond atomRefs2="a15 a42" order="S"/>
                           <bond atomRefs2="a16 a43" order="S"/>
                           <bond atomRefs2="a16 a44" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a45" order="S"/>
                           <bond atomRefs2="a19 a48" order="S"/>
                           <bond atomRefs2="a19 a46" order="S"/>
                           <bond atomRefs2="a19 a47" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a22 a49" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a23 a50" order="S"/>
                           <bond atomRefs2="a24 a25" order="S"/>
                           <bond atomRefs2="a24 a51" order="S"/>
                        </bondArray>
                        <formula concise="C20H26Cl2O3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">359.1181999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C20H26Cl2O3/c1-12(25-18-7-6-15(21)11-17(18)22)19(23)24-9-8-13-4-5-14-10-16(13)20(14,2)3/h6-7,11-14,16H,4-5,8-10H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,13,14,12,11,24,22,15,16,9,23,18,10,8,25,7,21,20,17,6,2,1,4,3,5/E:(2,3)/CRV:6.3,7.3,11.3,15.3,17.3,18.3,19.3,23.1/rA:51ClClOO1OCCCCCCCCCCCC3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7s8;s7;s8;s10s11;s6;s6;s10;s3s15;s3s4;s5s17;s18;s5;s1s20;s20;s21;s22;s2s23s24;s7;s8;s9;s9;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s18;s19;s19;s19;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2376715 0.0811153 0.0671392</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= 292 293 293 293 293 MxSgAt= 51 MxSgA2= 51.</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">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">51</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">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">51</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">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">51</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">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">51</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">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">51</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">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">51</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">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">51</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">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">51</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">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">51</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">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">51</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">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">51</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= 22155 NPrTT= 109412 LenC2= 17529 LenP2D= 52404.</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= 318 RedAO= T EigKep= 5.82D-04 NBF= 318</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 318 1.00D-06 EigRej= -1.00D+00 NBFU= 318</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= 296 296 296 296 296 MxSgAt= 51 MxSgA2= 51.</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">-1921.40292353687</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1921.44646805909</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.043544522221</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1921.80628052506</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.359812465971</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1920.23049323466</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.575787290399</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1921.77574602510</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.545252790438</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1921.96786603025</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.192120005148</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1921.96857785657</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000711826321</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1921.96916109531</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000583238739</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1921.96923518088</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000074085573</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1921.96924394883</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000008767949</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1921.96940146272</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000157513883</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1921.96940617502</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004712309</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1921.96940492096</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001254062</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1921.96940650164</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001580681</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1921.96940656029</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000058647</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1921.96940656200</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001707</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1921.96940656221</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000216</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1921.96940656216</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000056</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">-1921.96940656</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">1.915696400979e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-9.455397816190e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.150443159021e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      325840 IEndB=      325840 NGot=   402653184 MDV=   402445427</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402445427 LenY=   402343862</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">-1.40214719e+00 -5.30477097e-01 3.07832855e-02</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="51">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="51">17 17 8 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</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.014728881 -0.045366132 -0.016619351</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010479103 0.037825870 -0.026826663</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005663688 -0.019733081 -0.008193063</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003475786 0.059867966 0.034852142</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008309220 -0.000184260 0.005998052</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000574120 -0.000132439 -0.002351809</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003060060 0.000089105 0.002131047</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000783036 -0.000188227 -0.001067563</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000946579 -0.000900838 -0.002983362</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004200462 0.007074413 0.003231904</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010119179 -0.002044983 0.000005588</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001594694 -0.005970476 0.002169671</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001163951 -0.000394320 -0.003699077</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000420997 -0.002711554 0.004103625</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000193662 0.007185913 0.000178713</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003562924 -0.006785535 -0.001150403</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000598757 -0.051076943 -0.032467651</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001395270 0.001442881 0.006356186</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002546718 -0.017326663 0.001387702</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001114450 0.002721233 0.005299551</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009877668 0.033048313 0.010399060</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002028656 0.002958882 0.006704342</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001919072 0.000078139 -0.004911975</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003163376 0.007426659 0.003262791</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005655637 -0.019840978 0.014364411</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006996473 0.003971361 0.002574067</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007528576 -0.000535957 -0.002496568</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001155864 0.005301079 -0.002231501</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003445512 -0.007278832 -0.003189510</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002117180 -0.000415988 -0.004542451</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001698153 0.000555900 0.000040187</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000266656 -0.000783225 -0.001253587</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001982932 0.000913038 -0.000147850</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000082758 -0.002537203 0.000976312</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007576166 0.000911454 0.000940928</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001911014 0.000308478 -0.006218210</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003581446 0.004928839 0.004555981</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000660290 -0.004314109 0.002856377</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006857770 0.002077513 0.000096300</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003069488 0.005449416 0.003548105</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002019595 -0.003305101 0.000924144</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001351131 -0.001653154 0.002960948</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002685258 0.002120809 0.000610106</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005289169 0.004886163 0.001893498</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002575693 -0.001944386 0.004903889</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002092892 -0.001441102 -0.000720237</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001457552 0.000711187 -0.003232037</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001292617 0.004325347 0.001414685</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002654065 -0.001341955 -0.002937310</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000515318 0.000118071 -0.001136231</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000026419 0.001909413 -0.000363902</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.059867966</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.010708465</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1921.99145077142</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1921.99151648894</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000065717518</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1921.99151639381</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000095125</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1921.99151682862</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000434808</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1921.99151693874</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000110123</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1921.99151697460</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000035862</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1921.99151697609</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001485</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1921.99151697609</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000005</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1921.99151697614</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000042</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">-1921.99151698</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">9</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.914354384455e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-9.408424668108e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.127747957005e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      325840 IEndB=      325840 NGot=   402653184 MDV=   402445427</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402445427 LenY=   402343862</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="318">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318</array>
                     <array dataType="xsd:string" dictRef="x:label" size="318">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="318">-100.718107 -100.710852 -18.814741 -18.794046 -18.772218 -10.036228 -9.983678 -9.983378 -9.982664 -9.980396 -9.959502 -9.938932 -9.931849 -9.927259 -9.906701 -9.905964 -9.901495 -9.900759 -9.898007 -9.897409 -9.896470 -9.892747 -9.887980 -9.879522 -9.879402 -9.196967 -9.189845 -7.022874 -7.015714 -7.009034 -7.008490 -7.001812 -7.001486 -1.017550 -0.973350 -0.939701 -0.830233 -0.797866 -0.794951 -0.762214 -0.736876 -0.720486 -0.693916 -0.687784 -0.666746 -0.659884 -0.653836 -0.611059 -0.604377 -0.577667 -0.575917 -0.555784 -0.548102 -0.528718 -0.514512 -0.507851 -0.487630 -0.474981 -0.450520 -0.444975 -0.440000 -0.436505 -0.428633 -0.421684 -0.419017 -0.415256 -0.404793 -0.400629 -0.396967 -0.388128 -0.378718 -0.369207 -0.364768 -0.361650 -0.358904 -0.350866 -0.349360 -0.347124 -0.343221 -0.340780 -0.337296 -0.325653 -0.322242 -0.320549 -0.315789 -0.310593 -0.306197 -0.303479 -0.296925 -0.288715 -0.283304 -0.278046 -0.275377 -0.269477 -0.265598 -0.250983 -0.249033 -0.244966 -0.242232 -0.235000 -0.232086 -0.219598 -0.062374 -0.058685 -0.056925 -0.043607 -0.005027 0.031401 0.058100 0.073544 0.074817 0.076448 0.082358 0.087426 0.095261 0.101985 0.102436 0.106883 0.114159 0.116865 0.120495 0.122582 0.127868 0.130023 0.134338 0.138344 0.140779 0.141483 0.146468 0.150852 0.155653 0.157955 0.161812 0.166890 0.172933 0.177526 0.179072 0.181327 0.189108 0.190009 0.198718 0.202101 0.203396 0.208166 0.210883 0.216437 0.223307 0.228730 0.234581 0.235642 0.242534 0.252200 0.252863 0.256051 0.258607 0.265461 0.272773 0.277808 0.278967 0.287030 0.294261 0.300144 0.301368 0.305225 0.314128 0.320223 0.322293 0.330768 0.332211 0.337829 0.341384 0.343262 0.348233 0.355557 0.362460 0.364672 0.366335 0.374392 0.375343 0.379353 0.381371 0.391644 0.394998 0.399543 0.401418 0.407452 0.416134 0.417769 0.424026 0.435700 0.440208 0.444814 0.446384 0.450442 0.458200 0.471592 0.475611 0.484226 0.488337 0.498538 0.501871 0.513605 0.520027 0.525215 0.535123 0.540424 0.556360 0.569670 0.573503 0.594499 0.599303 0.600272 0.623871 0.631029 0.637085 0.645846 0.653423 0.668148 0.678878 0.689522 0.701584 0.702923 0.716921 0.729946 0.742284 0.761739 0.771712 0.805087 0.809478 0.830078 0.833857 0.865523 0.874679 0.886323 0.895148 0.902015 0.905660 0.926033 0.933990 0.947559 0.959497 0.966492 0.968407 0.971396 0.982337 0.995594 1.004140 1.018050 1.027763 1.045438 1.059208 1.067328 1.072217 1.085870 1.091584 1.097958 1.098632 1.105257 1.113513 1.127287 1.143761 1.148911 1.160258 1.167590 1.181961 1.185008 1.192078 1.207557 1.219288 1.229840 1.265269 1.287247 1.294376 1.312616 1.324387 1.326235 1.343550 1.389563 1.404591 1.422847 1.492839 1.590035 1.695818 1.746025 1.768640 5.864627 5.875169 5.893638 5.900740 5.901996 5.927080 8.757407 8.857116 22.240824 22.393370 22.452069 22.487974 22.533860 22.556064 22.574506 22.578579 22.597334 22.617701 22.629462 22.640753 22.657493 22.658830 22.662842 22.669907 22.698102 22.710206 22.726071 22.753322 41.508115 41.543200 41.556897 217.651229 217.769249</array>
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                  </module>
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               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
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                  <scalar dataType="xsd:string">Mon Dec  4 12:26:37 2017</scalar>
               </property>
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                  <module cmlx:templateRef="l601.grossorbpop">
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                            size="318">1   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   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  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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</array>
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                     </list>
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                  </module>
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                     <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="51">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="51">Cl Cl O 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</array>
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                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
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               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-1.40713135e+00 -5.63361720e-01 1.10470588e-01</array>
                  </module>
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               <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">
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            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
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                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">5.062E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">2.267E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-2.1855848,3.4017194,-1.2161346,-0.9630594,-0.5075743,0.7727323</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C20H26Cl2O3)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-1.4071313 -0.5633617 0.1104706</array>
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               </module>
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                     <property dictRef="cc:force">
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                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a41" order="S"/>
                  <bond atomRefs2="a15 a42" order="S"/>
                  <bond atomRefs2="a16 a43" order="S"/>
                  <bond atomRefs2="a16 a44" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a45" order="S"/>
                  <bond atomRefs2="a19 a48" order="S"/>
                  <bond atomRefs2="a19 a46" order="S"/>
                  <bond atomRefs2="a19 a47" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a49" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a23 a50" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a24 a51" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">359.1181999999997</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C20H26Cl2O3/c1-12(25-18-7-6-15(21)11-17(18)22)19(23)24-9-8-13-4-5-14-10-16(13)20(14,2)3/h6-7,11-14,16H,4-5,8-10H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,13,14,12,11,24,22,15,16,9,23,18,10,8,25,7,21,20,17,6,2,1,4,3,5/E:(2,3)/CRV:6.3,7.3,11.3,15.3,17.3,18.3,19.3,23.1/rA:51ClClOO1OCCCCCCCCCCCC3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7s8;s7;s8;s10s11;s6;s6;s10;s3s15;s3s4;s5s17;s18;s5;s1s20;s20;s21;s22;s2s23s24;s7;s8;s9;s9;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s18;s19;s19;s19;s22;s23;s24;/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-KIMIK2072</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000222637</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">4-Dec-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">147</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C20H26Cl2O3)]</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="4.39269"
                        y3="-1.63614"
                        z3="-2.11906"/>
                  <atom elementType="Cl"
                        id="a2"
                        x3="3.79878"
                        y3="3.84468"
                        z3="-2.78157"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-0.08242"
                        y3="-2.16399"
                        z3="0.58023"/>
                  <atom elementType="O"
                        id="a4"
                        x3="0.83594"
                        y3="-0.41397"
                        z3="1.82905"/>
                  <atom elementType="O"
                        id="a5"
                        x3="3.40256"
                        y3="-1.03742"
                        z3="0.75601"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-5.26369"
                        y3="1.56964"
                        z3="-0.11242"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-3.84567"
                        y3="0.9959"
                        z3="-0.53645"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-5.85398"
                        y3="0.4004"
                        z3="-1.00966"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-4.52565"
                        y3="0.45892"
                        z3="-1.84919"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-3.4273"
                        y3="-0.19534"
                        z3="0.36691"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-5.8932"
                        y3="-0.92878"
                        z3="-0.22008"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-4.45872"
                        y3="-1.37072"
                        z3="0.2256"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-5.52678"
                        y3="2.96254"
                        z3="-0.72982"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-5.63466"
                        y3="1.62614"
                        z3="1.38106"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-1.98559"
                        y3="-0.65502"
                        z3="0.02082"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-1.46591"
                        y3="-1.73813"
                        z3="0.97474"/>
                  <atom elementType="C"
                        id="a17"
                        x3="0.97253"
                        y3="-1.40411"
                        z3="1.07856"/>
                  <atom elementType="C"
                        id="a18"
                        x3="2.29888"
                        y3="-2.00493"
                        z3="0.57541"/>
                  <atom elementType="C"
                        id="a19"
                        x3="2.69072"
                        y3="-3.25298"
                        z3="1.3782"/>
                  <atom elementType="C"
                        id="a20"
                        x3="3.4261"
                        y3="0.07376"
                        z3="-0.11106"/>
                  <atom elementType="C"
                        id="a21"
                        x3="3.89241"
                        y3="-0.02021"
                        z3="-1.44634"/>
                  <atom elementType="C"
                        id="a22"
                        x3="3.07974"
                        y3="1.34768"
                        z3="0.39825"/>
                  <atom elementType="C"
                        id="a23"
                        x3="4.00772"
                        y3="1.11534"
                        z3="-2.27159"/>
                  <atom elementType="C"
                        id="a24"
                        x3="3.19326"
                        y3="2.50291"
                        z3="-0.40367"/>
                  <atom elementType="C"
                        id="a25"
                        x3="3.65147"
                        y3="2.36523"
                        z3="-1.72866"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-3.02418"
                        y3="1.72948"
                        z3="-0.63602"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-6.81064"
                        y3="0.60244"
                        z3="-1.52434"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-4.55707"
                        y3="1.21078"
                        z3="-2.65347"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-4.15066"
                        y3="-0.48976"
                        z3="-2.27026"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-3.41753"
                        y3="0.16327"
                        z3="1.41728"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-6.56508"
                        y3="-0.82131"
                        z3="0.65266"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-6.33068"
                        y3="-1.72417"
                        z3="-0.8549"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-4.06468"
                        y3="-2.07196"
                        z3="-0.53663"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-4.51806"
                        y3="-1.94916"
                        z3="1.16742"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-6.59441"
                        y3="3.2366"
                        z3="-0.62624"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-5.27226"
                        y3="3.00994"
                        z3="-1.80291"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-4.92966"
                        y3="3.73634"
                        z3="-0.20983"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-5.50498"
                        y3="0.66523"
                        z3="1.90673"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-6.69297"
                        y3="1.92858"
                        z3="1.50246"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-5.01403"
                        y3="2.37862"
                        z3="1.90532"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-1.95513"
                        y3="-1.03741"
                        z3="-1.01847"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-1.30472"
                        y3="0.21592"
                        z3="0.0759"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-1.4352"
                        y3="-1.36991"
                        z3="2.01672"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-2.04761"
                        y3="-2.67088"
                        z3="0.91359"/>
                  <atom elementType="H"
                        id="a45"
                        x3="2.18054"
                        y3="-2.25734"
                        z3="-0.49572"/>
                  <atom elementType="H"
                        id="a46"
                        x3="1.90235"
                        y3="-4.01998"
                        z3="1.29906"/>
                  <atom elementType="H"
                        id="a47"
                        x3="3.63445"
                        y3="-3.65908"
                        z3="0.97872"/>
                  <atom elementType="H"
                        id="a48"
                        x3="2.83964"
                        y3="-2.99178"
                        z3="2.43955"/>
                  <atom elementType="H"
                        id="a49"
                        x3="2.70992"
                        y3="1.39916"
                        z3="1.42561"/>
                  <atom elementType="H"
                        id="a50"
                        x3="4.37256"
                        y3="1.02589"
                        z3="-3.2977"/>
                  <atom elementType="H"
                        id="a51"
                        x3="2.92569"
                        y3="3.48578"
                        z3="-0.00686"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a21" order="S"/>
                  <bond atomRefs2="a2 a25" order="S"/>
                  <bond atomRefs2="a3 a16" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a4 a17" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a5 a20" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a26" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a27" order="S"/>
                  <bond atomRefs2="a9 a29" order="S"/>
                  <bond atomRefs2="a9 a28" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a10 a30" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a32" order="S"/>
                  <bond atomRefs2="a11 a31" order="S"/>
                  <bond atomRefs2="a12 a33" order="S"/>
                  <bond atomRefs2="a12 a34" order="S"/>
                  <bond atomRefs2="a13 a37" order="S"/>
                  <bond atomRefs2="a13 a35" order="S"/>
                  <bond atomRefs2="a13 a36" order="S"/>
                  <bond atomRefs2="a14 a40" order="S"/>
                  <bond atomRefs2="a14 a39" order="S"/>
                  <bond atomRefs2="a14 a38" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a41" order="S"/>
                  <bond atomRefs2="a15 a42" order="S"/>
                  <bond atomRefs2="a16 a43" order="S"/>
                  <bond atomRefs2="a16 a44" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a45" order="S"/>
                  <bond atomRefs2="a19 a48" order="S"/>
                  <bond atomRefs2="a19 a46" order="S"/>
                  <bond atomRefs2="a19 a47" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a49" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a23 a50" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a24 a51" order="S"/>
               </bondArray>
               <formula concise="C20H26Cl2O3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">359.1181999999997</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/C20H26Cl2O3/c1-12(25-18-7-6-15(21)11-17(18)22)19(23)24-9-8-13-4-5-14-10-16(13)20(14,2)3/h6-7,11-14,16H,4-5,8-10H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,13,14,12,11,24,22,15,16,9,23,18,10,8,25,7,21,20,17,6,2,1,4,3,5/E:(2,3)/CRV:6.3,7.3,11.3,15.3,17.3,18.3,19.3,23.1/rA:51ClClOO1OCCCCCCCCCCCC3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7s8;s7;s8;s10s11;s6;s6;s10;s3s15;s3s4;s5s17;s18;s5;s1s20;s20;s21;s22;s2s23s24;s7;s8;s9;s9;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s18;s19;s19;s19;s22;s23;s24;/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-20000.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=000222637-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000222637</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="51">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="51">35 35 16 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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="51">34.9688527 34.9688527 15.9949146 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="51">3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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="51">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000639 0.000122 0.091819 0.024138</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">-5.423329e-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">2444.3308292778</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">318</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">728</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">318</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">102</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">102</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">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">51</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">C20H26Cl2O3</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="-4.663293"
                                 y3="-1.031614"
                                 z3="1.823115">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="-4.07863"
                                 y3="4.204893"
                                 z3="0.071499">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="0.092465"
                                 y3="-2.508153"
                                 z3="0.151594">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-0.648042"
                                 y3="-1.519982"
                                 z3="-1.833517">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-3.331777"
                                 y3="-1.71302"
                                 z3="-0.891217">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="5.204827"
                                 y3="1.356246"
                                 z3="-0.290553">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="3.739016"
                                 y3="0.969737"
                                 z3="0.18038">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="5.669004"
                                 y3="0.722611"
                                 z3="1.089176">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="4.251522"
                                 y3="1.089499"
                                 z3="1.662601">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="3.414629"
                                 y3="-0.512481"
                                 z3="-0.148133">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="5.78363"
                                 y3="-0.815338"
                                 z3="0.974031">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="4.406219"
                                 y3="-1.464931"
                                 z3="0.61009">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="5.411601"
                                 y3="2.888159"
                                 z3="-0.322944">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="5.750741"
                                 y3="0.767941"
                                 z3="-1.604773">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.936056"
                                 y3="-0.831624"
                                 z3="0.200549">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="1.518515"
                                 y3="-2.242927"
                                 z3="-0.231914">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-0.885787"
                                 y3="-2.086159"
                                 z3="-0.744857">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-2.270306"
                                 y3="-2.458667"
                                 z3="-0.181216">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-2.581022"
                                 y3="-3.946822"
                                 z3="-0.392158">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-3.442924"
                                 y3="-0.336308"
                                 z3="-0.609457">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-4.065273"
                                 y3="0.145247"
                                 z3="0.569541">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-3.021667"
                                 y3="0.598753"
                                 z3="-1.584352">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-4.262263"
                                 y3="1.52186"
                                 z3="0.793036">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-3.213853"
                                 y3="1.982892"
                                 z3="-1.390102">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-3.827524"
                                 y3="2.421015"
                                 z3="-0.200161">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="2.921421"
                                 y3="1.639264"
                                 z3="-0.145459">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="6.560616"
                                 y3="1.167778"
                                 z3="1.566419">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.197562"
                                 y3="2.118201"
                                 z3="2.052493">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="3.816637"
                                 y3="0.406763"
                                 z3="2.412711">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="3.534103"
                                 y3="-0.650691"
                                 z3="-1.242938">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="6.555506"
                                 y3="-1.074006"
                                 z3="0.224388">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="6.132173"
                                 y3="-1.234225"
                                 z3="1.938444">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="3.915338"
                                 y3="-1.776806"
                                 z3="1.553368">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="4.568902"
                                 y3="-2.394455"
                                 z3="0.031598">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="6.487564"
                                 y3="3.131761"
                                 z3="-0.415904">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="5.032469"
                                 y3="3.390378"
                                 z3="0.584025">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="4.890675"
                                 y3="3.331533"
                                 z3="-1.193441">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="5.671356"
                                 y3="-0.33047"
                                 z3="-1.665509">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="6.819941"
                                 y3="1.028859"
                                 z3="-1.727123">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="5.20669"
                                 y3="1.189357"
                                 z3="-2.47234">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="1.777631"
                                 y3="-0.721232"
                                 z3="1.291418">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="1.27822"
                                 y3="-0.100805"
                                 z3="-0.307697">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="1.61633"
                                 y3="-2.369672"
                                 z3="-1.325812">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="2.076335"
                                 y3="-3.030585"
                                 z3="0.297784">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-2.283023"
                                 y3="-2.21163"
                                 z3="0.897597">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-1.817913"
                                 y3="-4.56944"
                                 z3="0.103919">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-3.570768"
                                 y3="-4.17449"
                                 z3="0.036443">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-2.59971"
                                 y3="-4.182904"
                                 z3="-1.469556">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-2.532147"
                                 y3="0.209992"
                                 z3="-2.481077">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-4.747203"
                                 y3="1.876167"
                                 z3="1.705892">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-2.88804"
                                 y3="2.702646"
                                 z3="-2.145669">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a21" order="S"/>
                           <bond atomRefs2="a2 a25" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a26" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a27" order="S"/>
                           <bond atomRefs2="a9 a29" order="S"/>
                           <bond atomRefs2="a9 a28" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a10 a30" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a32" order="S"/>
                           <bond atomRefs2="a11 a31" order="S"/>
                           <bond atomRefs2="a12 a33" order="S"/>
                           <bond atomRefs2="a12 a34" order="S"/>
                           <bond atomRefs2="a13 a37" order="S"/>
                           <bond atomRefs2="a13 a35" order="S"/>
                           <bond atomRefs2="a13 a36" order="S"/>
                           <bond atomRefs2="a14 a40" order="S"/>
                           <bond atomRefs2="a14 a39" order="S"/>
                           <bond atomRefs2="a14 a38" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a41" order="S"/>
                           <bond atomRefs2="a15 a42" order="S"/>
                           <bond atomRefs2="a16 a43" order="S"/>
                           <bond atomRefs2="a16 a44" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a45" order="S"/>
                           <bond atomRefs2="a19 a48" order="S"/>
                           <bond atomRefs2="a19 a46" order="S"/>
                           <bond atomRefs2="a19 a47" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a22 a49" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a23 a50" order="S"/>
                           <bond atomRefs2="a24 a25" order="S"/>
                           <bond atomRefs2="a24 a51" order="S"/>
                        </bondArray>
                        <formula concise="C20H26Cl2O3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">359.1181999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C20H26Cl2O3/c1-12(25-18-7-6-15(21)11-17(18)22)19(23)24-9-8-13-4-5-14-10-16(13)20(14,2)3/h6-7,11-14,16H,4-5,8-10H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,13,14,12,11,24,22,15,16,9,23,18,10,8,25,7,21,20,17,6,2,1,4,3,5/E:(2,3)/CRV:6.3,7.3,11.3,15.3,17.3,18.3,19.3,23.1/rA:51ClClOO1OCCCCCCCCCCCC3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7s8;s7;s8;s10s11;s6;s6;s10;s3s15;s3s4;s5s17;s18;s5;s1s20;s20;s21;s22;s2s23s24;s7;s8;s9;s9;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s18;s19;s19;s19;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2376715 0.0811153 0.0671392</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= 22155 NPrTT= 109412 LenC2= 17529 LenP2D= 52404.</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= 318 RedAO= T EigKep= 5.82D-04 NBF= 318</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 318 1.00D-06 EigRej= -1.00D+00 NBFU= 318</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= 296 296 296 296 296 MxSgAt= 51 MxSgA2= 51.</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">-1921.45402131963</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1921.43116841122</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.022852908409</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1921.76968339673</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.338514985508</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1920.52742039497</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.242263001756</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1921.86529720236</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.337876807393</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1921.98636566437</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.121068462010</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1921.99076875014</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004403085768</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1921.99131028046</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000541530322</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1921.99139586752</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000085587055</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1921.99140130241</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005434887</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1921.99146939661</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000068094199</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1921.99147365303</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004256427</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1921.99147164647</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000002006563</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1921.99147399222</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002345747</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1921.99147408447</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000092252</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1921.99147408685</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002377</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1921.99147408695</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000099</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1921.99147408700</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000056</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">-1921.99147409</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">1.914354535630e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-9.408424927777e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.127748088782e+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=      326368 IEndB=      326368 NGot=   402653184 MDV=   402444899</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402444899 LenY=   402343334</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=    51.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     52 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=1</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="3">Direct CPHF calculation.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to electric field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">with respect to dipole field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to nuclear coordinates.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">MDV= 402652352 using IRadAn= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Generate precomputed XC quadrature information.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">IRaf= 660000000 NMat= 156 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= 156 NMatS0= 156 NMatT0= 0 NMatD0= 156 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 156 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">153 vectors produced by pass 0 Test12= 2.20D-14 1.00D-09 XBig12= 3.82D+02 9.04D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 153 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">153 vectors produced by pass 1 Test12= 2.20D-14 1.00D-09 XBig12= 1.17D+02 2.56D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">153 vectors produced by pass 2 Test12= 2.20D-14 1.00D-09 XBig12= 6.49D-01 1.19D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">153 vectors produced by pass 3 Test12= 2.20D-14 1.00D-09 XBig12= 8.72D-04 3.00D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">90 vectors produced by pass 4 Test12= 2.20D-14 1.00D-09 XBig12= 1.36D-07 2.83D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">7 vectors produced by pass 5 Test12= 2.20D-14 1.00D-09 XBig12= 1.86D-11 4.45D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 2.20D-14 1.00D-09 XBig12= 6.64D-15 9.09D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 2.84D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 712 with 156 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 236.40 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">230.852 -1.153 275.207 -19.269 -11.475 203.148</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">325.983 -8.006 467.841 -48.806 -34.293 406.241</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">PT8980.200S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Mon Dec  4 13:04:15 2017</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="102">-100.71809 -100.71085 -18.81474 -18.79404 -18.77223 -10.03623 -9.98367 -9.98337 -9.98267 -9.98039 -9.95951 -9.93892 -9.93184 -9.92724 -9.90671 -9.90597 -9.90150 -9.90078 -9.89801 -9.89741 -9.89646 -9.89274 -9.88797 -9.87953 -9.87940 -9.19695 -9.18984 -7.02286 -7.01571 -7.00902 -7.00848 -7.00181 -7.00148 -1.01755 -0.97335 -0.93971 -0.83022 -0.79786 -0.79495 -0.76221 -0.73688 -0.72049 -0.69391 -0.68778 -0.66675 -0.65988 -0.65384 -0.61106 -0.60438 -0.57766 -0.57592 -0.55578 -0.54810 -0.52872 -0.51451 -0.50785 -0.48763 -0.47498 -0.45052 -0.44497 -0.44000 -0.43651 -0.42863 -0.42168 -0.41902 -0.41526 -0.40479 -0.40063 -0.39697 -0.38813 -0.37871 -0.36921 -0.36477 -0.36165 -0.35890 -0.35087 -0.34936 -0.34713 -0.34322 -0.34078 -0.33730 -0.32566 -0.32224 -0.32055 -0.31578 -0.31060 -0.30620 -0.30348 -0.29693 -0.28872 -0.28330 -0.27804 -0.27537 -0.26948 -0.26560 -0.25099 -0.24903 -0.24497 -0.24223 -0.23500 -0.23209 -0.21960</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="216">-0.06236 -0.05868 -0.05692 -0.04360 -0.00502 0.03140 0.05811 0.07355 0.07481 0.07644 0.08236 0.08742 0.09526 0.10198 0.10244 0.10688 0.11415 0.11687 0.12049 0.12259 0.12786 0.13002 0.13434 0.13835 0.14078 0.14148 0.14646 0.15084 0.15565 0.15796 0.16181 0.16689 0.17293 0.17751 0.17908 0.18132 0.18911 0.19000 0.19872 0.20210 0.20339 0.20818 0.21088 0.21644 0.22331 0.22873 0.23458 0.23564 0.24253 0.25220 0.25287 0.25605 0.25860 0.26544 0.27278 0.27781 0.27898 0.28703 0.29425 0.30017 0.30136 0.30522 0.31415 0.32022 0.32227 0.33078 0.33221 0.33784 0.34139 0.34326 0.34824 0.35555 0.36247 0.36468 0.36638 0.37439 0.37537 0.37936 0.38136 0.39170 0.39502 0.39956 0.40142 0.40746 0.41615 0.41777 0.42405 0.43569 0.44020 0.44481 0.44638 0.45045 0.45820 0.47158 0.47560 0.48421 0.48833 0.49856 0.50188 0.51360 0.52003 0.52524 0.53513 0.54043 0.55638 0.56968 0.57348 0.59448 0.59930 0.60028 0.62389 0.63105 0.63710 0.64583 0.65344 0.66814 0.67888 0.68956 0.70161 0.70293 0.71691 0.72999 0.74230 0.76176 0.77172 0.80515 0.80952 0.83009 0.83389 0.86553 0.87469 0.88633 0.89515 0.90202 0.90567 0.92603 0.93400 0.94757 0.95950 0.96649 0.96840 0.97139 0.98233 0.99557 1.00412 1.01805 1.02779 1.04544 1.05922 1.06734 1.07221 1.08586 1.09157 1.09795 1.09863 1.10523 1.11351 1.12729 1.14373 1.14890 1.16023 1.16760 1.18196 1.18500 1.19207 1.20751 1.21928 1.22984 1.26528 1.28725 1.29439 1.31264 1.32439 1.32625 1.34357 1.38957 1.40460 1.42286 1.49284 1.59005 1.69586 1.74606 1.76866 5.86462 5.87516 5.89366 5.90074 5.90202 5.92709 8.75742 8.85712 22.24083 22.39337 22.45207 22.48798 22.53385 22.55607 22.57451 22.57857 22.59733 22.61771 22.62946 22.64075 22.65750 22.65883 22.66284 22.66991 22.69810 22.71020 22.72607 22.75333 41.50811 41.54320 41.55690 217.65124 217.76926</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="51">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="51">Cl Cl O 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</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="51">-0.029541 -0.047334 -0.258651 -0.234866 -0.271755 0.411620 -0.268355 -0.193897 -0.564078 0.028035 -0.446244 -0.525510 -0.786320 -0.810155 -0.479444 -0.332773 0.258026 -0.122306 -0.692497 0.441777 -0.276085 -0.284202 -0.209113 -0.212540 -0.099788 0.233538 0.234793 0.228216 0.217950 0.210952 0.203623 0.208945 0.217686 0.214047 0.210387 0.226815 0.210899 0.232967 0.214471 0.214122 0.226456 0.235551 0.228205 0.245739 0.245965 0.230491 0.248226 0.238736 0.285545 0.280656 0.261012</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="25">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="25">Cl Cl O 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="25">-0.029541 -0.047334 -0.258651 -0.234866 -0.271755 0.411620 -0.034817 0.040895 -0.117913 0.238988 -0.033676 -0.093776 -0.138219 -0.148595 -0.017438 0.141172 0.258026 0.123659 0.024956 0.441777 -0.276085 0.001343 0.071543 0.048472 -0.099788</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">1.40274066e+00 -4.97894377e-01 3.06966633e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.30852387e+02 -1.15322639e+00 2.75206902e+02 -1.92692778e+01 -1.14754625e+01 2.03147653e+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">-14.8145 -3.4694 0.0017 0.0020 0.0023 2.9938 6.1787 10.9203 18.6991</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="147">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="147">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="147">-6.5997 10.0912 18.5123 32.8555 37.3194 60.5581 70.8158 81.3411 99.1453 134.9345 146.2886 152.7580 158.8182 165.2801 179.4779 194.6362 208.4259 212.5755 217.2884 234.6800 254.8788 269.6839 289.4288 304.6248 311.4789 333.5957 361.1441 368.9864 373.5641 400.8508 423.6115 428.2885 440.9417 449.8774 468.3716 485.6414 516.3284 534.9505 561.7193 583.4133 626.5142 632.8530 658.1443 679.8803 697.2517 714.0004 764.0570 777.2808 785.8258 798.2349 814.2061 827.7178 829.0062 857.5486 858.6036 880.8257 890.1068 910.9531 923.8112 931.2569 943.4902 950.2925 953.2545 968.9935 991.0853 1019.5558 1022.9721 1024.6105 1030.9529 1050.1391 1070.1890 1071.4438 1076.9274 1078.1208 1085.7740 1108.9702 1110.6883 1130.0155 1144.9457 1147.9383 1159.2670 1196.2330 1202.5281 1203.7914 1209.0708 1216.9239 1231.1559 1238.0292 1238.6633 1259.4466 1279.9896 1284.9544 1293.9582 1295.0289 1300.6525 1316.8230 1317.8175 1324.1734 1339.0683 1348.3746 1349.4557 1370.9123 1376.6521 1376.6907 1386.1224 1394.2860 1447.7617 1455.3696 1459.9436 1462.4035 1464.5687 1470.3075 1473.6590 1476.5272 1479.9206 1482.2060 1496.3334 1502.8237 1565.4938 1582.3012 1643.7002 2965.6499 2966.5496 2970.1462 2972.1682 2985.1446 2986.8686 3005.9463 3006.3498 3016.2278 3016.7226 3021.0503 3023.2427 3031.8593 3042.0006 3047.5762 3048.5630 3055.0750 3073.7543 3077.9260 3096.5632 3110.2464 3112.7351 3116.1720 3168.6391 3180.8182 3188.3364</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="147">4.8266 7.7219 4.4417 5.1339 5.2358 7.9424 4.9808 4.0732 4.3939 3.3972 2.8373 1.6219 2.6185 4.3548 11.3078 2.0138 1.9926 1.8731 1.3087 2.0098 3.6091 3.8353 4.6061 1.8463 6.1042 4.5494 4.2925 5.7749 3.0418 2.4431 2.1947 3.6920 3.2324 4.4270 5.1769 6.4703 2.4259 4.3762 3.8073 3.4181 5.0857 6.4144 2.6538 5.9194 4.5949 4.2590 1.5309 1.8214 3.3589 3.2590 2.1772 1.8975 1.7845 1.3934 2.4156 2.3618 4.5485 2.2756 3.3253 1.5885 1.8015 1.3601 1.8645 1.7977 1.3727 1.6450 4.1886 2.0503 1.9199 2.0076 2.3623 2.3962 2.2975 1.4736 1.7013 1.7556 2.4964 1.4014 2.1891 2.1991 1.9373 1.4864 1.8240 1.4456 3.5400 2.1696 1.3968 1.6418 1.3522 1.8126 1.2091 1.4840 1.3126 1.3890 1.7396 1.3025 1.3253 1.3371 1.3873 5.3375 1.4699 1.3354 4.5116 1.2325 1.2175 1.2003 2.6686 1.0928 1.0592 1.0485 1.0621 1.0728 1.0885 1.0521 1.0684 1.0686 1.0627 1.0800 8.7844 7.2012 9.7409 1.0532 1.0603 1.0423 1.0592 1.0607 1.0629 1.0346 1.0844 1.0833 1.0838 1.0812 1.0727 1.0780 1.1019 1.1003 1.0988 1.0979 1.0983 1.0971 1.1025 1.1062 1.1012 1.1008 1.0895 1.0933 1.0972</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="147">0.0001 0.0005 0.0009 0.0033 0.0043 0.0172 0.0147 0.0159 0.0254 0.0364 0.0358 0.0223 0.0389 0.0701 0.2146 0.0449 0.0510 0.0499 0.0364 0.0652 0.1381 0.1643 0.2273 0.1009 0.3489 0.2983 0.3299 0.4632 0.2501 0.2313 0.2320 0.3990 0.3703 0.5279 0.6691 0.8991 0.3810 0.7379 0.7078 0.6855 1.1761 1.5136 0.6773 1.6121 1.3161 1.2793 0.5266 0.6484 1.2221 1.2235 0.8504 0.7659 0.7226 0.6037 1.0492 1.0796 2.1232 1.1126 1.6720 0.8116 0.9448 0.7236 0.9982 0.9945 0.7944 1.0075 2.5825 1.2682 1.2023 1.3044 1.5941 1.6208 1.5699 1.0092 1.1817 1.2721 1.8145 1.0544 1.6908 1.7074 1.5339 1.2532 1.5541 1.2342 3.0490 1.8930 1.2474 1.4827 1.2224 1.6940 1.1671 1.4436 1.2949 1.3725 1.7339 1.3307 1.3561 1.3814 1.4657 5.7176 1.5771 1.4787 5.0377 1.3763 1.3782 1.3748 3.2955 1.3638 1.3302 1.3212 1.3422 1.3664 1.3927 1.3514 1.3786 1.3832 1.4019 1.4372 12.6843 10.6227 15.5058 5.4576 5.4977 5.4175 5.5131 5.5689 5.5868 5.5079 5.7744 5.8069 5.8115 5.8137 5.7767 5.8381 6.0076 6.0212 6.0166 6.0375 6.1138 6.1235 6.2288 6.3049 6.2864 6.2978 6.4449 6.5176 6.5714</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="147">0.0529 0.0757 0.0720 0.8565 0.0313 0.3299 3.7765 0.8680 0.2374 0.2503 0.2078 0.1682 0.9754 0.0928 0.6148 0.8845 0.1606 0.0424 0.5249 0.5257 3.1897 2.9932 5.2141 0.0276 1.2969 11.9726 8.1689 1.3012 3.3377 0.5103 1.4497 11.4836 1.2201 2.9684 2.3371 8.7990 2.7429 0.2017 10.5890 2.9249 12.4669 18.9452 0.5193 28.6769 4.2037 24.7991 4.1487 4.0580 24.3747 6.7747 2.5662 16.0990 27.3865 25.1078 3.0644 3.9683 7.6498 2.7502 46.5418 3.9053 3.5716 2.8046 3.3515 7.4968 0.3602 18.5442 77.0557 12.7960 2.5093 10.4008 118.4848 109.3072 138.1189 5.8890 5.9820 24.5737 109.9874 0.3728 77.5942 23.0873 3.9349 6.9401 1.8219 1.9833 88.6326 0.9971 2.2572 3.8032 12.5654 11.1548 5.9525 1.5734 5.5702 3.1158 3.0320 5.4425 1.9228 3.4320 1.5744 3.9084 1.0083 1.3806 9.5343 16.7809 23.2242 16.5368 197.2676 2.3106 2.1991 14.3183 2.0485 10.2858 6.0281 14.6284 4.5534 16.5044 11.8619 10.7575 11.9380 12.3847 130.1760 9.6860 29.4076 32.5896 46.0355 19.2465 50.0106 13.6826 42.1161 72.6456 6.2787 3.0868 52.3534 25.0460 34.5084 53.1712 2.5784 73.9776 33.1807 48.6034 42.4226 18.2327 13.9911 17.1709 1.1216 0.5869 0.1811</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="51">17 17 8 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</array>
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               </property>
               <property>
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                     </list>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.987</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">10</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.617</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.907</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.720</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.900</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">12</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.893</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.868</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">15</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.847</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">16</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.642</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">17</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">19</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.788</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">20</scalar>
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                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">21</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.686</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.354</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">25</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.715</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.608</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.536</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">28</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.745</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.526</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">29</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.767</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.468</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">30</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">31</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.790</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.409</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.864</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">33</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.809</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.796</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">34</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.479</scalar>
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                        <scalar dataType="xsd:double" dictRef="cc:lnq.rot">16.998698</scalar>
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               </property>
               <property dictRef="cc:forces">
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               <property dictRef="cc:multipole">
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                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">3.5654 -1.2655 0.7802</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.8630</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-167.6492 -161.2948 -165.0723</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-0.0895 -2.4714 -2.9157</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-2.9771 3.3773 -0.4002 -0.0895 -2.4714 -2.9157</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">70.4620 -71.4562 4.1843 9.3201 -14.3085 13.8898 -10.6038 10.9992 -4.1983 4.0700</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-15567.6837 -4411.8649 -1234.2681 13.8970 -121.1176 140.3816 17.4078 -21.0522 -26.2908 -3351.9855 -2763.8264 -922.4754 12.6818 -20.4957 -42.3627</array>
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                        y3="-1.738125"
                        z3="0.97474"/>
                  <atom elementType="C"
                        id="a17"
                        x3="0.972533"
                        y3="-1.404107"
                        z3="1.078563"/>
                  <atom elementType="C"
                        id="a18"
                        x3="2.298877"
                        y3="-2.004933"
                        z3="0.575407"/>
                  <atom elementType="C"
                        id="a19"
                        x3="2.690718"
                        y3="-3.252983"
                        z3="1.3782"/>
                  <atom elementType="C"
                        id="a20"
                        x3="3.426095"
                        y3="0.073764"
                        z3="-0.111055"/>
                  <atom elementType="C"
                        id="a21"
                        x3="3.892405"
                        y3="-0.020207"
                        z3="-1.446336"/>
                  <atom elementType="C"
                        id="a22"
                        x3="3.079741"
                        y3="1.347681"
                        z3="0.39825"/>
                  <atom elementType="C"
                        id="a23"
                        x3="4.007716"
                        y3="1.115342"
                        z3="-2.271593"/>
                  <atom elementType="C"
                        id="a24"
                        x3="3.193262"
                        y3="2.502906"
                        z3="-0.40367"/>
                  <atom elementType="C"
                        id="a25"
                        x3="3.651469"
                        y3="2.365234"
                        z3="-1.728659"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-3.024183"
                        y3="1.729479"
                        z3="-0.636018"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-6.810636"
                        y3="0.602435"
                        z3="-1.524337"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-4.55707"
                        y3="1.210783"
                        z3="-2.653472"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-4.150658"
                        y3="-0.489762"
                        z3="-2.270255"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-3.417532"
                        y3="0.163274"
                        z3="1.417275"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-6.565085"
                        y3="-0.821307"
                        z3="0.652664"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-6.33068"
                        y3="-1.724169"
                        z3="-0.854904"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-4.064675"
                        y3="-2.071957"
                        z3="-0.536631"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-4.518058"
                        y3="-1.949161"
                        z3="1.167418"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-6.594414"
                        y3="3.236601"
                        z3="-0.626236"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-5.272259"
                        y3="3.009938"
                        z3="-1.802914"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-4.929665"
                        y3="3.736344"
                        z3="-0.20983"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-5.50498"
                        y3="0.665225"
                        z3="1.906729"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-6.692972"
                        y3="1.928577"
                        z3="1.502455"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-5.014029"
                        y3="2.378622"
                        z3="1.905316"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-1.95513"
                        y3="-1.037408"
                        z3="-1.018473"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-1.304715"
                        y3="0.215915"
                        z3="0.075899"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-1.4352"
                        y3="-1.369907"
                        z3="2.016717"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-2.047613"
                        y3="-2.67088"
                        z3="0.913588"/>
                  <atom elementType="H"
                        id="a45"
                        x3="2.180543"
                        y3="-2.257341"
                        z3="-0.495721"/>
                  <atom elementType="H"
                        id="a46"
                        x3="1.902345"
                        y3="-4.019981"
                        z3="1.299057"/>
                  <atom elementType="H"
                        id="a47"
                        x3="3.634447"
                        y3="-3.659084"
                        z3="0.978718"/>
                  <atom elementType="H"
                        id="a48"
                        x3="2.839635"
                        y3="-2.991779"
                        z3="2.439552"/>
                  <atom elementType="H"
                        id="a49"
                        x3="2.709919"
                        y3="1.399162"
                        z3="1.425607"/>
                  <atom elementType="H"
                        id="a50"
                        x3="4.372562"
                        y3="1.025887"
                        z3="-3.297698"/>
                  <atom elementType="H"
                        id="a51"
                        x3="2.925694"
                        y3="3.485776"
                        z3="-0.006862"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a21" order="S"/>
                  <bond atomRefs2="a2 a25" order="S"/>
                  <bond atomRefs2="a3 a16" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a4 a17" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a5 a20" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a26" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a27" order="S"/>
                  <bond atomRefs2="a9 a29" order="S"/>
                  <bond atomRefs2="a9 a28" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a10 a30" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a32" order="S"/>
                  <bond atomRefs2="a11 a31" order="S"/>
                  <bond atomRefs2="a12 a33" order="S"/>
                  <bond atomRefs2="a12 a34" order="S"/>
                  <bond atomRefs2="a13 a37" order="S"/>
                  <bond atomRefs2="a13 a35" order="S"/>
                  <bond atomRefs2="a13 a36" order="S"/>
                  <bond atomRefs2="a14 a40" order="S"/>
                  <bond atomRefs2="a14 a39" order="S"/>
                  <bond atomRefs2="a14 a38" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a41" order="S"/>
                  <bond atomRefs2="a15 a42" order="S"/>
                  <bond atomRefs2="a16 a43" order="S"/>
                  <bond atomRefs2="a16 a44" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a45" order="S"/>
                  <bond atomRefs2="a19 a48" order="S"/>
                  <bond atomRefs2="a19 a46" order="S"/>
                  <bond atomRefs2="a19 a47" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a49" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a23 a50" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a24 a51" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">359.1181999999997</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C20H26Cl2O3/c1-12(25-18-7-6-15(21)11-17(18)22)19(23)24-9-8-13-4-5-14-10-16(13)20(14,2)3/h6-7,11-14,16H,4-5,8-10H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,13,14,12,11,24,22,15,16,9,23,18,10,8,25,7,21,20,17,6,2,1,4,3,5/E:(2,3)/CRV:6.3,7.3,11.3,15.3,17.3,18.3,19.3,23.1/rA:51ClClOO1OCCCCCCCCCCCC3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7s8;s7;s8;s10s11;s6;s6;s10;s3s15;s3s4;s5s17;s18;s5;s1s20;s20;s21;s22;s2s23s24;s7;s8;s9;s9;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s18;s19;s19;s19;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
