<?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-KIMIK2079</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000214345</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">25-Nov-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,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="1"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Br"
                        id="a1"
                        x3="-6.42531"
                        y3="-3.4170"
                        z3="-1.66678"/>
                  <atom elementType="Cl"
                        id="a2"
                        x3="6.81161"
                        y3="-2.51124"
                        z3="-0.28861"/>
                  <atom elementType="O"
                        id="a3"
                        x3="1.88407"
                        y3="0.62481"
                        z3="0.12078"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-2.73895"
                        y3="2.01215"
                        z3="0.69835"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.73137"
                        y3="0.86772"
                        z3="0.86557"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-4.12493"
                        y3="1.56269"
                        z3="1.20437"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.30478"
                        y3="1.25646"
                        z3="0.48722"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.82553"
                        y3="2.42086"
                        z3="-0.75489"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.31455"
                        y3="3.2105"
                        z3="1.52243"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-4.66006"
                        y3="0.35256"
                        z3="0.49015"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.62367"
                        y3="0.03335"
                        z3="0.52683"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-4.43509"
                        y3="-0.92974"
                        z3="1.01633"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-5.44048"
                        y3="0.50464"
                        z3="-0.6665"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.00222"
                        y3="-0.20212"
                        z3="0.05323"/>
                  <atom elementType="C"
                        id="a15"
                        x3="4.17419"
                        y3="0.48624"
                        z3="-0.33742"/>
                  <atom elementType="C"
                        id="a16"
                        x3="4.15113"
                        y3="1.97172"
                        z3="-0.6355"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-4.96131"
                        y3="-2.05387"
                        z3="0.37619"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-5.96783"
                        y3="-0.61714"
                        z3="-1.31091"/>
                  <atom elementType="C"
                        id="a19"
                        x3="2.98136"
                        y3="-1.56913"
                        z3="0.33678"/>
                  <atom elementType="C"
                        id="a20"
                        x3="5.34969"
                        y3="-0.26187"
                        z3="-0.43588"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-5.71948"
                        y3="-1.89186"
                        z3="-0.78948"/>
                  <atom elementType="C"
                        id="a22"
                        x3="4.54482"
                        y3="2.2315"
                        z3="-2.09444"/>
                  <atom elementType="C"
                        id="a23"
                        x3="5.06893"
                        y3="2.72705"
                        z3="0.33301"/>
                  <atom elementType="C"
                        id="a24"
                        x3="4.17274"
                        y3="-2.30751"
                        z3="0.23332"/>
                  <atom elementType="C"
                        id="a25"
                        x3="5.34077"
                        y3="-1.63142"
                        z3="-0.15423"/>
                  <atom elementType="C"
                        id="a26"
                        x3="4.20936"
                        y3="-3.76595"
                        z3="0.52345"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-1.76379"
                        y3="0.51619"
                        z3="1.92404"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-2.07194"
                        y3="0.00678"
                        z3="0.23556"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-4.05798"
                        y3="1.36793"
                        z3="2.3033"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-4.83825"
                        y3="2.41785"
                        z3="1.0995"/>
                  <atom elementType="H"
                        id="a31"
                        x3="0.11533"
                        y3="2.02917"
                        z3="1.16831"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-0.24368"
                        y3="1.70027"
                        z3="-0.53152"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-1.85185"
                        y3="2.78719"
                        z3="-1.13578"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-3.1218"
                        y3="1.56776"
                        z3="-1.39828"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-3.56466"
                        y3="3.22721"
                        z3="-0.91193"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-1.3552"
                        y3="3.63657"
                        z3="1.16762"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-3.05989"
                        y3="4.02685"
                        z3="1.47642"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-2.17422"
                        y3="2.94704"
                        z3="2.58766"/>
                  <atom elementType="H"
                        id="a39"
                        x3="0.33925"
                        y3="-0.74849"
                        z3="-0.19956"/>
                  <atom elementType="H"
                        id="a40"
                        x3="0.73052"
                        y3="-0.39378"
                        z3="1.53961"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-3.86865"
                        y3="-1.06334"
                        z3="1.93839"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-5.66206"
                        y3="1.49573"
                        z3="-1.06413"/>
                  <atom elementType="H"
                        id="a43"
                        x3="3.10483"
                        y3="2.34951"
                        z3="-0.48659"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-4.78878"
                        y3="-3.05229"
                        z3="0.79202"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-6.57913"
                        y3="-0.49447"
                        z3="-2.21155"/>
                  <atom elementType="H"
                        id="a46"
                        x3="2.07304"
                        y3="-2.07951"
                        z3="0.6342"/>
                  <atom elementType="H"
                        id="a47"
                        x3="6.28217"
                        y3="0.22528"
                        z3="-0.73444"/>
                  <atom elementType="H"
                        id="a48"
                        x3="5.58195"
                        y3="1.93926"
                        z3="-2.2985"/>
                  <atom elementType="H"
                        id="a49"
                        x3="4.45752"
                        y3="3.29389"
                        z3="-2.34644"/>
                  <atom elementType="H"
                        id="a50"
                        x3="3.90972"
                        y3="1.66847"
                        z3="-2.78709"/>
                  <atom elementType="H"
                        id="a51"
                        x3="6.12197"
                        y3="2.45052"
                        z3="0.20171"/>
                  <atom elementType="H"
                        id="a52"
                        x3="5.00228"
                        y3="3.80976"
                        z3="0.18089"/>
                  <atom elementType="H"
                        id="a53"
                        x3="4.80906"
                        y3="2.51792"
                        z3="1.37655"/>
                  <atom elementType="H"
                        id="a54"
                        x3="4.9200"
                        y3="-3.99304"
                        z3="1.33691"/>
                  <atom elementType="H"
                        id="a55"
                        x3="3.23728"
                        y3="-4.17969"
                        z3="0.81533"/>
                  <atom elementType="H"
                        id="a56"
                        x3="4.55954"
                        y3="-4.33831"
                        z3="-0.35295"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a21" order="S"/>
                  <bond atomRefs2="a2 a25" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a28" order="S"/>
                  <bond atomRefs2="a5 a27" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a30" order="S"/>
                  <bond atomRefs2="a6 a29" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a32" order="S"/>
                  <bond atomRefs2="a7 a31" order="S"/>
                  <bond atomRefs2="a8 a34" order="S"/>
                  <bond atomRefs2="a8 a33" order="S"/>
                  <bond atomRefs2="a8 a35" order="S"/>
                  <bond atomRefs2="a9 a36" order="S"/>
                  <bond atomRefs2="a9 a37" order="S"/>
                  <bond atomRefs2="a9 a38" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a11 a39" order="S"/>
                  <bond atomRefs2="a11 a40" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a12 a41" order="S"/>
                  <bond atomRefs2="a13 a18" order="S"/>
                  <bond atomRefs2="a13 a42" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a19" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a20" order="S"/>
                  <bond atomRefs2="a16 a22" order="S"/>
                  <bond atomRefs2="a16 a23" order="S"/>
                  <bond atomRefs2="a16 a43" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a17 a44" order="S"/>
                  <bond atomRefs2="a18 a21" order="S"/>
                  <bond atomRefs2="a18 a45" order="S"/>
                  <bond atomRefs2="a19 a24" order="S"/>
                  <bond atomRefs2="a19 a46" order="S"/>
                  <bond atomRefs2="a20 a25" order="S"/>
                  <bond atomRefs2="a20 a47" order="S"/>
                  <bond atomRefs2="a22 a48" order="S"/>
                  <bond atomRefs2="a22 a50" order="S"/>
                  <bond atomRefs2="a22 a49" order="S"/>
                  <bond atomRefs2="a23 a51" order="S"/>
                  <bond atomRefs2="a23 a53" order="S"/>
                  <bond atomRefs2="a23 a52" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a26 a56" order="S"/>
                  <bond atomRefs2="a26 a54" order="S"/>
                  <bond atomRefs2="a26 a55" order="S"/>
               </bondArray>
               <formula concise="C22H30BrClNO"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">409.5984999999997</scalar>
               </property>
               <list cmlx:templateRef="charge">
                  <list>
                     <scalar dataType="xsd:integer" dictRef="g:charge">1</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:mult">1</scalar>
                  </list>
               </list>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C22H30BrClNO/c1-16(2)20-14-21(24)17(3)13-22(20)26-12-6-11-25(4,5)15-18-7-9-19(23)10-8-18/h7-10,13-14,16H,6,11-12,15H2,1-5H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,23,26,8,9,7,12,13,17,18,5,11,19,20,6,16,24,10,21,15,25,14,1,2,4,3/E:(1,2)(4,5)(7,8)(9,10)/CRV:7.3,8.3,9.3,10.3,13.3,14.3,17.3,18.3,19.3,20.3,21.3,22.3,25.4/rA:56BrClON4CCCCCC3CC3C3C3C3CC3C3C3C3C3CCC3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s4;s4;s6;s3s7;s10;s10;s3;s14;s15;s12;s13;s14;s15;s1s17s18;s16;s16;s19;s2s20s24;s24;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s11;s11;s12;s13;s16;s17;s18;s19;s20;s22;s22;s22;s23;s23;s23;s26;s26;s26;/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-6643.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=000214345.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">000214345</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="56">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="56">79 35 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="56">78.9183361 34.9688527 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="56">3 3 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="56">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="57">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="57">1 2 3 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 16 17 17 18 18 19 19 20 20 22 22 22 23 23 23 24 24 26 26 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="57">21 25 11 14 5 6 8 9 7 27 28 10 29 30 11 31 32 33 34 35 36 37 38 12 13 39 40 17 41 18 42 15 19 16 20 22 23 43 21 44 21 45 24 46 25 47 48 49 50 51 52 53 25 26 54 55 56</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="57">1.8958 1.7192 1.4503 1.3923 1.5339 1.5424 1.5121 1.515 1.5262 1.1158 1.1199 1.5036 1.1181 1.1185 1.5361 1.1124 1.1129 1.1078 1.1088 1.1051 1.1081 1.1064 1.1063 1.4042 1.4036 1.1045 1.1043 1.3966 1.0904 1.3971 1.0906 1.4142 1.3963 1.5153 1.3968 1.5333 1.5333 1.1223 1.3999 1.0952 1.3995 1.0954 1.4054 1.0835 1.3982 1.0936 1.0967 1.0954 1.0955 1.0966 1.0954 1.0956 1.4041 1.4875 1.1038 1.096 1.1038</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="57">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="103">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="103">11 5 5 5 6 6 8 4 4 4 7 7 27 4 4 4 10 10 29 5 5 5 11 11 31 4 4 4 33 33 34 4 4 4 36 36 37 6 6 12 3 3 3 7 7 39 10 10 17 10 10 18 3 3 15 14 14 16 15 15 15 22 22 23 12 12 21 13 13 21 14 14 24 15 15 25 1 1 17 16 16 16 48 48 49 16 16 16 51 51 52 19 19 25 2 2 20 24 24 24 54 54 55</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="103">3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="103">14 6 8 9 8 9 9 7 27 28 27 28 28 10 29 30 29 30 30 11 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 12 13 13 7 39 40 39 40 40 17 41 41 18 42 42 15 19 19 16 20 20 22 23 43 23 43 43 21 44 44 21 45 45 24 46 46 25 47 47 17 18 18 48 49 50 49 50 50 51 52 53 52 53 53 25 26 26 20 24 24 54 55 56 55 56 56</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="103">117.9888 109.6993 110.1229 110.294 110.0363 107.6838 108.9658 113.3861 108.6255 108.2093 110.0327 109.9142 106.4173 113.4836 108.6269 108.6334 110.3639 110.1092 105.2794 110.8398 112.2188 112.3224 108.0014 107.9363 105.2312 111.6837 111.4071 111.8449 106.8433 107.3203 107.4713 111.8708 111.8576 111.7725 106.6321 106.8626 107.5311 119.9956 120.1397 119.7905 101.1477 109.1688 109.2939 113.0198 112.9608 110.7497 120.1935 120.7974 118.9954 120.1985 120.7894 119.0001 112.944 124.0294 123.0265 121.2589 117.141 121.6002 110.4483 110.4616 108.5472 111.3382 107.9739 107.9629 119.5103 120.0262 120.4603 119.5077 119.9993 120.4902 119.1272 121.9679 118.9049 120.3327 119.8828 119.7844 119.5949 119.6233 120.781 112.007 111.2702 111.4492 106.9193 107.0776 107.8676 112.0208 111.2718 111.4474 106.9208 107.0783 107.8507 118.1969 121.4414 120.3617 118.6903 119.134 122.1757 111.1815 113.5923 111.1846 107.2826 105.9157 107.2825</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="103">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="143">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="143">14 14 14 11 11 6 6 6 8 8 8 9 9 9 5 5 5 8 8 8 9 9 9 5 5 5 6 6 6 9 9 9 5 5 5 6 6 6 8 8 8 4 4 4 27 27 27 28 28 28 4 4 29 29 30 30 5 5 5 31 31 31 32 32 32 6 6 13 13 6 6 12 12 10 10 41 41 10 10 42 42 3 3 19 19 3 3 15 15 14 14 14 20 20 20 14 14 16 16 15 15 15 23 23 23 43 43 43 15 15 15 22 22 22 43 43 43 12 12 44 44 13 13 45 45 14 14 46 46 15 15 47 47 19 19 26 26 19 19 19 25 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="143">3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 24 24 24 24 24 24 24 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="143">11 11 11 14 14 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 17 17 17 17 18 18 18 18 15 15 15 15 19 19 19 19 16 16 16 16 16 16 20 20 20 20 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 21 21 21 21 21 21 21 21 24 24 24 24 25 25 25 25 25 25 25 25 26 26 26 26 26 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="143">7 39 40 15 19 7 27 28 7 27 28 7 27 28 10 29 30 10 29 30 10 29 30 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38 11 31 32 11 31 32 11 31 32 12 13 12 13 12 13 3 39 40 3 39 40 3 39 40 17 41 17 41 18 42 18 42 21 44 21 44 21 45 21 45 16 20 16 20 24 46 24 46 22 23 43 22 23 43 25 47 25 47 48 49 50 48 49 50 48 49 50 51 52 53 51 52 53 51 52 53 1 18 1 18 1 17 1 17 25 26 25 26 2 24 2 24 2 20 2 20 54 55 56 54 55 56</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="143">179.2569 -61.3719 59.9 -179.2901 0.8067 -175.667 -53.011 62.1299 63.084 -174.26 -59.1191 -57.2164 65.4396 -179.4195 -58.6516 64.4977 178.5222 62.6495 -174.2012 -60.1766 -178.706 -55.5567 58.4678 -61.2068 58.187 178.4906 177.7457 -62.8605 57.4431 59.8915 179.2853 -60.4111 64.3979 -176.0423 -55.3981 -175.9246 -56.3647 64.2795 -56.5958 62.9641 -176.3917 -173.7436 65.4134 -52.9128 64.3823 -56.4607 -174.7869 -52.4934 -173.3364 68.3374 93.3093 -89.8283 -28.8808 147.9815 -144.6816 32.1808 179.0805 62.5068 -64.225 -57.6117 -174.1855 59.0827 55.6873 -60.8864 172.3818 178.2459 -0.3972 1.3725 -177.2706 -178.3016 0.4244 -1.4328 177.2933 -0.3045 -179.6643 178.3629 -0.9969 0.4242 179.8036 -178.3245 1.0548 0.1082 -179.8894 -179.9875 0.015 179.8948 -0.069 0.0011 -179.9628 -118.0625 118.3221 0.1327 61.9349 -61.6804 -179.8699 -0.0199 179.9946 179.9826 -0.0029 -64.7953 175.5892 55.1456 58.3117 -61.3038 178.2525 176.6592 57.0438 -63.3999 64.8339 -175.5382 -55.1162 -58.2655 61.3624 -178.2155 -176.6197 -56.9918 63.4302 179.5976 -0.7163 -1.0454 178.6407 -179.6574 0.6565 0.9663 -178.7197 -0.012 179.9928 179.9529 -0.0423 -179.9891 0.0095 -0.0035 179.995 -179.9944 0.007 0.0009 -179.9977 -121.1173 0.0074 121.1343 58.8876 -179.9877 -58.8608</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="143">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">313</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">336</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">56</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</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= 24090 NPrTT= 118475 LenC2= 19170 LenP2D= 56924.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 5 Len= 102</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 329 RedAO= T EigKep= 3.30D-04 NBF= 329</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 329 1.00D-06 EigRej= -1.00D+00 NBFU= 329</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 11 out of a maximum of 313</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=""
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                        <array dataType="xsd:double" dictRef="cc:newval" size="303">3.67288 3.45146 2.75184 2.69382 2.92278 2.99612 2.87931 2.88381 2.90311 2.08937 2.08454 2.85116 2.08565 2.08551 2.91272 2.08667 2.08739 2.07669 2.07696 2.08071 2.07631 2.08049 2.08024 2.68539 2.68534 2.09976 2.10069 2.66459 2.07291 2.66475 2.07260 2.68580 2.67199 2.89301 2.67256 2.93426 2.93332 2.08768 2.67152 2.06617 2.67129 2.06607 2.67992 2.06884 2.65665 2.06807 2.08908 2.08916 2.08800 2.08896 2.08913 2.08797 2.67104 2.86083 2.08838 2.08446 2.08847 2.05663 1.90380 1.93373 1.93089 1.91632 1.86975 1.90826 2.00980 1.84445 1.84814 1.92923 1.93881 1.88670 2.01586 1.82165 1.81938 1.95019 1.94887 1.89788 1.92021 1.95343 1.95588 1.87332 1.87336 1.88395 1.90837 1.90566 1.89862 1.92249 1.90951 1.91897 1.91359 1.90007 1.90642 1.91072 1.91611 1.91681 2.10518 2.10668 2.06944 1.82815 1.93345 1.93100 1.93784 1.93950 1.89397 2.11255 2.09961 2.07071 2.11231 2.10050 2.07010 2.01909 2.13925 2.12484 2.13668 2.03812 2.10839 1.94045 1.94404 1.87790 1.93509 1.88151 1.88184 2.08056 2.10206 2.10045 2.08077 2.10156 2.10073 2.11794 2.11507 2.05017 2.11394 2.08755 2.08169 2.08622 2.08661 2.11023 1.94210 1.92578 1.94446 1.87807 1.88037 1.89075 1.94372 1.92507 1.94463 1.87694 1.88049 1.89061 2.03078 2.11440 2.13800 2.06173 2.08071 2.14075 1.94029 1.94151 1.93954 1.89093 1.85785 1.89074 3.14043 -1.05210 1.04908 -3.12570 0.01734 -3.05962 -0.92510 1.07409 1.11211 -3.03655 -1.03736 -1.00720 1.12732 3.12652 -1.03964 1.10852 3.09873 1.08242 -3.05262 -1.06240 -3.13027 -0.98212 1.00810 -1.11382 0.99066 3.08495 3.06534 -1.11337 0.98092 1.01876 3.12323 -1.06566 1.16751 -3.02581 -0.93282 -3.04248 -0.95262 1.14037 -0.96677 1.12309 -3.06710 -3.10468 1.09740 -1.02194 1.09019 -0.99092 -3.11026 -1.00421 -3.08533 1.07852 1.62960 -1.57886 -0.44899 2.62573 -2.57900 0.49572 -3.10524 1.09023 -1.01959 -0.97585 -3.06356 1.10981 1.04553 -1.04218 3.13119 3.10578 -0.00825 0.02965 -3.08437 -3.10767 0.00810 -0.03160 3.08417 -0.00643 -3.13185 3.10805 -0.01738 0.01027 3.13494 -3.10593 0.01874 0.00040 -3.13832 3.14056 0.00184 3.13822 -0.00223 -0.00184 3.14090 -2.02824 2.08725 0.02829 1.11036 -1.05733 -3.11629 -0.00066 -3.14101 -3.13943 0.00341 -1.09889 3.10085 0.99993 1.07387 -1.00958 -3.11050 3.12995 1.04651 -1.05441 1.09920 -3.10138 -1.00100 -1.07152 1.01109 3.11147 -3.12740 -1.04479 1.05559 -3.14073 -0.01574 -0.01528 3.10971 3.13882 0.01384 0.01414 -3.11084 0.00056 -3.14035 3.14105 0.00013 -3.14141 -0.00056 -0.00107 3.13978 3.14146 0.00062 -0.00082 3.14153 -2.11511 -0.00610 2.10214 1.02720 3.13621 -1.03873</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">0.000038 0.000004 0.009931 0.001414</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-4.358448e-08</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="57">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="57">1 2 3 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 16 17 17 18 18 19 19 20 20 22 22 22 23 23 23 24 24 26 26 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="57">21 25 11 14 5 6 8 9 7 27 28 10 29 30 11 31 32 33 34 35 36 37 38 12 13 39 40 17 41 18 42 15 19 16 20 22 23 43 21 44 21 45 24 46 25 47 48 49 50 51 52 53 25 26 54 55 56</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="57">1.9436 1.8265 1.4562 1.4255 1.5466 1.5855 1.5236 1.526 1.5362 1.1056 1.1031 1.5088 1.1037 1.1036 1.5413 1.1042 1.1046 1.0989 1.0991 1.1011 1.0987 1.1009 1.1008 1.4211 1.421 1.1111 1.1116 1.41 1.0969 1.4101 1.0968 1.4213 1.414 1.5309 1.4143 1.5527 1.5523 1.1047 1.4137 1.0934 1.4136 1.0933 1.4182 1.0948 1.4058 1.0944 1.1055 1.1055 1.1049 1.1054 1.1055 1.1049 1.4135 1.5139 1.1051 1.1031 1.1052</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="57">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="103">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="103">11 5 5 5 6 6 8 4 4 4 7 7 27 4 4 4 10 10 29 5 5 5 11 11 31 4 4 4 33 33 34 4 4 4 36 36 37 6 6 12 3 3 3 7 7 39 10 10 17 10 10 18 3 3 15 14 14 16 15 15 15 22 22 23 12 12 21 13 13 21 14 14 24 15 15 25 1 1 17 16 16 16 48 48 49 16 16 16 51 51 52 19 19 25 2 2 20 24 24 24 54 54 55</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="103">3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="103">14 6 8 9 8 9 9 7 27 28 27 28 28 10 29 30 29 30 30 11 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 12 13 13 7 39 40 39 40 40 17 41 41 18 42 42 15 19 19 16 20 20 22 23 43 23 43 43 21 44 44 21 45 45 24 46 46 25 47 47 17 18 18 48 49 50 49 50 50 51 52 53 52 53 53 25 26 26 20 24 24 54 55 56 55 56 56</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="103">117.837 109.0775 110.796 110.6323 109.7971 107.1279 109.3359 115.1549 105.6801 105.8917 110.5372 111.0825 108.0986 115.502 104.3707 104.2408 111.7381 111.6632 108.7407 110.0213 111.9265 112.0624 107.3314 107.3348 107.9411 109.343 109.1877 108.7842 110.1488 109.4056 109.9479 109.6414 108.8675 109.2307 109.4749 109.7837 109.8254 120.6175 120.7048 118.5696 104.7453 110.78 110.6385 111.0297 111.1249 108.5149 121.0401 120.2984 118.6431 121.0264 120.3494 118.6081 115.6873 122.5682 121.7445 122.4245 116.7745 120.8009 111.194 111.3712 107.595 110.8766 107.7997 107.82 119.2082 120.4388 120.3464 119.2205 120.4101 120.3622 121.3507 121.1829 117.4664 121.1203 119.6082 119.2715 119.5325 119.5547 120.906 111.2849 110.3365 111.4092 107.5995 107.736 108.3305 111.3627 110.3023 111.417 107.5444 107.7427 108.3244 116.3535 121.1457 122.5008 118.1271 119.2163 122.6565 111.1723 111.2409 111.1294 108.3406 106.4446 108.3312</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="103">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="142">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="142">14 14 14 11 11 6 6 6 8 8 8 9 9 9 5 5 5 8 8 8 9 9 9 5 5 5 6 6 6 9 9 9 5 5 5 6 6 6 8 8 8 4 4 4 27 27 27 28 28 28 4 4 29 29 30 30 5 5 5 31 31 31 32 32 32 6 6 13 13 6 6 12 12 10 10 41 41 10 10 42 42 3 3 19 19 3 3 15 15 14 14 14 20 20 20 14 14 16 16 15 15 15 23 23 23 43 43 43 15 15 15 22 22 22 43 43 43 12 12 44 44 13 13 45 45 14 14 46 46 15 15 47 47 19 19 26 26 19 19 19 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="142">3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 24 24 24 24 24 24 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="142">11 11 11 14 14 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 17 17 17 17 18 18 18 18 15 15 15 15 19 19 19 19 16 16 16 16 16 16 20 20 20 20 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 21 21 21 21 21 21 21 21 24 24 24 24 25 25 25 25 25 25 25 25 26 26 26 26 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="142">7 39 40 15 19 7 27 28 7 27 28 7 27 28 10 29 30 10 29 30 10 29 30 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38 11 31 32 11 31 32 11 31 32 12 13 12 13 12 13 3 39 40 3 39 40 3 39 40 17 41 17 41 18 42 18 42 21 44 21 44 21 45 21 45 16 20 16 20 24 46 24 46 22 23 43 22 23 43 25 47 25 47 48 49 50 48 49 50 48 49 50 51 52 53 51 52 53 51 52 53 1 18 1 18 1 17 1 17 25 26 25 26 2 24 2 24 2 20 2 20 54 55 56 54 55</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="142">179.9199 -60.2942 60.0943 -179.0986 0.9862 -175.3206 -53.0191 61.5256 63.7024 -173.996 -59.4514 -57.7272 64.5744 179.119 -59.5657 63.5147 177.544 62.0193 -174.9002 -60.871 -179.3497 -56.2692 57.7601 -63.8278 56.7495 176.7438 175.6219 -63.8009 56.1935 58.3619 178.9392 -61.0665 66.8854 -173.375 -53.4539 -174.3319 -54.5923 65.3288 -55.4024 64.3372 -175.7417 -177.8941 62.8662 -58.5627 62.4512 -56.7885 -178.2174 -57.5461 -176.7858 61.7853 93.3713 -90.4613 -25.7221 150.4453 -147.7642 28.4032 -177.932 62.4493 -58.4322 -55.9229 -175.5416 63.5769 59.891 -59.7277 179.3908 177.9476 -0.4725 1.6997 -176.7204 -178.0558 0.4644 -1.8112 176.7089 -0.3679 -179.4417 178.0778 -0.9959 0.5884 179.6185 -177.957 1.0732 0.0406 -179.817 179.9565 0.0989 179.8102 -0.1242 -0.0999 179.9657 -116.3641 119.4302 1.4707 63.4879 -60.7178 -178.6773 -0.0346 -179.9635 -179.8947 0.1765 -62.9773 177.652 57.2819 61.5081 -57.8627 -178.2328 179.3119 59.9412 -60.4289 62.968 -177.7025 -57.358 -61.4166 57.9129 178.2574 -179.2082 -59.8787 60.4658 -179.9503 -0.9029 -0.8757 178.1717 179.8412 0.794 0.8105 -178.2366 0.0311 -179.9314 179.9678 0.0053 -179.9867 -0.0314 -0.0576 179.8976 179.9881 0.0334 -0.0499 179.9953 -121.1404 -0.3041 120.4908 58.8994 179.7358</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="142">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="1"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Br"
                                 id="a1"
                                 x3="-6.425311"
                                 y3="-3.416998"
                                 z3="-1.666776">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="6.811611"
                                 y3="-2.511238"
                                 z3="-0.28861">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="1.884072"
                                 y3="0.624805"
                                 z3="0.120776">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-2.738954"
                                 y3="2.012146"
                                 z3="0.698353">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.731373"
                                 y3="0.867718"
                                 z3="0.865565">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-4.124934"
                                 y3="1.562694"
                                 z3="1.204367">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.304783"
                                 y3="1.256459"
                                 z3="0.487217">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.825525"
                                 y3="2.420858"
                                 z3="-0.754892">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.314552"
                                 y3="3.210499"
                                 z3="1.522425">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-4.66006"
                                 y3="0.352558"
                                 z3="0.490148">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.623669"
                                 y3="0.033347"
                                 z3="0.526834">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-4.435088"
                                 y3="-0.92974"
                                 z3="1.016333">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-5.440477"
                                 y3="0.504641"
                                 z3="-0.666496">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.002219"
                                 y3="-0.202123"
                                 z3="0.053226">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="4.174191"
                                 y3="0.486238"
                                 z3="-0.337422">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="4.151126"
                                 y3="1.971716"
                                 z3="-0.635498">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-4.961309"
                                 y3="-2.05387"
                                 z3="0.376187">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-5.967826"
                                 y3="-0.617138"
                                 z3="-1.310911">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="2.981363"
                                 y3="-1.569126"
                                 z3="0.336781">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="5.34969"
                                 y3="-0.261868"
                                 z3="-0.435875">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-5.719475"
                                 y3="-1.891863"
                                 z3="-0.789481">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="4.544821"
                                 y3="2.231495"
                                 z3="-2.094444">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="5.068929"
                                 y3="2.727053"
                                 z3="0.33301">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="4.17274"
                                 y3="-2.307506"
                                 z3="0.233317">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="5.340775"
                                 y3="-1.631418"
                                 z3="-0.154233">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="4.209359"
                                 y3="-3.765951"
                                 z3="0.523445">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-1.763786"
                                 y3="0.516189"
                                 z3="1.924041">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-2.071941"
                                 y3="0.006781"
                                 z3="0.235564">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-4.057977"
                                 y3="1.367925"
                                 z3="2.303298">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-4.838253"
                                 y3="2.417849"
                                 z3="1.099498">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="0.115326"
                                 y3="2.02917"
                                 z3="1.168306">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-0.243678"
                                 y3="1.700274"
                                 z3="-0.531521">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-1.851846"
                                 y3="2.787191"
                                 z3="-1.135776">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-3.121798"
                                 y3="1.567755"
                                 z3="-1.398277">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-3.564662"
                                 y3="3.227211"
                                 z3="-0.911928">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-1.355204"
                                 y3="3.636571"
                                 z3="1.167615">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-3.059894"
                                 y3="4.026854"
                                 z3="1.476419">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-2.174215"
                                 y3="2.947037"
                                 z3="2.587658">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="0.339253"
                                 y3="-0.748491"
                                 z3="-0.199561">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="0.730524"
                                 y3="-0.393782"
                                 z3="1.53961">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-3.868645"
                                 y3="-1.063342"
                                 z3="1.938392">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-5.662058"
                                 y3="1.495732"
                                 z3="-1.064134">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="3.104834"
                                 y3="2.349508"
                                 z3="-0.486585">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-4.788782"
                                 y3="-3.052295"
                                 z3="0.792015">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-6.579133"
                                 y3="-0.494466"
                                 z3="-2.21155">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="2.073043"
                                 y3="-2.07951"
                                 z3="0.634204">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="6.282168"
                                 y3="0.225277"
                                 z3="-0.734439">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="5.581945"
                                 y3="1.939258"
                                 z3="-2.298496">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="4.457524"
                                 y3="3.293891"
                                 z3="-2.346441">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="3.909716"
                                 y3="1.668466"
                                 z3="-2.787093">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="6.121973"
                                 y3="2.450515"
                                 z3="0.201712">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="5.002285"
                                 y3="3.809762"
                                 z3="0.180886">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="4.809063"
                                 y3="2.517922"
                                 z3="1.376545">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="4.920001"
                                 y3="-3.993041"
                                 z3="1.336909">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="3.237277"
                                 y3="-4.179691"
                                 z3="0.81533">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="4.559539"
                                 y3="-4.338307"
                                 z3="-0.352947">
                              <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 a11" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a28" order="S"/>
                           <bond atomRefs2="a5 a27" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a30" order="S"/>
                           <bond atomRefs2="a6 a29" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a32" order="S"/>
                           <bond atomRefs2="a7 a31" order="S"/>
                           <bond atomRefs2="a8 a34" order="S"/>
                           <bond atomRefs2="a8 a33" order="S"/>
                           <bond atomRefs2="a8 a35" order="S"/>
                           <bond atomRefs2="a9 a36" order="S"/>
                           <bond atomRefs2="a9 a37" order="S"/>
                           <bond atomRefs2="a9 a38" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a11 a39" order="S"/>
                           <bond atomRefs2="a11 a40" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a12 a41" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                           <bond atomRefs2="a13 a42" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a20" order="S"/>
                           <bond atomRefs2="a16 a22" order="S"/>
                           <bond atomRefs2="a16 a23" order="S"/>
                           <bond atomRefs2="a16 a43" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a17 a44" order="S"/>
                           <bond atomRefs2="a18 a21" order="S"/>
                           <bond atomRefs2="a18 a45" order="S"/>
                           <bond atomRefs2="a19 a24" order="S"/>
                           <bond atomRefs2="a19 a46" order="S"/>
                           <bond atomRefs2="a20 a25" order="S"/>
                           <bond atomRefs2="a20 a47" order="S"/>
                           <bond atomRefs2="a22 a48" order="S"/>
                           <bond atomRefs2="a22 a50" order="S"/>
                           <bond atomRefs2="a22 a49" order="S"/>
                           <bond atomRefs2="a23 a51" order="S"/>
                           <bond atomRefs2="a23 a53" order="S"/>
                           <bond atomRefs2="a23 a52" order="S"/>
                           <bond atomRefs2="a24 a26" order="S"/>
                           <bond atomRefs2="a24 a25" order="S"/>
                           <bond atomRefs2="a26 a54" order="S"/>
                           <bond atomRefs2="a26 a56" order="S"/>
                           <bond atomRefs2="a26 a55" order="S"/>
                        </bondArray>
                        <formula concise="C22H30BrClNO"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">409.5984999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C22H30BrClNO/c1-16(2)20-14-21(24)17(3)13-22(20)26-12-6-11-25(4,5)15-18-7-9-19(23)10-8-18/h7-10,13-14,16H,6,11-12,15H2,1-5H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,23,26,8,9,7,12,13,17,18,5,11,19,20,6,16,24,10,21,15,25,14,1,2,4,3/E:(1,2)(4,5)(7,8)(9,10)/CRV:7.3,8.3,9.3,10.3,13.3,14.3,17.3,18.3,19.3,20.3,21.3,22.3,25.4/rA:56BrClON4CCCCCC3CC3C3C3C3CC3C3C3C3C3CCC3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s4;s4;s6;s3s7;s10;s10;s3;s14;s15;s12;s13;s14;s15;s1s17s18;s16;s16;s19;s2s20s24;s24;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s11;s11;s12;s13;s16;s17;s18;s19;s20;s22;s22;s22;s23;s23;s23;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2081956 0.0481721 0.0413231</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <array dataType="xsd:double" dictRef="g:alphavirt" size="229">-0.18732 -0.17407 -0.13209 -0.11496 -0.10684 -0.09408 -0.09386 -0.08770 -0.08388 -0.07651 -0.05650 -0.05013 -0.04935 -0.04526 -0.04064 -0.03373 -0.03154 -0.02865 -0.02081 -0.01900 -0.01212 -0.00828 -0.00244 0.00673 0.01036 0.01512 0.02390 0.02841 0.03015 0.03074 0.04118 0.04359 0.04534 0.04808 0.05366 0.05410 0.05671 0.06543 0.06904 0.07410 0.07702 0.07789 0.08860 0.08994 0.09202 0.09959 0.10827 0.10994 0.11611 0.11783 0.11936 0.12254 0.12811 0.13255 0.13474 0.13944 0.14538 0.15066 0.15187 0.15810 0.15928 0.16127 0.16418 0.17314 0.17599 0.18059 0.18245 0.18656 0.18814 0.19153 0.19983 0.20092 0.20481 0.20826 0.21450 0.21667 0.22695 0.23028 0.23074 0.24010 0.24286 0.24964 0.25433 0.26152 0.26455 0.27342 0.27847 0.28427 0.28765 0.28940 0.29437 0.29770 0.30088 0.30753 0.31149 0.31644 0.31729 0.32218 0.32446 0.32792 0.33611 0.34215 0.34495 0.35591 0.36189 0.36694 0.37314 0.38085 0.38190 0.38792 0.39256 0.39803 0.40884 0.41222 0.41891 0.43570 0.44338 0.44805 0.45621 0.48182 0.48749 0.49151 0.50674 0.51005 0.51283 0.52023 0.54469 0.54868 0.57196 0.57890 0.59448 0.61486 0.62332 0.62769 0.64392 0.64632 0.65934 0.66854 0.68040 0.69585 0.71606 0.71866 0.74829 0.75707 0.76560 0.78197 0.79140 0.80262 0.80369 0.81198 0.83063 0.83654 0.83963 0.84639 0.86399 0.87561 0.88242 0.89214 0.89365 0.89844 0.90841 0.92683 0.93298 0.93801 0.95384 0.97924 0.98321 0.99493 1.00096 1.00341 1.01821 1.02377 1.03171 1.03647 1.04556 1.05754 1.05925 1.06560 1.07153 1.08248 1.09314 1.09967 1.11590 1.13621 1.15502 1.15831 1.17076 1.17390 1.19892 1.21592 1.22781 1.25669 1.27932 1.31780 1.32954 1.34794 1.41635 1.46540 1.73413 5.82317 5.85665 5.88177 7.69529 8.84202 22.19134 22.24168 22.33197 22.38638 22.39729 22.42038 22.43607 22.45182 22.46520 22.47437 22.51253 22.52831 22.54536 22.54983 22.56882 22.57025 22.58068 22.62825 22.65489 22.66233 22.66703 22.75684 31.29684 41.48300 217.76376</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
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                            dictRef="cc:occupation"
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                             dataType="xsd:double"
                             dictRef="g:orbitalcoeff"
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                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
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               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
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                               formalCharge="1"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
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                                 y3="-1.461529"
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                           <atom elementType="C"
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                                 y3="-0.318962"
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                                 x3="-5.806386"
                                 y3="-2.033518"
                                 z3="-0.762467">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="4.885752"
                                 y3="2.248042"
                                 z3="-2.114964">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="5.395154"
                                 y3="2.728485"
                                 z3="0.344289">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="4.111106"
                                 y3="-2.306476"
                                 z3="0.253945">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="5.336974"
                                 y3="-1.691375"
                                 z3="-0.087733">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="4.000501"
                                 y3="-3.784806"
                                 z3="0.560733">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-1.73163"
                                 y3="0.592597"
                                 z3="1.805361">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-2.088946"
                                 y3="0.124291"
                                 z3="0.117154">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-3.962713"
                                 y3="1.224275"
                                 z3="2.320164">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-4.890797"
                                 y3="2.294961"
                                 z3="1.219718">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="0.062551"
                                 y3="2.194975"
                                 z3="1.010498">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-0.309965"
                                 y3="1.799345"
                                 z3="-0.691145">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-2.115907"
                                 y3="2.989033"
                                 z3="-1.104859">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-3.286851"
                                 y3="1.645958"
                                 z3="-1.374609">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-3.860323"
                                 y3="3.239982"
                                 z3="-0.761207">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-1.574886"
                                 y3="3.736151"
                                 z3="1.145791">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-3.303452"
                                 y3="3.93391"
                                 z3="1.591711">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-2.232613"
                                 y3="2.878597"
                                 z3="2.584463">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="0.359386"
                                 y3="-0.576009"
                                 z3="-0.311865">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="0.691787"
                                 y3="-0.214115"
                                 z3="1.424057">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-3.755366"
                                 y3="-1.219437"
                                 z3="1.854601">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-5.931418"
                                 y3="1.384886"
                                 z3="-0.884421">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="3.432481"
                                 y3="2.469925"
                                 z3="-0.527874">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-4.691273"
                                 y3="-3.213421"
                                 z3="0.693651">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-6.857605"
                                 y3="-0.614327"
                                 z3="-2.041865">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="2.01358"
                                 y3="-1.919245"
                                 z3="0.55789">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="6.421307"
                                 y3="0.099872"
                                 z3="-0.63018">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="5.892295"
                                 y3="1.827896"
                                 z3="-2.295212">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="4.929954"
                                 y3="3.329697"
                                 z3="-2.339222">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="4.189808"
                                 y3="1.773107"
                                 z3="-2.829785">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="6.42305"
                                 y3="2.329877"
                                 z3="0.263453">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="5.439664"
                                 y3="3.811531"
                                 z3="0.12699">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="5.064457"
                                 y3="2.597365"
                                 z3="1.390372">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="4.648675"
                                 y3="-4.065672"
                                 z3="1.410619">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="2.962744"
                                 y3="-4.065032"
                                 z3="0.808243">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="4.329861"
                                 y3="-4.395873"
                                 z3="-0.299221">
                              <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 a11" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a27" order="S"/>
                           <bond atomRefs2="a5 a28" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a29" order="S"/>
                           <bond atomRefs2="a6 a30" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a32" order="S"/>
                           <bond atomRefs2="a7 a31" order="S"/>
                           <bond atomRefs2="a8 a35" order="S"/>
                           <bond atomRefs2="a8 a34" order="S"/>
                           <bond atomRefs2="a8 a33" order="S"/>
                           <bond atomRefs2="a9 a37" order="S"/>
                           <bond atomRefs2="a9 a38" order="S"/>
                           <bond atomRefs2="a9 a36" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a11 a40" order="S"/>
                           <bond atomRefs2="a11 a39" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a12 a41" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                           <bond atomRefs2="a13 a42" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a20" order="S"/>
                           <bond atomRefs2="a16 a22" order="S"/>
                           <bond atomRefs2="a16 a23" order="S"/>
                           <bond atomRefs2="a16 a43" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a17 a44" order="S"/>
                           <bond atomRefs2="a18 a21" order="S"/>
                           <bond atomRefs2="a18 a45" order="S"/>
                           <bond atomRefs2="a19 a24" order="S"/>
                           <bond atomRefs2="a19 a46" order="S"/>
                           <bond atomRefs2="a20 a25" order="S"/>
                           <bond atomRefs2="a20 a47" order="S"/>
                           <bond atomRefs2="a22 a49" order="S"/>
                           <bond atomRefs2="a22 a48" order="S"/>
                           <bond atomRefs2="a22 a50" order="S"/>
                           <bond atomRefs2="a23 a52" order="S"/>
                           <bond atomRefs2="a23 a51" order="S"/>
                           <bond atomRefs2="a23 a53" order="S"/>
                           <bond atomRefs2="a24 a26" order="S"/>
                           <bond atomRefs2="a24 a25" order="S"/>
                           <bond atomRefs2="a26 a56" order="S"/>
                           <bond atomRefs2="a26 a54" order="S"/>
                           <bond atomRefs2="a26 a55" order="S"/>
                        </bondArray>
                        <formula concise="C22H30BrClNO"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">409.5984999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C22H30BrClNO/c1-16(2)20-14-21(24)17(3)13-22(20)26-12-6-11-25(4,5)15-18-7-9-19(23)10-8-18/h7-10,13-14,16H,6,11-12,15H2,1-5H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,23,26,8,9,7,12,13,17,18,5,11,19,20,6,16,24,10,21,15,25,14,1,2,4,3/E:(1,2)(4,5)(7,8)(9,10)/CRV:7.3,8.3,9.3,10.3,13.3,14.3,17.3,18.3,19.3,20.3,21.3,22.3,25.4/rA:56BrClON4CCCCCC3CC3C3C3C3CC3C3C3C3C3CCC3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s4;s4;s6;s3s7;s10;s10;s3;s14;s15;s12;s13;s14;s15;s1s17s18;s16;s16;s19;s2s20s24;s24;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s11;s11;s12;s13;s16;s17;s18;s19;s20;s22;s22;s22;s23;s23;s23;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1995792 0.0463687 0.0396227</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= 312 312 313 313 313 MxSgAt= 56 MxSgA2= 56.</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">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</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">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</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">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</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">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</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">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</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">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</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">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</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">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</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">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</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">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</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= 24090 NPrTT= 118475 LenC2= 18937 LenP2D= 56051.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 5 Len= 102</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 329 RedAO= T EigKep= 3.63D-04 NBF= 329</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 329 1.00D-06 EigRej= -1.00D+00 NBFU= 329</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= 312 312 312 312 313 MxSgAt= 56 MxSgA2= 56.</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">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">-1457.58245983632</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1457.71178829239</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.129328456071</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1458.04182546024</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.330037167854</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1458.04887387959</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.007048419349</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1458.06312347798</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.014249598384</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1458.06473092338</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001607445401</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1458.06480473286</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000073809481</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1458.06481372931</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000008996450</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1458.06481425945</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000530141</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1458.06481436161</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000102156</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1458.06481438194</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000020334</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1458.06481438297</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001025</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1458.06481438312</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000157</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1458.06481438311</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000012</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">-1458.06481438</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">14</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.443636487422e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-8.061127535622e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.820993802468e+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=      347333 IEndB=      347333 NGot=   402653184 MDV=   402431062</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402431062 LenY=   402322380</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.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">-5.57422137e+00 2.97316236e+00 1.23800412e+00</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="56">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="56">35 17 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007250914 -0.015219375 -0.008622634</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.043280532 -0.024222357 -0.004292065</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011640703 0.005681194 0.001524617</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001683440 0.008330613 0.003036372</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003875807 -0.015314903 -0.000001426</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.021109524 0.000370618 0.012939585</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000707187 0.006106401 0.000060998</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001139538 0.002722788 -0.023411779</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009829597 0.017852816 0.010253615</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003633348 0.010384076 0.007642319</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004888930 0.011189929 -0.003638927</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001223287 -0.003021301 0.003638865</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003076048 0.002908134 -0.003510208</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007538442 0.007682477 -0.003168280</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003156606 -0.000948699 0.000818583</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010963352 0.005436412 0.001347799</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003681124 -0.012704450 0.007144777</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007748671 0.004220716 -0.012347985</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002757776 0.000256103 -0.000624692</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004322091 0.003895186 -0.001770947</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001309797 0.001456820 0.000731521</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000637612 0.001687497 -0.005464605</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002461994 0.003513505 0.003740084</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002417779 -0.001094817 0.000765087</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.026870993 0.017856779 0.002059694</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002501477 -0.015769487 0.002698103</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003160657 0.005864210 -0.004809284</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000449042 0.010532693 0.004099983</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006809424 0.001827617 -0.008501923</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010350825 -0.002719553 -0.002925433</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000913079 -0.006113957 -0.000641719</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000342570 -0.006300684 0.003422111</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003265127 -0.001025047 0.007149170</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001089270 0.001088782 0.007859385</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000281134 -0.001561836 0.006822617</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004594072 -0.005410727 -0.002494009</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002372946 -0.006236962 -0.003503855</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002421730 -0.005145173 -0.003730469</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005128446 -0.003328830 0.000289874</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004181095 -0.002896338 0.003072043</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001791156 -0.000187899 0.003468864</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001103305 0.003313741 -0.000917315</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010595064 -0.004547049 -0.001372992</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000632689 0.000634654 -0.000820846</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000415626 -0.000792005 0.000971214</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005701247 -0.003943337 0.002024194</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000866211 -0.000310696 -0.000059292</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005708153 -0.002151125 0.000196056</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000748379 0.006992337 -0.000714986</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004145339 -0.003088723 -0.003943734</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005398033 -0.002444561 -0.001614509</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000986427 0.006730012 -0.001739351</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001950690 -0.001087793 0.006037521</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001325067 -0.000793780 0.000906318</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005372446 0.001045677 0.000912958</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000916790 -0.001200323 -0.000991062</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.043280532</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.007356234</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">-1458.08334612112</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1458.08335151861</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005397490</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1458.08335150211</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000016502</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1458.08335153331</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000031197</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1458.08335153432</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001014</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1458.08335153472</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000398</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1458.08335153482</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000103</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">-1458.08335153</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">7</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.442689237763e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-7.983250161291e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.782681079003e+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=      347333 IEndB=      347333 NGot=   402653184 MDV=   402431062</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402431062 LenY=   402322380</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="329">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329</array>
                     <array dataType="xsd:string" dictRef="x:label" size="329">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="329">-100.757437 -18.885472 -14.281869 -10.111772 -10.105924 -10.100860 -10.097439 -10.084463 -10.073946 -10.063750 -10.050768 -10.050572 -10.047922 -10.043784 -10.043547 -10.042780 -10.022361 -9.997257 -9.987250 -9.986275 -9.979697 -9.974558 -9.959496 -9.945784 -9.945734 -9.236407 -7.062118 -7.048502 -7.048085 -1.079750 -1.061457 -0.929013 -0.881857 -0.877045 -0.869582 -0.838145 -0.834895 -0.828735 -0.817468 -0.799333 -0.797625 -0.774233 -0.754697 -0.736053 -0.716658 -0.695925 -0.690333 -0.677605 -0.675685 -0.669063 -0.634113 -0.626475 -0.624112 -0.617472 -0.605504 -0.587899 -0.580511 -0.572312 -0.564579 -0.550644 -0.543357 -0.535202 -0.531427 -0.526502 -0.516702 -0.514957 -0.512446 -0.509801 -0.505327 -0.501247 -0.493798 -0.481103 -0.474528 -0.469161 -0.457383 -0.456220 -0.455326 -0.447201 -0.444665 -0.442333 -0.442205 -0.429833 -0.419869 -0.412849 -0.403199 -0.396476 -0.395888 -0.393012 -0.386339 -0.374451 -0.366371 -0.361695 -0.356965 -0.355026 -0.346356 -0.335031 -0.327797 -0.322221 -0.291472 -0.264443 -0.194805 -0.177486 -0.146356 -0.122195 -0.112185 -0.100717 -0.095783 -0.087797 -0.083971 -0.081415 -0.070387 -0.057002 -0.050246 -0.049021 -0.044808 -0.039395 -0.035538 -0.029380 -0.022085 -0.020172 -0.014648 -0.009241 -0.003276 0.003200 0.007515 0.014879 0.021166 0.024615 0.027145 0.029890 0.036847 0.039682 0.044278 0.045931 0.052989 0.055003 0.057421 0.062531 0.064935 0.070393 0.071988 0.076412 0.083875 0.085569 0.089298 0.095712 0.100748 0.107966 0.109242 0.113391 0.115881 0.121962 0.122620 0.125657 0.131410 0.133252 0.141927 0.142235 0.148280 0.155158 0.156791 0.159348 0.160561 0.169351 0.171035 0.172536 0.179417 0.184875 0.188076 0.188624 0.190983 0.194832 0.196130 0.204238 0.212816 0.215847 0.222810 0.223719 0.225624 0.235650 0.239576 0.245354 0.249178 0.256416 0.260718 0.268986 0.271302 0.279082 0.284461 0.285113 0.288603 0.290197 0.294592 0.301977 0.306260 0.308452 0.310495 0.313638 0.314023 0.320539 0.325482 0.337810 0.341174 0.347795 0.354259 0.363052 0.371423 0.371908 0.375151 0.381847 0.386255 0.387946 0.399667 0.403761 0.408505 0.425680 0.436316 0.439046 0.445656 0.475149 0.478195 0.484283 0.491774 0.499216 0.508179 0.514379 0.536175 0.539960 0.556696 0.562232 0.587843 0.602032 0.616207 0.620379 0.641395 0.646028 0.648264 0.663818 0.675504 0.692408 0.706862 0.714949 0.745045 0.754681 0.764154 0.774963 0.790708 0.798598 0.802956 0.811729 0.824008 0.833076 0.837876 0.843046 0.865188 0.869339 0.879951 0.883851 0.891170 0.892524 0.902686 0.919974 0.921088 0.925059 0.940911 0.972898 0.979976 0.992472 0.996286 1.001338 1.014504 1.024133 1.036591 1.038542 1.043696 1.050866 1.051514 1.059945 1.068261 1.070403 1.092354 1.093842 1.109053 1.134465 1.143312 1.149276 1.163277 1.173941 1.188605 1.204382 1.220604 1.241020 1.267646 1.306768 1.321921 1.326463 1.402544 1.456887 1.714791 5.825721 5.861902 5.876851 7.455266 8.787369 22.185911 22.233764 22.328845 22.381574 22.393872 22.421478 22.429295 22.450566 22.463050 22.467992 22.510516 22.517821 22.538731 22.541036 22.556602 22.563047 22.568450 22.615895 22.640219 22.641095 22.651593 22.739927 31.302679 41.472245 217.692879</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="329">137.016863 29.116090 22.049997 15.956714 15.957298 15.955747 15.955676 15.957418 15.958700 15.955186 15.954513 15.954741 15.955667 15.954575 15.954623 15.955564 15.954918 15.955252 15.954176 15.953367 15.953217 15.958746 15.955773 15.956987 15.957236 21.398206 20.479276 20.497514 20.497570 1.771406 2.506987 1.435574 1.342994 1.441798 1.582454 1.190326 1.369248 2.142468 1.619973 1.757455 1.473560 1.540484 1.464408 1.913787 1.697197 1.438339 1.478176 1.474245 1.349252 1.454660 1.324030 1.356381 1.244135 1.292662 1.540782 1.013899 1.423101 1.142062 1.196946 1.511867 1.283165 1.140174 1.231150 1.273989 1.227691 1.208842 1.164801 1.195992 1.270427 1.299884 1.495016 1.449123 1.396342 1.011216 1.338194 1.195241 1.249692 1.103786 1.010833 1.325741 1.329860 1.022752 1.373788 1.677968 1.103115 0.986717 1.131202 1.503812 1.751431 1.594795 1.151425 1.224464 1.489856 0.759919 1.366883 0.985755 1.992591 2.360528 1.301558 1.792634 1.550210 1.393134 1.465379 1.748353 1.446828 1.705355 1.651188 1.843620 1.630890 1.536191 2.628631 1.064366 1.250285 1.240557 1.063745 0.923557 1.106205 1.094320 1.060720 0.566070 1.264370 1.016017 1.148415 1.395264 1.193423 1.438016 1.686058 1.393816 1.197734 1.359404 1.487369 1.537060 1.544208 1.238348 1.032222 1.251241 1.284350 1.363511 1.164252 1.441351 1.482647 1.317524 1.394470 1.358969 1.067044 1.221509 1.337736 1.322472 1.273294 1.045016 1.184638 1.324772 1.515781 1.058972 1.071056 1.552653 1.383585 1.714193 1.548686 1.530700 1.264980 1.285530 1.397639 1.311278 1.602462 1.289030 1.343661 1.452932 1.313611 1.401010 1.186603 1.696391 1.320778 1.498504 1.563505 1.491436 1.621881 1.593550 1.585770 1.473102 1.627724 1.572920 1.560643 1.595801 1.786158 1.415909 1.743277 1.553151 1.680199 1.559033 1.313396 2.106543 2.038489 1.935445 1.832903 1.824541 2.166226 1.841819 2.039983 1.829142 2.071780 1.590086 1.981100 2.160735 2.244526 1.560157 2.025621 1.995065 2.151025 1.928205 1.787994 1.995164 1.707094 1.750914 2.196105 2.030881 1.898775 1.723345 1.950253 2.010811 2.663720 2.615061 2.570504 2.217351 1.835893 2.323389 2.562345 1.900320 3.066000 2.394764 2.336090 2.471188 2.186217 2.361248 2.356242 3.122475 2.597648 2.234551 2.331202 2.673396 2.544449 2.656419 2.755284 2.910189 2.622801 2.761201 2.899994 2.897764 2.894174 2.929482 2.966514 2.993103 3.037303 3.011374 2.907597 2.920011 2.879113 2.834713 2.939887 3.165003 2.837140 2.892243 2.813859 2.671721 2.880180 2.713003 2.818410 2.741868 2.762991 2.594166 2.606170 2.701366 2.715841 2.776933 2.753968 2.703421 2.626044 2.612529 2.853679 2.569065 2.689667 2.832132 2.926226 3.048813 2.752284 2.866168 3.257267 2.699024 2.642631 2.947116 2.731979 2.729803 2.941214 3.042093 3.057838 3.023992 3.334880 3.896367 5.381313 16.518288 16.578512 16.513027 3.375806 34.876588 57.402983 57.408033 57.394085 57.406926 57.399973 57.398188 57.407494 57.402129 57.401652 57.408331 57.407309 57.385492 57.397777 57.394054 57.396382 57.397208 57.391190 57.383518 57.391020 57.390251 57.397554 57.386954 80.068372 105.841863 561.961831</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.442689237763D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT9185S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-11-25T10:57:28.000+01:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="329">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
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                        x3="-2.11590746"
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                        z3="-1.10485895"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-3.28685149"
                        y3="1.64595849"
                        z3="-1.37460932"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-3.86032301"
                        y3="3.23998248"
                        z3="-0.76120664"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-1.57488603"
                        y3="3.7361507"
                        z3="1.14579142"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-3.30345161"
                        y3="3.93390987"
                        z3="1.59171135"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-2.23261274"
                        y3="2.87859714"
                        z3="2.58446266"/>
                  <atom elementType="H"
                        id="a39"
                        x3="0.35938621"
                        y3="-0.57600948"
                        z3="-0.31186476"/>
                  <atom elementType="H"
                        id="a40"
                        x3="0.69178655"
                        y3="-0.21411533"
                        z3="1.4240573"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-3.75536584"
                        y3="-1.21943703"
                        z3="1.85460124"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-5.93141829"
                        y3="1.38488564"
                        z3="-0.88442074"/>
                  <atom elementType="H"
                        id="a43"
                        x3="3.43248084"
                        y3="2.46992487"
                        z3="-0.52787407"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-4.69127308"
                        y3="-3.21342125"
                        z3="0.69365126"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-6.8576049"
                        y3="-0.61432745"
                        z3="-2.04186462"/>
                  <atom elementType="H"
                        id="a46"
                        x3="2.01358016"
                        y3="-1.91924481"
                        z3="0.55789048"/>
                  <atom elementType="H"
                        id="a47"
                        x3="6.4213073"
                        y3="0.09987167"
                        z3="-0.63017985"/>
                  <atom elementType="H"
                        id="a48"
                        x3="5.89229493"
                        y3="1.82789592"
                        z3="-2.29521153"/>
                  <atom elementType="H"
                        id="a49"
                        x3="4.92995432"
                        y3="3.32969734"
                        z3="-2.33922169"/>
                  <atom elementType="H"
                        id="a50"
                        x3="4.18980839"
                        y3="1.77310686"
                        z3="-2.82978509"/>
                  <atom elementType="H"
                        id="a51"
                        x3="6.42305002"
                        y3="2.32987714"
                        z3="0.26345262"/>
                  <atom elementType="H"
                        id="a52"
                        x3="5.43966372"
                        y3="3.81153106"
                        z3="0.12699014"/>
                  <atom elementType="H"
                        id="a53"
                        x3="5.06445678"
                        y3="2.59736473"
                        z3="1.39037245"/>
                  <atom elementType="H"
                        id="a54"
                        x3="4.64867494"
                        y3="-4.06567191"
                        z3="1.41061942"/>
                  <atom elementType="H"
                        id="a55"
                        x3="2.96274445"
                        y3="-4.06503246"
                        z3="0.80824314"/>
                  <atom elementType="H"
                        id="a56"
                        x3="4.32986124"
                        y3="-4.39587274"
                        z3="-0.29922121"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a21" order="S"/>
                  <bond atomRefs2="a2 a25" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a27" order="S"/>
                  <bond atomRefs2="a5 a28" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a29" order="S"/>
                  <bond atomRefs2="a6 a30" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a32" order="S"/>
                  <bond atomRefs2="a7 a31" order="S"/>
                  <bond atomRefs2="a8 a35" order="S"/>
                  <bond atomRefs2="a8 a34" order="S"/>
                  <bond atomRefs2="a8 a33" order="S"/>
                  <bond atomRefs2="a9 a37" order="S"/>
                  <bond atomRefs2="a9 a38" order="S"/>
                  <bond atomRefs2="a9 a36" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a11 a40" order="S"/>
                  <bond atomRefs2="a11 a39" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a12 a41" order="S"/>
                  <bond atomRefs2="a13 a18" order="S"/>
                  <bond atomRefs2="a13 a42" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a19" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a20" order="S"/>
                  <bond atomRefs2="a16 a22" order="S"/>
                  <bond atomRefs2="a16 a23" order="S"/>
                  <bond atomRefs2="a16 a43" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a17 a44" order="S"/>
                  <bond atomRefs2="a18 a21" order="S"/>
                  <bond atomRefs2="a18 a45" order="S"/>
                  <bond atomRefs2="a19 a24" order="S"/>
                  <bond atomRefs2="a19 a46" order="S"/>
                  <bond atomRefs2="a20 a25" order="S"/>
                  <bond atomRefs2="a20 a47" order="S"/>
                  <bond atomRefs2="a22 a49" order="S"/>
                  <bond atomRefs2="a22 a48" order="S"/>
                  <bond atomRefs2="a22 a50" order="S"/>
                  <bond atomRefs2="a23 a52" order="S"/>
                  <bond atomRefs2="a23 a51" order="S"/>
                  <bond atomRefs2="a23 a53" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a26 a56" order="S"/>
                  <bond atomRefs2="a26 a54" order="S"/>
                  <bond atomRefs2="a26 a55" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">409.5984999999997</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C22H30BrClNO/c1-16(2)20-14-21(24)17(3)13-22(20)26-12-6-11-25(4,5)15-18-7-9-19(23)10-8-18/h7-10,13-14,16H,6,11-12,15H2,1-5H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,23,26,8,9,7,12,13,17,18,5,11,19,20,6,16,24,10,21,15,25,14,1,2,4,3/E:(1,2)(4,5)(7,8)(9,10)/CRV:7.3,8.3,9.3,10.3,13.3,14.3,17.3,18.3,19.3,20.3,21.3,22.3,25.4/rA:56BrClON4CCCCCC3CC3C3C3C3CC3C3C3C3C3CCC3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s4;s4;s6;s3s7;s10;s10;s3;s14;s15;s12;s13;s14;s15;s1s17s18;s16;s16;s19;s2s20s24;s24;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s11;s11;s12;s13;s16;s17;s18;s19;s20;s22;s22;s22;s23;s23;s23;s26;s26;s26;/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-KIMIK2079</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000214345</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">25-Nov-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">162</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C22H30BrClNO)]</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="1"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Br"
                        id="a1"
                        x3="-6.54642"
                        y3="-3.5924"
                        z3="-1.6568"/>
                  <atom elementType="Cl"
                        id="a2"
                        x3="6.85315"
                        y3="-2.70696"
                        z3="-0.16436"/>
                  <atom elementType="O"
                        id="a3"
                        x3="1.94372"
                        y3="0.79152"
                        z3="0.03887"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-2.82984"
                        y3="2.03868"
                        z3="0.69107"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.7346"
                        y3="0.94875"
                        z3="0.75865"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-4.18544"
                        y3="1.44727"
                        z3="1.26245"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.32926"
                        y3="1.40845"
                        z3="0.3418"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-3.03633"
                        y3="2.50988"
                        z3="-0.74306"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.4559"
                        y3="3.23171"
                        z3="1.56601"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-4.72318"
                        y3="0.23817"
                        z3="0.5377"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.65352"
                        y3="0.22262"
                        z3="0.40251"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-4.40405"
                        y3="-1.07332"
                        z3="0.98218"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-5.62292"
                        y3="0.3862"
                        z3="-0.5522"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.07099"
                        y3="-0.08051"
                        z3="0.00853"/>
                  <atom elementType="C"
                        id="a15"
                        x3="4.3102"
                        y3="0.52619"
                        z3="-0.33246"/>
                  <atom elementType="C"
                        id="a16"
                        x3="4.43407"
                        y3="2.01929"
                        z3="-0.64713"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-4.93616"
                        y3="-2.20901"
                        z3="0.33776"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-6.16133"
                        y3="-0.73989"
                        z3="-1.20833"/>
                  <atom elementType="C"
                        id="a19"
                        x3="2.9729"
                        y3="-1.46153"
                        z3="0.29567"/>
                  <atom elementType="C"
                        id="a20"
                        x3="5.44342"
                        y3="-0.31896"
                        z3="-0.37332"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-5.80639"
                        y3="-2.03352"
                        z3="-0.76247"/>
                  <atom elementType="C"
                        id="a22"
                        x3="4.88575"
                        y3="2.24804"
                        z3="-2.11496"/>
                  <atom elementType="C"
                        id="a23"
                        x3="5.39515"
                        y3="2.72849"
                        z3="0.34429"/>
                  <atom elementType="C"
                        id="a24"
                        x3="4.11111"
                        y3="-2.30648"
                        z3="0.25395"/>
                  <atom elementType="C"
                        id="a25"
                        x3="5.33697"
                        y3="-1.69138"
                        z3="-0.08773"/>
                  <atom elementType="C"
                        id="a26"
                        x3="4.0005"
                        y3="-3.78481"
                        z3="0.56073"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-1.73163"
                        y3="0.5926"
                        z3="1.80536"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-2.08895"
                        y3="0.12429"
                        z3="0.11715"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-3.96271"
                        y3="1.22428"
                        z3="2.32016"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-4.8908"
                        y3="2.29496"
                        z3="1.21972"/>
                  <atom elementType="H"
                        id="a31"
                        x3="0.06255"
                        y3="2.19497"
                        z3="1.0105"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-0.30997"
                        y3="1.79935"
                        z3="-0.69115"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-2.11591"
                        y3="2.98903"
                        z3="-1.10486"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-3.28685"
                        y3="1.64596"
                        z3="-1.37461"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-3.86032"
                        y3="3.23998"
                        z3="-0.76121"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-1.57489"
                        y3="3.73615"
                        z3="1.14579"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-3.30345"
                        y3="3.93391"
                        z3="1.59171"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-2.23261"
                        y3="2.8786"
                        z3="2.58446"/>
                  <atom elementType="H"
                        id="a39"
                        x3="0.35939"
                        y3="-0.57601"
                        z3="-0.31187"/>
                  <atom elementType="H"
                        id="a40"
                        x3="0.69179"
                        y3="-0.21412"
                        z3="1.42406"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-3.75537"
                        y3="-1.21944"
                        z3="1.8546"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-5.93142"
                        y3="1.38489"
                        z3="-0.88442"/>
                  <atom elementType="H"
                        id="a43"
                        x3="3.43248"
                        y3="2.46993"
                        z3="-0.52787"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-4.69127"
                        y3="-3.21342"
                        z3="0.69365"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-6.85761"
                        y3="-0.61433"
                        z3="-2.04187"/>
                  <atom elementType="H"
                        id="a46"
                        x3="2.01358"
                        y3="-1.91925"
                        z3="0.55789"/>
                  <atom elementType="H"
                        id="a47"
                        x3="6.42131"
                        y3="0.09987"
                        z3="-0.63018"/>
                  <atom elementType="H"
                        id="a48"
                        x3="5.8923"
                        y3="1.8279"
                        z3="-2.29521"/>
                  <atom elementType="H"
                        id="a49"
                        x3="4.92995"
                        y3="3.3297"
                        z3="-2.33922"/>
                  <atom elementType="H"
                        id="a50"
                        x3="4.18981"
                        y3="1.77311"
                        z3="-2.82979"/>
                  <atom elementType="H"
                        id="a51"
                        x3="6.42305"
                        y3="2.32988"
                        z3="0.26345"/>
                  <atom elementType="H"
                        id="a52"
                        x3="5.43966"
                        y3="3.81153"
                        z3="0.12699"/>
                  <atom elementType="H"
                        id="a53"
                        x3="5.06446"
                        y3="2.59737"
                        z3="1.39037"/>
                  <atom elementType="H"
                        id="a54"
                        x3="4.64867"
                        y3="-4.06567"
                        z3="1.41062"/>
                  <atom elementType="H"
                        id="a55"
                        x3="2.96274"
                        y3="-4.06503"
                        z3="0.80824"/>
                  <atom elementType="H"
                        id="a56"
                        x3="4.32986"
                        y3="-4.39587"
                        z3="-0.29922"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a21" order="S"/>
                  <bond atomRefs2="a2 a25" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a27" order="S"/>
                  <bond atomRefs2="a5 a28" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a29" order="S"/>
                  <bond atomRefs2="a6 a30" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a32" order="S"/>
                  <bond atomRefs2="a7 a31" order="S"/>
                  <bond atomRefs2="a8 a35" order="S"/>
                  <bond atomRefs2="a8 a34" order="S"/>
                  <bond atomRefs2="a8 a33" order="S"/>
                  <bond atomRefs2="a9 a37" order="S"/>
                  <bond atomRefs2="a9 a38" order="S"/>
                  <bond atomRefs2="a9 a36" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a11 a40" order="S"/>
                  <bond atomRefs2="a11 a39" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a12 a41" order="S"/>
                  <bond atomRefs2="a13 a18" order="S"/>
                  <bond atomRefs2="a13 a42" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a19" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a20" order="S"/>
                  <bond atomRefs2="a16 a22" order="S"/>
                  <bond atomRefs2="a16 a23" order="S"/>
                  <bond atomRefs2="a16 a43" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a17 a44" order="S"/>
                  <bond atomRefs2="a18 a21" order="S"/>
                  <bond atomRefs2="a18 a45" order="S"/>
                  <bond atomRefs2="a19 a24" order="S"/>
                  <bond atomRefs2="a19 a46" order="S"/>
                  <bond atomRefs2="a20 a25" order="S"/>
                  <bond atomRefs2="a20 a47" order="S"/>
                  <bond atomRefs2="a22 a49" order="S"/>
                  <bond atomRefs2="a22 a48" order="S"/>
                  <bond atomRefs2="a22 a50" order="S"/>
                  <bond atomRefs2="a23 a52" order="S"/>
                  <bond atomRefs2="a23 a51" order="S"/>
                  <bond atomRefs2="a23 a53" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a26 a56" order="S"/>
                  <bond atomRefs2="a26 a54" order="S"/>
                  <bond atomRefs2="a26 a55" order="S"/>
               </bondArray>
               <formula concise="C22H30BrClNO"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">409.5984999999997</scalar>
               </property>
               <list cmlx:templateRef="charge">
                  <list>
                     <scalar dataType="xsd:integer" dictRef="g:charge">1</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:mult">1</scalar>
                  </list>
               </list>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C22H30BrClNO/c1-16(2)20-14-21(24)17(3)13-22(20)26-12-6-11-25(4,5)15-18-7-9-19(23)10-8-18/h7-10,13-14,16H,6,11-12,15H2,1-5H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,23,26,8,9,7,12,13,17,18,5,11,19,20,6,16,24,10,21,15,25,14,1,2,4,3/E:(1,2)(4,5)(7,8)(9,10)/CRV:7.3,8.3,9.3,10.3,13.3,14.3,17.3,18.3,19.3,20.3,21.3,22.3,25.4/rA:56BrClON4CCCCCC3CC3C3C3C3CC3C3C3C3C3CCC3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s4;s4;s6;s3s7;s10;s10;s3;s14;s15;s12;s13;s14;s15;s1s17s18;s16;s16;s19;s2s20s24;s24;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s11;s11;s12;s13;s16;s17;s18;s19;s20;s22;s22;s22;s23;s23;s23;s26;s26;s26;/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-7496.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=000214345-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">000214345</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="56">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="56">79 35 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="56">78.9183361 34.9688527 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="56">3 3 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="56">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000276 0.000064 0.103523 0.022980</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.794799e-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">2299.7964382060</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">329</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">751</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">329</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">100</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">100</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">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</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">C22H30BrClNO(1+)</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="1"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Br"
                                 id="a1"
                                 x3="6.448092"
                                 y3="-2.605715"
                                 z3="0.730962">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="-7.024467"
                                 y3="-2.980306"
                                 z3="-0.222884">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-2.524673"
                                 y3="1.027404"
                                 z3="0.047926">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="2.056377"
                                 y3="2.890813"
                                 z3="-0.508241">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.079903"
                                 y3="1.712704"
                                 z3="-0.733246">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="3.439085"
                                 y3="2.559038"
                                 z3="-1.209611">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.345434"
                                 y3="1.936005"
                                 z3="-0.205407">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.277565"
                                 y3="3.133488"
                                 z3="0.979576">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.519399"
                                 y3="4.165077"
                                 z3="-1.15368">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="4.133608"
                                 y3="1.312621"
                                 z3="-0.719258">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.199792"
                                 y3="0.675349"
                                 z3="-0.443258">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.934179"
                                 y3="0.067579"
                                 z3="-1.374625">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="5.061709"
                                 y3="1.374102"
                                 z3="0.355066">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.5514"
                                 y3="0.042615"
                                 z3="-0.042195">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-4.830637"
                                 y3="0.441184"
                                 z3="0.43182">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-5.096325"
                                 y3="1.836611"
                                 z3="1.00271">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="4.611705"
                                 y3="-1.094031"
                                 z3="-0.950549">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="5.745014"
                                 y3="0.22063"
                                 z3="0.792161">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-3.321855"
                                 y3="-1.250551"
                                 z3="-0.565941">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-5.865627"
                                 y3="-0.519711"
                                 z3="0.356862">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="5.50807"
                                 y3="-1.010683"
                                 z3="0.139484">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-5.501929"
                                 y3="1.7628"
                                 z3="2.499684">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-6.171019"
                                 y3="2.591219"
                                 z3="0.174973">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-4.361773"
                                 y3="-2.211949"
                                 z3="-0.63988">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-5.62861"
                                 y3="-1.80378"
                                 z3="-0.164098">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-4.110456"
                                 y3="-3.595711"
                                 z3="-1.200105">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="1.06652"
                                 y3="1.540065"
                                 z3="-1.82525">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="1.547973"
                                 y3="0.836592"
                                 z3="-0.253513">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="3.192891"
                                 y3="2.494167"
                                 z3="-2.283516">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="4.052594"
                                 y3="3.46064"
                                 z3="-1.040323">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-0.847978"
                                 y3="2.775381"
                                 z3="-0.717461">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-0.358454"
                                 y3="2.142512"
                                 z3="0.879638">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="1.329377"
                                 y3="3.439164"
                                 z3="1.443432">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="2.646191"
                                 y3="2.208829"
                                 z3="1.445512">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="3.020165"
                                 y3="3.937296"
                                 z3="1.101147">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="0.610374"
                                 y3="4.490056"
                                 z3="-0.6290">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="2.286332"
                                 y3="4.951574"
                                 z3="-1.080731">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="1.288126"
                                 y3="3.966087"
                                 z3="-2.211368">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-0.79092"
                                 y3="-0.194465"
                                 z3="0.114326">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-1.238614"
                                 y3="0.415615"
                                 z3="-1.523433">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="3.265224"
                                 y3="-0.000719"
                                 z3="-2.241287">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="5.278335"
                                 y3="2.33054"
                                 z3="0.846197">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-4.1542"
                                 y3="2.409679"
                                 z3="0.935952">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="4.457785"
                                 y3="-2.044993"
                                 z3="-1.467697">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="6.46163"
                                 y3="0.280652"
                                 z3="1.615696">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-2.332722"
                                 y3="-1.547687"
                                 z3="-0.929106">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-6.869358"
                                 y3="-0.261818"
                                 z3="0.708537">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-6.449395"
                                 y3="1.208752"
                                 z3="2.631895">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-5.649339"
                                 y3="2.779391"
                                 z3="2.908384">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-4.727922"
                                 y3="1.254702"
                                 z3="3.102693">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-7.146511"
                                 y3="2.072647"
                                 z3="0.213597">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-6.3192"
                                 y3="3.610311"
                                 z3="0.57707">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="-5.876577"
                                 y3="2.676046"
                                 z3="-0.886607">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="-4.763699"
                                 y3="-3.799718"
                                 z3="-2.067847">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="-3.0614"
                                 y3="-3.71276"
                                 z3="-1.520274">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="-4.334029"
                                 y3="-4.375875"
                                 z3="-0.449931">
                              <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 a11" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a27" order="S"/>
                           <bond atomRefs2="a5 a28" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a29" order="S"/>
                           <bond atomRefs2="a6 a30" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a32" order="S"/>
                           <bond atomRefs2="a7 a31" order="S"/>
                           <bond atomRefs2="a8 a35" order="S"/>
                           <bond atomRefs2="a8 a34" order="S"/>
                           <bond atomRefs2="a8 a33" order="S"/>
                           <bond atomRefs2="a9 a37" order="S"/>
                           <bond atomRefs2="a9 a38" order="S"/>
                           <bond atomRefs2="a9 a36" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a11 a40" order="S"/>
                           <bond atomRefs2="a11 a39" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a12 a41" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                           <bond atomRefs2="a13 a42" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a20" order="S"/>
                           <bond atomRefs2="a16 a22" order="S"/>
                           <bond atomRefs2="a16 a23" order="S"/>
                           <bond atomRefs2="a16 a43" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a17 a44" order="S"/>
                           <bond atomRefs2="a18 a21" order="S"/>
                           <bond atomRefs2="a18 a45" order="S"/>
                           <bond atomRefs2="a19 a24" order="S"/>
                           <bond atomRefs2="a19 a46" order="S"/>
                           <bond atomRefs2="a20 a25" order="S"/>
                           <bond atomRefs2="a20 a47" order="S"/>
                           <bond atomRefs2="a22 a49" order="S"/>
                           <bond atomRefs2="a22 a48" order="S"/>
                           <bond atomRefs2="a22 a50" order="S"/>
                           <bond atomRefs2="a23 a52" order="S"/>
                           <bond atomRefs2="a23 a51" order="S"/>
                           <bond atomRefs2="a23 a53" order="S"/>
                           <bond atomRefs2="a24 a26" order="S"/>
                           <bond atomRefs2="a24 a25" order="S"/>
                           <bond atomRefs2="a26 a56" order="S"/>
                           <bond atomRefs2="a26 a54" order="S"/>
                           <bond atomRefs2="a26 a55" order="S"/>
                        </bondArray>
                        <formula concise="C22H30BrClNO"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">409.5984999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C22H30BrClNO/c1-16(2)20-14-21(24)17(3)13-22(20)26-12-6-11-25(4,5)15-18-7-9-19(23)10-8-18/h7-10,13-14,16H,6,11-12,15H2,1-5H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,23,26,8,9,7,12,13,17,18,5,11,19,20,6,16,24,10,21,15,25,14,1,2,4,3/E:(1,2)(4,5)(7,8)(9,10)/CRV:7.3,8.3,9.3,10.3,13.3,14.3,17.3,18.3,19.3,20.3,21.3,22.3,25.4/rA:56BrClON4CCCCCC3CC3C3C3C3CC3C3C3C3C3CCC3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s4;s4;s6;s3s7;s10;s10;s3;s14;s15;s12;s13;s14;s15;s1s17s18;s16;s16;s19;s2s20s24;s24;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s11;s11;s12;s13;s16;s17;s18;s19;s20;s22;s22;s22;s23;s23;s23;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1995792 0.0463687 0.0396227</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= 24090 NPrTT= 118475 LenC2= 18937 LenP2D= 56051.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 5 Len= 102</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 329 RedAO= T EigKep= 3.63D-04 NBF= 329</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 329 1.00D-06 EigRej= -1.00D+00 NBFU= 329</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= 312 312 312 312 312 MxSgAt= 56 MxSgA2= 56.</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">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">-1457.62469964945</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1457.73663255962</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.111932910170</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1458.05601896691</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.319386407296</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1458.06509560263</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.009076635714</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1458.08130925458</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.016213651955</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1458.08319634593</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001887091345</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1458.08329861947</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000102273546</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1458.08331103126</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000012411791</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1458.08331189698</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000865718</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1458.08331203729</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000140311</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1458.08331206413</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000026839</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1458.08331206546</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001327</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1458.08331206569</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000233</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1458.08331206569</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000001</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">-1458.08331207</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">14</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.442689526687e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-7.983250618141e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.782681341182e+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=      347881 IEndB=      347881 NGot=   402653184 MDV=   402430514</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402430514 LenY=   402321832</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="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    56.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     57 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=111111</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= 402652291 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= 650000000 NMat= 171 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= 171 NMatS0= 171 NMatT0= 0 NMatD0= 171 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 171 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">170 vectors produced by pass 0 Test12= 2.29D-14 1.00D-09 XBig12= 5.52D+02 1.04D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 170 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">168 vectors produced by pass 1 Test12= 2.29D-14 1.00D-09 XBig12= 1.32D+02 2.00D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">168 vectors produced by pass 2 Test12= 2.29D-14 1.00D-09 XBig12= 6.68D-01 1.01D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">168 vectors produced by pass 3 Test12= 2.29D-14 1.00D-09 XBig12= 4.05D-04 2.03D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">91 vectors produced by pass 4 Test12= 2.29D-14 1.00D-09 XBig12= 4.14D-08 1.53D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">6 vectors produced by pass 5 Test12= 2.29D-14 1.00D-09 XBig12= 1.95D-12 1.28D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 2.29D-14 1.00D-09 XBig12= 1.74D-15 2.31D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 3.91D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 774 with 171 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 278.37 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">317.165 -18.628 324.442 15.105 12.833 193.494</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">486.565 -26.130 577.123 39.232 33.541 345.116</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">PT12777.100S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-11-25T11:51:05.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="100">-100.75743 -18.88547 -14.28186 -10.11177 -10.10592 -10.10086 -10.09744 -10.08447 -10.07394 -10.06375 -10.05077 -10.05057 -10.04792 -10.04379 -10.04355 -10.04278 -10.02236 -9.99726 -9.98724 -9.98627 -9.97969 -9.97456 -9.95950 -9.94579 -9.94573 -9.23640 -7.06211 -7.04849 -7.04808 -1.07975 -1.06145 -0.92901 -0.88185 -0.87704 -0.86958 -0.83814 -0.83490 -0.82873 -0.81747 -0.79933 -0.79762 -0.77423 -0.75470 -0.73605 -0.71666 -0.69592 -0.69033 -0.67760 -0.67569 -0.66906 -0.63411 -0.62648 -0.62411 -0.61747 -0.60550 -0.58790 -0.58051 -0.57231 -0.56458 -0.55064 -0.54336 -0.53520 -0.53143 -0.52650 -0.51670 -0.51496 -0.51245 -0.50980 -0.50532 -0.50124 -0.49380 -0.48110 -0.47453 -0.46916 -0.45738 -0.45622 -0.45533 -0.44720 -0.44467 -0.44233 -0.44220 -0.42983 -0.41987 -0.41285 -0.40320 -0.39647 -0.39589 -0.39301 -0.38634 -0.37445 -0.36637 -0.36170 -0.35697 -0.35502 -0.34636 -0.33503 -0.32780 -0.32222 -0.29147 -0.26444</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="229">-0.19480 -0.17748 -0.14635 -0.12219 -0.11219 -0.10072 -0.09578 -0.08779 -0.08397 -0.08141 -0.07039 -0.05700 -0.05024 -0.04902 -0.04479 -0.03939 -0.03552 -0.02938 -0.02208 -0.02015 -0.01466 -0.00924 -0.00329 0.00320 0.00751 0.01488 0.02116 0.02461 0.02715 0.02990 0.03685 0.03968 0.04427 0.04593 0.05299 0.05500 0.05742 0.06253 0.06493 0.07039 0.07198 0.07642 0.08388 0.08557 0.08930 0.09570 0.10074 0.10797 0.10925 0.11336 0.11586 0.12197 0.12263 0.12565 0.13140 0.13326 0.14193 0.14223 0.14827 0.15516 0.15679 0.15935 0.16056 0.16933 0.17104 0.17252 0.17942 0.18485 0.18807 0.18862 0.19099 0.19482 0.19613 0.20424 0.21283 0.21584 0.22281 0.22372 0.22562 0.23563 0.23959 0.24534 0.24916 0.25642 0.26072 0.26900 0.27132 0.27907 0.28447 0.28509 0.28858 0.29020 0.29459 0.30198 0.30625 0.30845 0.31050 0.31360 0.31403 0.32053 0.32549 0.33782 0.34117 0.34780 0.35427 0.36304 0.37142 0.37190 0.37512 0.38186 0.38625 0.38793 0.39966 0.40377 0.40853 0.42568 0.43632 0.43908 0.44566 0.47515 0.47818 0.48431 0.49177 0.49921 0.50817 0.51438 0.53618 0.54002 0.55672 0.56225 0.58784 0.60205 0.61621 0.62037 0.64142 0.64604 0.64827 0.66386 0.67561 0.69241 0.70687 0.71494 0.74505 0.75468 0.76415 0.77495 0.79071 0.79861 0.80295 0.81173 0.82401 0.83308 0.83789 0.84305 0.86516 0.86935 0.87995 0.88385 0.89118 0.89253 0.90269 0.91999 0.92110 0.92506 0.94093 0.97290 0.98000 0.99247 0.99629 1.00133 1.01450 1.02414 1.03659 1.03854 1.04371 1.05086 1.05151 1.05995 1.06826 1.07040 1.09236 1.09388 1.10907 1.13445 1.14332 1.14930 1.16328 1.17394 1.18861 1.20439 1.22061 1.24099 1.26763 1.30676 1.32192 1.32648 1.40251 1.45688 1.71479 5.82574 5.86191 5.87689 7.45532 8.78740 22.18591 22.23377 22.32884 22.38158 22.39387 22.42147 22.42929 22.45057 22.46305 22.46799 22.51052 22.51782 22.53873 22.54104 22.55660 22.56305 22.56845 22.61590 22.64022 22.64110 22.65160 22.73993 31.30269 41.47225 217.69289</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="56">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="56">Br Cl O N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="56">0.109069 -0.039409 -0.280548 -0.098102 -0.326126 -0.554946 -0.447347 -0.580373 -0.561956 0.469468 -0.275608 -0.365108 -0.362128 0.153486 0.435653 -0.234531 -0.179372 -0.178402 -0.568593 -0.361890 -0.236991 -0.686802 -0.687566 0.570401 -0.364425 -0.798621 0.252710 0.282474 0.279648 0.277671 0.247804 0.243731 0.273728 0.288997 0.256828 0.277937 0.261136 0.268005 0.209975 0.204716 0.245789 0.247964 0.231932 0.273071 0.273844 0.243109 0.267226 0.220631 0.217903 0.221918 0.219646 0.218075 0.222162 0.254697 0.212567 0.254869</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">1.00000</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="26">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="26">Br Cl O N C C C C C C C C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="26">0.109069 -0.039409 -0.280548 -0.098102 0.209058 0.002374 0.044188 0.239179 0.245122 0.469468 0.139083 -0.119319 -0.114164 0.153486 0.435653 -0.002599 0.093699 0.095442 -0.325484 -0.094663 -0.236991 -0.026351 -0.027682 0.570401 -0.364425 -0.076487</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">1.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">4.49974149e+00 4.73437688e+00 -1.01607024e+00</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">3.17164704e+02 -1.86282486e+01 3.24441588e+02 1.51052289e+01 1.28331745e+01 1.93493751e+02</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-8.4771 -6.3116 0.0011 0.0015 0.0016 0.4161 5.2154 8.4667 12.2254</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="162">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="162">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="162">-5.8770 8.3473 12.0995 19.5505 34.6298 46.5417 57.2478 70.4114 82.6870 93.1062 108.8712 121.6270 123.0394 130.4848 137.4417 146.8359 179.0837 200.8892 207.3815 218.6993 220.0900 233.3531 237.4254 248.2976 260.8313 266.7100 288.3278 289.5245 301.8201 337.5322 350.5175 358.7434 382.9301 402.6185 406.8067 408.8032 415.8643 451.1724 455.5930 483.2182 485.2468 496.8160 552.8526 583.9472 619.9330 626.7998 628.7443 642.0536 701.0111 714.6073 734.8182 740.4246 753.1227 775.9349 795.7267 819.2545 839.8786 841.4771 850.8936 883.3790 885.0680 893.0382 896.6090 919.9826 948.9488 954.6341 960.1656 968.3124 972.8017 977.8161 1000.2442 1005.3964 1026.4854 1043.3075 1064.9623 1065.4135 1067.1146 1069.2667 1077.2168 1093.4949 1113.8749 1114.6166 1122.8899 1150.6364 1158.0719 1177.7776 1194.9112 1196.1168 1199.2233 1219.7382 1224.5399 1253.2956 1265.7334 1268.6529 1286.5313 1292.2821 1302.7815 1313.0367 1317.1589 1319.9162 1349.3096 1372.0076 1375.6638 1379.4034 1380.5095 1381.0299 1390.7351 1399.9342 1400.2350 1404.2955 1419.8197 1441.8552 1456.0351 1458.9813 1463.3778 1465.4659 1465.7998 1468.6879 1472.5078 1472.5744 1476.2127 1477.2211 1479.7081 1480.9861 1488.6973 1492.1795 1493.4759 1497.3557 1571.4074 1574.3283 1596.3578 1611.2329 2936.0988 2977.7395 2980.2398 2986.7675 2990.2722 3010.6656 3019.9142 3024.4986 3026.2210 3028.1951 3031.7768 3068.9382 3072.2027 3074.2017 3078.1907 3080.2185 3083.8423 3091.8881 3096.4420 3099.1373 3127.8536 3131.6429 3139.8236 3143.9043 3144.0703 3153.1887 3155.7466 3156.7433 3176.0970 3178.6960</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="162">4.5036 2.8594 7.3134 6.0921 4.7891 4.3737 3.7281 3.5657 3.0309 2.4481 3.3171 1.5288 1.7536 3.5943 3.2129 4.3467 5.1192 1.1508 4.2874 1.9657 1.7622 1.5809 2.0782 2.3248 3.3024 1.1128 4.2392 3.6303 3.3745 4.5381 3.4677 3.8486 2.4426 3.8975 2.7966 2.8708 2.5890 3.7078 2.7746 3.3985 3.5844 3.5263 3.0080 3.8833 5.0580 6.6718 5.1428 5.1754 4.1821 5.8042 3.0687 3.6607 3.7884 1.1265 3.0309 3.8826 1.4960 1.2541 1.8888 2.1559 1.6031 1.4582 2.1935 1.1802 4.0984 1.4443 1.9925 1.5812 1.9060 1.3745 4.3265 1.5091 4.5178 1.5169 1.9406 2.8459 1.3280 2.6097 3.1508 1.3821 2.7001 2.8434 1.3861 1.4333 2.0001 1.3469 1.8401 1.1205 1.5718 1.5305 2.5408 1.8600 1.3692 2.5252 1.1569 1.2696 1.2586 1.3445 1.3053 1.8834 1.3281 1.5008 4.0902 3.3735 1.2162 2.1409 1.5781 1.2344 2.9293 1.2643 1.1479 1.1521 1.0798 1.0440 1.0717 1.0635 1.0461 1.0509 1.1737 1.1898 1.2215 1.9847 1.0739 1.2120 1.0961 1.0687 1.2179 1.3389 6.8447 6.5302 6.0728 7.7128 1.0547 1.0350 1.0354 1.0367 1.1070 1.0604 1.0577 1.0561 1.0847 1.0344 1.0343 1.0973 1.1000 1.1040 1.1007 1.0993 1.0990 1.1001 1.1073 1.1062 1.0906 1.0910 1.1048 1.0924 1.1020 1.1044 1.0919 1.1048 1.0949 1.0961</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="162">0.0001 0.0001 0.0006 0.0014 0.0034 0.0056 0.0072 0.0104 0.0122 0.0125 0.0232 0.0133 0.0156 0.0361 0.0358 0.0552 0.0967 0.0274 0.1086 0.0554 0.0503 0.0507 0.0690 0.0844 0.1324 0.0466 0.2076 0.1793 0.1811 0.3046 0.2510 0.2918 0.2110 0.3722 0.2727 0.2827 0.2638 0.4447 0.3393 0.4675 0.4973 0.5128 0.5417 0.7802 1.1453 1.5444 1.1978 1.2570 1.2109 1.7463 0.9762 1.1824 1.2660 0.3996 1.1307 1.5354 0.6217 0.5232 0.8057 0.9912 0.7399 0.6852 1.0390 0.5885 2.1744 0.7755 1.0823 0.8735 1.0627 0.7743 2.5504 0.8988 2.8047 0.9728 1.2967 1.9033 0.8910 1.7580 2.1542 0.9737 1.9738 2.0813 1.0297 1.1181 1.5805 1.1008 1.5479 0.9445 1.3318 1.3416 2.2447 1.7214 1.2924 2.3945 1.1282 1.2492 1.2586 1.3657 1.3343 1.9333 1.4247 1.6645 4.5606 3.7819 1.3657 2.4057 1.7983 1.4253 3.3839 1.4690 1.3633 1.4112 1.3488 1.3094 1.3522 1.3457 1.3243 1.3356 1.4995 1.5202 1.5684 2.5517 1.3854 1.5662 1.4312 1.4020 1.6006 1.7687 9.9582 9.5360 9.1180 11.7973 5.3571 5.4073 5.4180 5.4490 5.8320 5.6628 5.6835 5.6922 5.8528 5.5885 5.6013 6.0892 6.1173 6.1473 6.1447 6.1451 6.1578 6.1964 6.2553 6.2600 6.2867 6.3039 6.4173 6.3614 6.4181 6.4694 6.4067 6.4868 6.5075 6.5254</array>
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         </module>
      </module>
   </module>
</module>
