<?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-KIMIK2034</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000065824</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">31-May-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)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="3.7839"
                        y3="-1.5821"
                        z3="0.4401"/>
                  <atom elementType="O"
                        id="a2"
                        x3="6.5270"
                        y3="-2.0301"
                        z3="0.5199"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-7.8903"
                        y3="0.5403"
                        z3="-0.6740"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-2.1681"
                        y3="0.5725"
                        z3="1.9676"/>
                  <atom elementType="N"
                        id="a5"
                        x3="5.4581"
                        y3="1.2283"
                        z3="-0.8770"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-1.6459"
                        y3="-0.5208"
                        z3="-0.0474"/>
                  <atom elementType="C" id="a7" x3="6.0445" y3="0.2735" z3="0.0538"/>
                  <atom elementType="C"
                        id="a8"
                        x3="5.9661"
                        y3="-1.1626"
                        z3="-0.4697"/>
                  <atom elementType="C"
                        id="a9"
                        x3="5.4947"
                        y3="2.5779"
                        z3="-0.3305"/>
                  <atom elementType="C"
                        id="a10"
                        x3="4.5400"
                        y3="-1.6212"
                        z3="-0.7663"/>
                  <atom elementType="C"
                        id="a11"
                        x3="5.4038"
                        y3="3.5893"
                        z3="-1.4687"/>
                  <atom elementType="C"
                        id="a12"
                        x3="4.3590"
                        y3="2.7747"
                        z3="0.6697"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.4457"
                        y3="-1.3188"
                        z3="0.3190"/>
                  <atom elementType="C"
                        id="a14"
                        x3="1.7685"
                        y3="-0.6622"
                        z3="1.3466"/>
                  <atom elementType="C"
                        id="a15"
                        x3="1.7593"
                        y3="-1.7090"
                        z3="-0.8308"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-0.2817"
                        y3="-0.7861"
                        z3="0.0744"/>
                  <atom elementType="C"
                        id="a17"
                        x3="0.4048"
                        y3="-0.3958"
                        z3="1.2243"/>
                  <atom elementType="C"
                        id="a18"
                        x3="0.3956"
                        y3="-1.4427"
                        z3="-0.9531"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-3.9110"
                        y3="0.2308"
                        z3="0.4654"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-2.4856"
                        y3="0.1210"
                        z3="0.8725"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-4.6981"
                        y3="1.2727"
                        z3="0.9562"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-4.4615"
                        y3="-0.7074"
                        z3="-0.4078"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-6.5859"
                        y3="0.4381"
                        z3="-0.2992"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-6.0354"
                        y3="1.3764"
                        z3="0.5739"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-5.7989"
                        y3="-0.6038"
                        z3="-0.7901"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-8.3885"
                        y3="-0.4529"
                        z3="-1.5691"/>
                  <atom elementType="H"
                        id="a27"
                        x3="7.0998"
                        y3="0.5161"
                        z3="0.2364"/>
                  <atom elementType="H"
                        id="a28"
                        x3="5.5565"
                        y3="0.3152"
                        z3="1.0343"/>
                  <atom elementType="H"
                        id="a29"
                        x3="6.5754"
                        y3="-1.2634"
                        z3="-1.3749"/>
                  <atom elementType="H"
                        id="a30"
                        x3="6.4509"
                        y3="2.7622"
                        z3="0.1766"/>
                  <atom elementType="H"
                        id="a31"
                        x3="5.9773"
                        y3="1.1894"
                        z3="-1.7539"/>
                  <atom elementType="H"
                        id="a32"
                        x3="4.5589"
                        y3="-2.6605"
                        z3="-1.1153"/>
                  <atom elementType="H"
                        id="a33"
                        x3="4.1186"
                        y3="-0.9844"
                        z3="-1.5534"/>
                  <atom elementType="H"
                        id="a34"
                        x3="4.4711"
                        y3="3.4765"
                        z3="-2.0332"/>
                  <atom elementType="H"
                        id="a35"
                        x3="6.2393"
                        y3="3.4745"
                        z3="-2.1684"/>
                  <atom elementType="H"
                        id="a36"
                        x3="5.4377"
                        y3="4.6131"
                        z3="-1.0803"/>
                  <atom elementType="H"
                        id="a37"
                        x3="3.3844"
                        y3="2.5632"
                        z3="0.2149"/>
                  <atom elementType="H"
                        id="a38"
                        x3="4.4661"
                        y3="2.1353"
                        z3="1.5511"/>
                  <atom elementType="H"
                        id="a39"
                        x3="4.3385"
                        y3="3.8106"
                        z3="1.0263"/>
                  <atom elementType="H"
                        id="a40"
                        x3="5.9611"
                        y3="-1.9841"
                        z3="1.3097"/>
                  <atom elementType="H"
                        id="a41"
                        x3="2.3001"
                        y3="-0.3555"
                        z3="2.2435"/>
                  <atom elementType="H"
                        id="a42"
                        x3="2.2411"
                        y3="-2.2499"
                        z3="-1.6398"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-0.0473"
                        y3="0.1161"
                        z3="2.0618"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-0.1284"
                        y3="-1.7589"
                        z3="-1.8516"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-2.0427"
                        y3="-0.8093"
                        z3="-0.9372"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-4.2867"
                        y3="2.0169"
                        z3="1.6331"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-3.8968"
                        y3="-1.5549"
                        z3="-0.7849"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-6.6433"
                        y3="2.1910"
                        z3="0.9582"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-6.1649"
                        y3="-1.3705"
                        z3="-1.4645"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-7.8726"
                        y3="-0.4197"
                        z3="-2.5347"/>
                  <atom elementType="H"
                        id="a51"
                        x3="-8.3618"
                        y3="-1.4507"
                        z3="-1.1181"/>
                  <atom elementType="H"
                        id="a52"
                        x3="-9.4404"
                        y3="-0.2169"
                        z3="-1.7606"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a2 a40" order="S"/>
                  <bond atomRefs2="a3 a26" order="S"/>
                  <bond atomRefs2="a3 a23" order="S"/>
                  <bond atomRefs2="a4 a20" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a31" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a6 a45" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a27" order="S"/>
                  <bond atomRefs2="a7 a28" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a29" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a30" order="S"/>
                  <bond atomRefs2="a10 a33" order="S"/>
                  <bond atomRefs2="a10 a32" order="S"/>
                  <bond atomRefs2="a11 a34" order="S"/>
                  <bond atomRefs2="a11 a35" order="S"/>
                  <bond atomRefs2="a11 a36" order="S"/>
                  <bond atomRefs2="a12 a37" order="S"/>
                  <bond atomRefs2="a12 a39" order="S"/>
                  <bond atomRefs2="a12 a38" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a41" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a42" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a17 a43" order="S"/>
                  <bond atomRefs2="a18 a44" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a22" order="S"/>
                  <bond atomRefs2="a21 a24" order="S"/>
                  <bond atomRefs2="a21 a46" order="S"/>
                  <bond atomRefs2="a22 a25" order="S"/>
                  <bond atomRefs2="a22 a47" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a24 a48" order="S"/>
                  <bond atomRefs2="a25 a49" order="S"/>
                  <bond atomRefs2="a26 a51" order="S"/>
                  <bond atomRefs2="a26 a50" order="S"/>
                  <bond atomRefs2="a26 a52" order="S"/>
               </bondArray>
               <formula concise="C 20 H 26 N 2 O 4"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">332.22499999999974</scalar>
               </property>
               <list cmlx:templateRef="charge">
                  <list>
                     <scalar dataType="xsd:integer" dictRef="g:charge">0</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:mult">1</scalar>
                  </list>
               </list>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C20H26N2O4/c1-14(2)21-12-17(23)13-26-19-10-6-16(7-11-19)22-20(24)15-4-8-18(25-3)9-5-15/h4-11,14,17,21-23H,12-13H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,12,26,21,22,17,18,24,25,14,15,7,10,9,19,16,8,23,13,20,5,6,2,4,3,1/E:(1,2)(4,5)(6,7)(8,9)(10,11)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,15.3,16.3,18.3,19.3,20.3,24.1/rA:52OOOO1NNCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s2s7;s5;s1s8;s9;s9;s1;s13;s13;s6;s14s16;s15s16;;s4s6s19;s19;s19;s3;s21s23;s22s23;s3;s7;s7;s8;s9;s5;s10;s10;s11;s11;s11;s12;s12;s12;s2;s14;s15;s17;s18;s6;s21;s22;s24;s25;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-27502.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=000065824.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-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=-1,14=-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=-1,14=-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">000065824</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="52">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="52">16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="52">15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="52">0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="52">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="53">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="53">1 1 2 2 3 3 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 14 14 15 15 16 16 17 18 19 19 19 21 21 22 22 23 23 24 25 26 26 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="53">10 13 8 40 23 26 20 7 9 31 16 20 45 8 27 28 10 29 11 12 30 32 33 34 35 36 37 38 39 14 15 17 41 18 42 17 18 43 44 20 21 22 24 46 25 47 24 25 48 49 50 51 52</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="53">1.4243 1.3692 1.4305 0.9727 1.361 1.4268 1.2263 1.4567 1.4565 1.0198 1.3951 1.4011 1.0161 1.5305 1.0981 1.096 1.5271 1.0958 1.5253 1.5261 1.0979 1.0965 1.0966 1.096 1.0958 1.0955 1.0961 1.0942 1.0958 1.3949 1.3948 1.3948 1.0868 1.3948 1.0859 1.395 1.3949 1.0807 1.0871 1.4865 1.395 1.3949 1.3947 1.0869 1.3948 1.086 1.3949 1.395 1.0866 1.0847 1.0953 1.0953 1.0949</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="53">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="90">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="90">10 8 23 7 7 9 16 16 20 5 5 5 8 8 27 2 2 2 7 7 10 5 5 5 11 11 12 1 1 1 8 8 32 9 9 9 34 34 35 9 9 9 37 37 38 1 1 14 13 13 17 13 13 18 6 6 17 14 14 16 15 15 16 20 20 21 4 4 6 19 19 24 19 19 25 3 3 24 21 21 23 22 22 23 3 3 3 50 50 51</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="90">1 2 3 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="90">13 40 26 9 31 31 20 45 45 8 27 28 27 28 28 7 10 29 10 29 29 11 12 30 12 30 30 8 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 14 15 15 17 41 41 18 42 42 17 18 18 16 43 43 16 44 44 21 22 22 6 19 19 24 46 46 25 47 47 24 25 25 23 48 48 23 49 49 50 51 52 51 52 52</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="90">116.6921 107.7522 117.073 110.9456 108.6321 110.1927 128.0111 113.8494 118.0964 112.0763 110.3841 111.5592 108.2638 108.5949 105.7073 108.1978 108.5663 107.316 113.331 109.8993 109.3409 109.4458 110.2859 110.5317 111.051 106.5733 108.891 108.844 107.744 112.8303 109.2909 108.897 109.182 111.5175 111.1958 110.6867 108.0096 107.7646 107.4988 111.3999 112.3187 110.434 107.9701 107.5067 106.9856 119.9903 120.0053 120.0044 119.9972 120.2215 119.7812 120.0002 122.354 117.6171 119.9999 120.0017 119.9983 119.9988 115.5646 124.4366 120.0011 119.2211 120.7764 119.9917 120.0134 119.9949 126.8525 117.7514 115.3855 120.0065 121.1286 118.8641 120.0016 122.4831 117.4759 120.0058 119.9921 120.002 119.9969 119.6823 120.3208 119.9981 116.1955 123.8045 111.5611 111.549 107.1653 112.28 106.9651 106.9648</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="90">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="121">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="121">13 13 13 10 10 40 40 40 26 26 23 23 23 9 9 9 31 31 31 7 7 7 31 31 31 20 20 45 45 16 16 45 45 5 5 5 27 27 27 28 28 28 2 2 2 7 7 7 29 29 29 5 5 5 12 12 12 30 30 30 5 5 5 11 11 11 30 30 30 1 1 15 15 1 1 14 14 13 13 41 41 13 13 42 42 6 6 18 18 6 6 17 17 21 21 22 22 20 20 22 22 20 20 21 21 19 19 46 46 19 19 47 47 3 3 25 25 3 3 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="121">1 1 1 1 1 2 2 2 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 19 19 19 19 19 19 19 19 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="121">10 10 10 13 13 8 8 8 23 23 26 26 26 7 7 7 7 7 7 9 9 9 9 9 9 16 16 16 16 20 20 20 20 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 24 24 24 24 25 25 25 25 24 24 24 24 25 25 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="121">8 32 33 14 15 7 10 29 24 25 50 51 52 8 27 28 8 27 28 11 12 30 11 12 30 17 18 17 18 4 19 4 19 2 10 29 2 10 29 2 10 29 1 32 33 1 32 33 1 32 33 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 39 17 41 17 41 18 42 18 42 16 43 16 43 16 44 16 44 14 43 14 43 15 44 15 44 4 6 4 6 24 46 24 46 25 47 25 47 23 48 23 48 23 49 23 49 21 48 21 48 22 49 22 49</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="121">149.2997 -92.2943 28.304 -149.9954 30.108 64.6397 -58.741 -176.8191 179.9993 0.1093 -63.1808 63.2844 -179.9517 177.5916 -61.6458 55.5703 -61.1364 59.6263 176.8424 157.9791 -79.5672 40.8987 37.6293 160.083 -79.4511 -0.0092 179.933 177.5311 -2.5268 0.0088 -178.7663 -177.4409 3.7839 -178.3607 -57.9098 64.754 59.6571 -179.892 -57.2282 -54.6619 65.789 -171.5472 58.8569 -58.5713 -177.765 -61.3849 -178.813 61.9932 175.6426 58.2145 -60.9793 60.4904 -60.1296 -179.5465 -61.5054 177.8746 58.4577 -179.9627 59.4172 -59.9996 -56.3963 64.8741 -175.7892 65.109 -173.6206 -54.284 -177.8423 -56.5719 62.7648 -179.8977 0.1793 -0.001 -179.9241 179.8935 1.8899 -0.0032 -178.0068 0.0042 -179.97 179.9276 -0.0465 0.0042 -179.5569 178.1009 -1.4602 179.939 -0.0893 -0.0032 179.9686 -179.9432 -0.389 -0.001 179.5532 28.1455 -152.962 -151.8863 27.0062 179.9681 0.308 -0.0001 -179.6602 -179.9721 2.3695 -0.0039 -177.6623 0.0065 -179.9059 179.6743 -0.2381 0.0014 -179.5204 177.7751 -1.7466 -179.8989 0.013 -0.0089 179.9029 179.8949 -0.6215 0.005 179.4886</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="121">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">274</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">312</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301.basis" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="ernie">
                     <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                     <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                     <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                  <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                  <module cmlx:templateRef="natoms">
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">52</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</scalar>
                     <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                     <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l302.basis" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 21736 NPrTT= 110370 LenC2= 15842 LenP2D= 47985.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 2 Len= 12</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 312 RedAO= T EigKep= 4.45D-04 NBF= 312</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312</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 14 out of a maximum of 274</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
                            size="150">0.00142 0.00399 0.00430 0.00461 0.00474 0.00541 0.00787 0.00970 0.01157 0.01338 0.01666 0.01670 0.01732 0.01786 0.01818 0.02036 0.02133 0.02143 0.02153 0.02155 0.02157 0.02157 0.02157 0.02157 0.02158 0.02158 0.02161 0.02163 0.02166 0.02168 0.02173 0.02207 0.02231 0.02372 0.04246 0.04333 0.04589 0.04661 0.04885 0.05467 0.05514 0.05558 0.05577 0.05657 0.05676 0.05803 0.05936 0.06433 0.07461 0.09037 0.09964 0.10716 0.10961 0.12034 0.12676 0.13072 0.14153 0.15836 0.15954 0.15990 0.15994 0.15996 0.15999 0.16000 0.16000 0.16000 0.16001 0.16002 0.16008 0.16012 0.16026 0.16035 0.16067 0.16175 0.16375 0.16654 0.17241 0.17823 0.20570 0.21611 0.22018 0.22180 0.22763 0.22925 0.22940 0.23144 0.23387 0.23927 0.24153 0.24295 0.24776 0.24991 0.25243 0.25622 0.26805 0.29348 0.29753 0.30005 0.30465 0.32788 0.33378 0.33525 0.33922 0.34018 0.34095 0.34111 0.34121 0.34130 0.34147 0.34152 0.34187 0.34208 0.34208 0.34234 0.34374 0.34772 0.35116 0.35164 0.35187 0.35207 0.35257 0.35315 0.35674 0.36138 0.37110 0.37605 0.38933 0.40208 0.41419 0.41781 0.42299 0.42338 0.43283 0.43712 0.44193 0.44997 0.45743 0.46074 0.46370 0.46457 0.46477 0.46491 0.46510 0.47192 0.48151 0.51356 0.52841 0.55712 0.59022 0.89683</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-5.02698046D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00116719 0.00000083</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000041 0.00000005</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="264">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 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 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</array>
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                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000035 0.000009 0.005534 0.001167</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.445648e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="53">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="53">1 1 2 2 3 3 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 14 14 15 15 16 16 17 18 19 19 19 21 21 22 22 23 23 24 25 26 26 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="53">10 13 8 40 23 26 20 7 9 31 16 20 45 8 27 28 10 29 11 12 30 32 33 34 35 36 37 38 39 14 15 17 41 18 42 17 18 43 44 20 21 22 24 46 25 47 24 25 48 49 50 51 52</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="53">1.4791 1.4055 1.4698 0.9934 1.3986 1.4663 1.2725 1.4803 1.4919 1.0299 1.4242 1.3971 1.0218 1.5484 1.1136 1.1046 1.5337 1.1061 1.5423 1.5447 1.1189 1.1075 1.1067 1.1059 1.1074 1.1042 1.1051 1.1046 1.1058 1.4155 1.4158 1.4056 1.0945 1.41 1.0932 1.4238 1.4184 1.091 1.0981 1.5038 1.4228 1.4178 1.4014 1.0945 1.4118 1.0975 1.42 1.4181 1.0939 1.0939 1.1072 1.1071 1.0995</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="53">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="90">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="90">10 8 23 7 7 9 16 16 20 5 5 5 8 8 27 2 2 2 7 7 10 5 5 5 11 11 12 1 1 1 8 8 32 9 9 9 34 34 35 9 9 9 37 37 38 1 1 14 13 13 17 13 13 18 6 6 17 14 14 16 15 15 16 20 20 21 4 4 6 19 19 24 19 19 25 3 3 24 21 21 23 22 22 23 3 3 3 50 50 51</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="90">1 2 3 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="90">13 40 26 9 31 31 20 45 45 8 27 28 27 28 28 7 10 29 10 29 29 11 12 30 12 30 30 8 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 14 15 15 17 41 41 18 42 42 17 18 18 16 43 43 16 44 44 21 22 22 6 19 19 24 46 46 25 47 47 24 25 25 23 48 48 23 49 49 50 51 52 51 52 52</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="90">118.1905 106.7962 117.8123 116.532 110.9822 110.6568 128.6074 115.0451 116.2808 110.5584 113.8014 108.8085 107.7014 108.5164 107.2896 111.0409 110.6637 104.8063 112.0386 109.4392 108.565 108.6239 110.5121 110.7399 110.8151 108.004 108.1203 105.2929 109.2907 110.4773 110.8291 109.6221 111.1722 110.0623 111.4443 110.7204 108.3434 108.3638 107.8061 109.9155 111.8498 110.5377 107.8036 108.856 107.7792 115.9706 124.2943 119.7348 120.9304 118.7408 120.3286 119.357 121.3044 119.3385 123.3088 117.6666 119.0243 119.7318 121.0435 119.2233 121.2209 118.9417 119.8374 117.281 124.2771 118.4125 123.1437 121.5015 115.3478 121.0656 117.9747 120.9582 121.2495 120.9049 117.7836 115.3429 124.6152 120.0399 119.8609 121.556 118.5829 119.3541 119.4844 121.1552 111.2339 111.2536 105.064 109.7529 109.7313 109.7038</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="90">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="120">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="120">13 13 13 10 10 40 40 40 26 26 23 23 23 9 9 9 31 31 31 7 7 7 31 31 31 20 20 45 45 16 16 45 45 5 5 5 27 27 27 28 28 28 2 2 2 7 7 7 29 29 29 5 5 5 12 12 12 30 30 30 5 5 5 11 11 11 30 30 30 1 1 15 15 1 1 14 14 13 13 41 41 13 13 42 42 6 6 18 18 6 6 17 17 21 21 22 22 20 20 22 22 20 20 21 21 19 19 46 46 19 19 47 47 3 3 25 25 3 3 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="120">1 1 1 1 1 2 2 2 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 19 19 19 19 19 19 19 19 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="120">10 10 10 13 13 8 8 8 23 23 26 26 26 7 7 7 7 7 7 9 9 9 9 9 9 16 16 16 16 20 20 20 20 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 24 24 24 24 25 25 25 25 24 24 24 24 25 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="120">8 32 33 14 15 7 10 29 24 25 50 51 52 8 27 28 8 27 28 11 12 30 11 12 30 17 18 17 18 4 19 4 19 2 10 29 2 10 29 2 10 29 1 32 33 1 32 33 1 32 33 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 39 17 41 17 41 18 42 18 42 16 43 16 43 16 44 16 44 14 43 14 43 15 44 15 44 4 6 4 6 24 46 24 46 25 47 25 47 23 48 23 48 23 49 23 49 21 48 21 48 22 49 22</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="120">-179.6359 -60.5402 62.0871 179.4783 -0.7349 78.3174 -46.7656 -163.615 -179.6976 -0.2166 -60.9035 61.7917 -179.5672 158.2561 -80.3882 39.1749 -73.8811 47.4747 167.0377 162.3306 -75.9031 43.8818 34.3091 156.0753 -84.1398 1.6643 -178.5365 178.5541 -1.6467 3.967 -176.9875 -172.8903 6.1551 169.3137 -66.3798 54.0917 44.414 168.7206 -70.8079 -71.4284 52.8781 173.3496 55.8151 -62.2494 174.6654 -68.7012 173.2343 50.1491 170.3207 52.2563 -70.829 58.2921 -61.9336 178.0769 -63.2889 176.4854 56.4959 178.455 58.2293 -61.7602 -63.0687 56.6438 176.7452 57.3963 177.1087 -62.7898 175.5816 -64.7059 55.3956 179.8777 0.0556 0.0805 -179.7416 179.9955 -0.0445 -0.2251 179.7348 0.1916 -179.3802 -179.989 0.4391 0.0997 -179.8647 -179.8611 0.1746 179.4829 -0.9374 -0.3137 179.266 -179.6382 0.3259 0.1698 -179.8661 20.0118 -159.0508 -157.9789 22.9585 -179.5525 0.0122 -1.4401 178.1245 179.1225 2.0493 1.1528 -175.9203 0.6049 -179.5732 -178.9468 0.8751 -0.0361 -179.1374 177.1254 -1.9758 -179.9456 0.2272 0.5477 -179.2795 179.7144 -1.1998 -0.8274</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="120">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="3.7839"
                                 y3="-1.5821"
                                 z3="0.4401">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="6.5270"
                                 y3="-2.0301"
                                 z3="0.5199">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-7.8903"
                                 y3="0.5403"
                                 z3="-0.6740">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-2.1681"
                                 y3="0.5725"
                                 z3="1.9676">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="5.4581"
                                 y3="1.2283"
                                 z3="-0.8770">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-1.6459"
                                 y3="-0.5208"
                                 z3="-0.0474">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a7" x3="6.0445" y3="0.2735" z3="0.0538">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="5.9661"
                                 y3="-1.1626"
                                 z3="-0.4697">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="5.4947"
                                 y3="2.5779"
                                 z3="-0.3305">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="4.5400"
                                 y3="-1.6212"
                                 z3="-0.7663">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="5.4038"
                                 y3="3.5893"
                                 z3="-1.4687">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="4.3590"
                                 y3="2.7747"
                                 z3="0.6697">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.4457"
                                 y3="-1.3188"
                                 z3="0.3190">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.7685"
                                 y3="-0.6622"
                                 z3="1.3466">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.7593"
                                 y3="-1.7090"
                                 z3="-0.8308">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-0.2817"
                                 y3="-0.7861"
                                 z3="0.0744">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="0.4048"
                                 y3="-0.3958"
                                 z3="1.2243">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="0.3956"
                                 y3="-1.4427"
                                 z3="-0.9531">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-3.9110"
                                 y3="0.2308"
                                 z3="0.4654">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-2.4856"
                                 y3="0.1210"
                                 z3="0.8725">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-4.6981"
                                 y3="1.2727"
                                 z3="0.9562">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-4.4615"
                                 y3="-0.7074"
                                 z3="-0.4078">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-6.5859"
                                 y3="0.4381"
                                 z3="-0.2992">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-6.0354"
                                 y3="1.3764"
                                 z3="0.5739">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-5.7989"
                                 y3="-0.6038"
                                 z3="-0.7901">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-8.3885"
                                 y3="-0.4529"
                                 z3="-1.5691">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="7.0998"
                                 y3="0.5161"
                                 z3="0.2364">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="5.5565"
                                 y3="0.3152"
                                 z3="1.0343">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="6.5754"
                                 y3="-1.2634"
                                 z3="-1.3749">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="6.4509"
                                 y3="2.7622"
                                 z3="0.1766">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="5.9773"
                                 y3="1.1894"
                                 z3="-1.7539">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="4.5589"
                                 y3="-2.6605"
                                 z3="-1.1153">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="4.1186"
                                 y3="-0.9844"
                                 z3="-1.5534">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="4.4711"
                                 y3="3.4765"
                                 z3="-2.0332">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="6.2393"
                                 y3="3.4745"
                                 z3="-2.1684">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="5.4377"
                                 y3="4.6131"
                                 z3="-1.0803">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="3.3844"
                                 y3="2.5632"
                                 z3="0.2149">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="4.4661"
                                 y3="2.1353"
                                 z3="1.5511">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="4.3385"
                                 y3="3.8106"
                                 z3="1.0263">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="5.9611"
                                 y3="-1.9841"
                                 z3="1.3097">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="2.3001"
                                 y3="-0.3555"
                                 z3="2.2435">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="2.2411"
                                 y3="-2.2499"
                                 z3="-1.6398">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-0.0473"
                                 y3="0.1161"
                                 z3="2.0618">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-0.1284"
                                 y3="-1.7589"
                                 z3="-1.8516">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-2.0427"
                                 y3="-0.8093"
                                 z3="-0.9372">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-4.2867"
                                 y3="2.0169"
                                 z3="1.6331">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-3.8968"
                                 y3="-1.5549"
                                 z3="-0.7849">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-6.6433"
                                 y3="2.1910"
                                 z3="0.9582">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-6.1649"
                                 y3="-1.3705"
                                 z3="-1.4645">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-7.8726"
                                 y3="-0.4197"
                                 z3="-2.5347">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-8.3618"
                                 y3="-1.4507"
                                 z3="-1.1181">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-9.4404"
                                 y3="-0.2169"
                                 z3="-1.7606">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a40" order="S"/>
                           <bond atomRefs2="a3 a26" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a4 a20" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a31" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a6 a45" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a27" order="S"/>
                           <bond atomRefs2="a7 a28" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a29" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a30" order="S"/>
                           <bond atomRefs2="a10 a33" order="S"/>
                           <bond atomRefs2="a10 a32" order="S"/>
                           <bond atomRefs2="a11 a34" order="S"/>
                           <bond atomRefs2="a11 a35" order="S"/>
                           <bond atomRefs2="a11 a36" order="S"/>
                           <bond atomRefs2="a12 a37" order="S"/>
                           <bond atomRefs2="a12 a39" order="S"/>
                           <bond atomRefs2="a12 a38" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a41" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a42" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a17 a43" order="S"/>
                           <bond atomRefs2="a18 a44" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a22" order="S"/>
                           <bond atomRefs2="a21 a24" order="S"/>
                           <bond atomRefs2="a21 a46" order="S"/>
                           <bond atomRefs2="a22 a25" order="S"/>
                           <bond atomRefs2="a22 a47" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a23 a24" order="S"/>
                           <bond atomRefs2="a24 a48" order="S"/>
                           <bond atomRefs2="a25 a49" order="S"/>
                           <bond atomRefs2="a26 a51" order="S"/>
                           <bond atomRefs2="a26 a50" order="S"/>
                           <bond atomRefs2="a26 a52" order="S"/>
                        </bondArray>
                        <formula concise="C 20 H 26 N 2 O 4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">332.22499999999974</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C20H26N2O4/c1-14(2)21-12-17(23)13-26-19-10-6-16(7-11-19)22-20(24)15-4-8-18(25-3)9-5-15/h4-11,14,17,21-23H,12-13H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,12,26,21,22,17,18,24,25,14,15,7,10,9,19,16,8,23,13,20,5,6,2,4,3,1/E:(1,2)(4,5)(6,7)(8,9)(10,11)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,15.3,16.3,18.3,19.3,20.3,24.1/rA:52OOOO1NNCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s2s7;s5;s1s8;s9;s9;s1;s13;s13;s6;s14s16;s15s16;;s4s6s19;s19;s19;s3;s21s23;s22s23;s3;s7;s7;s8;s9;s5;s10;s10;s11;s11;s11;s12;s12;s12;s2;s14;s15;s17;s18;s6;s21;s22;s24;s25;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">0.4575435 0.0581522 0.0551457</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="91">-13.97592 -9.99996 -9.97268 -9.95618 -9.95474 -9.94831 -9.94331 -9.94072 -9.91905 -9.91696 -9.91222 -9.91060 -9.91007 -9.90908 -9.90809 -9.90704 -9.90173 -9.89597 -9.89093 -9.87880 -9.86915 -1.00314 -0.98895 -0.96936 -0.93742 -0.87179 -0.83919 -0.79761 -0.77825 -0.71795 -0.71088 -0.69453 -0.69184 -0.68326 -0.66709 -0.64839 -0.62233 -0.61329 -0.58394 -0.57239 -0.57056 -0.55418 -0.53887 -0.51853 -0.51637 -0.50864 -0.49361 -0.48232 -0.46093 -0.45196 -0.44493 -0.44302 -0.43543 -0.42948 -0.41651 -0.41175 -0.40766 -0.40262 -0.39634 -0.39498 -0.39079 -0.38971 -0.38045 -0.37326 -0.36591 -0.35438 -0.35260 -0.34968 -0.34200 -0.34081 -0.33504 -0.32970 -0.32954 -0.32406 -0.32140 -0.31522 -0.30393 -0.29728 -0.28841 -0.28571 -0.28529 -0.27598 -0.26531 -0.24225 -0.23935 -0.22825 -0.21381 -0.21049 -0.19824 -0.17628 -0.17152</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="216">-0.06199 -0.04682 -0.03583 -0.01242 0.02850 0.04288 0.04972 0.05610 0.06251 0.08625 0.08782 0.09259 0.09612 0.10688 0.10728 0.10945 0.11405 0.12248 0.12295 0.12882 0.14189 0.14510 0.14546 0.14852 0.15210 0.15911 0.16312 0.16541 0.16795 0.17079 0.17353 0.17475 0.17673 0.17972 0.19003 0.19095 0.19338 0.19484 0.20045 0.20454 0.20658 0.21046 0.21854 0.22210 0.22636 0.22914 0.23329 0.24029 0.24762 0.25471 0.25610 0.26177 0.26651 0.27053 0.27940 0.28793 0.29133 0.29297 0.29599 0.29883 0.30333 0.31156 0.31335 0.31915 0.32846 0.33079 0.33274 0.33826 0.33980 0.34656 0.34937 0.35802 0.36298 0.36556 0.36774 0.37104 0.37662 0.38317 0.38438 0.38621 0.38892 0.39460 0.39839 0.40190 0.40810 0.41281 0.41551 0.42038 0.42521 0.43432 0.43703 0.44481 0.44872 0.45431 0.46145 0.46331 0.47059 0.48559 0.48701 0.49292 0.50604 0.51087 0.51519 0.52590 0.52964 0.55235 0.56012 0.56777 0.57956 0.60027 0.60207 0.61557 0.63308 0.64027 0.64566 0.65185 0.65486 0.66036 0.66553 0.67351 0.70839 0.71187 0.73082 0.73828 0.75252 0.76156 0.77341 0.78605 0.78800 0.81400 0.82246 0.83103 0.85023 0.85995 0.87129 0.87829 0.88434 0.88901 0.90994 0.91935 0.92458 0.94156 0.94743 0.95851 0.96624 0.97046 0.98079 0.98989 0.99703 1.00242 1.01099 1.02346 1.03393 1.04048 1.04379 1.05219 1.05552 1.06078 1.06752 1.07343 1.09035 1.09676 1.10368 1.11271 1.13842 1.14123 1.14442 1.14982 1.17130 1.18910 1.20037 1.20666 1.22755 1.25219 1.27393 1.29650 1.30822 1.32482 1.34774 1.35395 1.35949 1.40367 1.43747 1.47343 1.49530 1.55992 1.73278 1.73524 1.79473 1.83054 22.26697 22.32801 22.48717 22.50482 22.51711 22.53167 22.55379 22.56933 22.58294 22.58771 22.60915 22.64474 22.64924 22.65445 22.67056 22.67684 22.72158 22.72401 22.80214 22.80675 31.51833 31.52905 41.52576 41.55698 41.57259 41.58386</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="312">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="cc:occupation"
                            size="312">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V</array>
                     <array dataType="xsd:double" dictRef="cc:eigenvalues" size="312">-18.80262 -18.78567 -18.74799 -18.73272 -14.03625 -13.97592 -9.99996 -9.97268 -9.95618 -9.95474 -9.94831 -9.94331 -9.94072 -9.91905 -9.91696 -9.91222 -9.91060 -9.91007 -9.90908 -9.90809 -9.90704 -9.90173 -9.89597 -9.89093 -9.87880 -9.86915 -1.00314 -0.98895 -0.96936 -0.93742 -0.87179 -0.83919 -0.79761 -0.77825 -0.71795 -0.71088 -0.69453 -0.69184 -0.68326 -0.66709 -0.64839 -0.62233 -0.61329 -0.58394 -0.57239 -0.57056 -0.55418 -0.53887 -0.51853 -0.51637 -0.50864 -0.49361 -0.48232 -0.46093 -0.45196 -0.44493 -0.44302 -0.43543 -0.42948 -0.41651 -0.41175 -0.40766 -0.40262 -0.39634 -0.39498 -0.39079 -0.38971 -0.38045 -0.37326 -0.36591 -0.35438 -0.35260 -0.34968 -0.34200 -0.34081 -0.33504 -0.32970 -0.32954 -0.32406 -0.32140 -0.31522 -0.30393 -0.29728 -0.28841 -0.28571 -0.28529 -0.27598 -0.26531 -0.24225 -0.23935 -0.22825 -0.21381 -0.21049 -0.19824 -0.17628 -0.17152 -0.06199 -0.04682 -0.03583 -0.01242 0.02850 0.04288 0.04972 0.05610 0.06251 0.08625 0.08782 0.09259 0.09612 0.10688 0.10728 0.10945 0.11405 0.12248 0.12295 0.12882 0.14189 0.14510 0.14546 0.14852 0.15210 0.15911 0.16312 0.16541 0.16795 0.17079 0.17353 0.17475 0.17673 0.17972 0.19003 0.19095 0.19338 0.19484 0.20045 0.20454 0.20658 0.21046 0.21854 0.22210 0.22636 0.22914 0.23329 0.24029 0.24762 0.25471 0.25610 0.26177 0.26651 0.27053 0.27940 0.28793 0.29133 0.29297 0.29599 0.29883 0.30333 0.31156 0.31335 0.31915 0.32846 0.33079 0.33274 0.33826 0.33980 0.34656 0.34937 0.35802 0.36298 0.36556 0.36774 0.37104 0.37662 0.38317 0.38438 0.38621 0.38892 0.39460 0.39839 0.40190 0.40810 0.41281 0.41551 0.42038 0.42521 0.43432 0.43703 0.44481 0.44872 0.45431 0.46145 0.46331 0.47059 0.48559 0.48701 0.49292 0.50604 0.51087 0.51519 0.52590 0.52964 0.55235 0.56012 0.56777 0.57956 0.60027 0.60207 0.61557 0.63308 0.64027 0.64566 0.65185 0.65486 0.66036 0.66553 0.67351 0.70839 0.71187 0.73082 0.73828 0.75252 0.76156 0.77341 0.78605 0.78800 0.81400 0.82246 0.83103 0.85023 0.85995 0.87129 0.87829 0.88434 0.88901 0.90994 0.91935 0.92458 0.94156 0.94743 0.95851 0.96624 0.97046 0.98079 0.98989 0.99703 1.00242 1.01099 1.02346 1.03393 1.04048 1.04379 1.05219 1.05552 1.06078 1.06752 1.07343 1.09035 1.09676 1.10368 1.11271 1.13842 1.14123 1.14442 1.14982 1.17130 1.18910 1.20037 1.20666 1.22755 1.25219 1.27393 1.29650 1.30822 1.32482 1.34774 1.35395 1.35949 1.40367 1.43747 1.47343 1.49530 1.55992 1.73278 1.73524 1.79473 1.83054 22.26697 22.32801 22.48717 22.50482 22.51711 22.53167 22.55379 22.56933 22.58294 22.58771 22.60915 22.64474 22.64924 22.65445 22.67056 22.67684 22.72158 22.72401 22.80214 22.80675 31.51833 31.52905 41.52576 41.55698 41.57259 41.58386</array>
                     <matrix cols="312"
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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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                               id="mol.l202.orient"
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                                 x3="-4.852831"
                                 y3="-0.819034"
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                                 y3="0.023479"
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                           </atom>
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                                 y3="0.594403"
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                           </atom>
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                                 x3="6.535673"
                                 y3="-1.539449"
                                 z3="-1.050488">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="7.153553"
                                 y3="2.797414"
                                 z3="0.372304">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="7.322689"
                                 y3="0.921866"
                                 z3="-1.455431">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="4.139693"
                                 y3="-2.064939"
                                 z3="-1.198928">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="4.348541"
                                 y3="-0.268853"
                                 z3="-1.458333">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="6.451631"
                                 y3="3.199041"
                                 z3="-2.612449">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="8.107804"
                                 y3="3.116331"
                                 z3="-1.926637">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="7.032958"
                                 y3="4.479057"
                                 z3="-1.501022">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="4.411638"
                                 y3="2.946923"
                                 z3="-1.049691">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="4.630457"
                                 y3="2.462633"
                                 z3="0.65486">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="5.06599"
                                 y3="4.118488"
                                 z3="0.147449">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="5.259855"
                                 y3="-2.058637"
                                 z3="1.451782">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="2.014521"
                                 y3="-0.434327"
                                 z3="2.431712">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="2.110664"
                                 y3="-1.014002"
                                 z3="-1.874475">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-0.493547"
                                 y3="-0.195535"
                                 z3="2.343518">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-0.355169"
                                 y3="-0.794445"
                                 z3="-1.958139">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-2.365672"
                                 y3="-0.449275"
                                 z3="-0.896563">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-4.991217"
                                 y3="1.018902"
                                 z3="2.316565">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-4.163784"
                                 y3="-1.407037"
                                 z3="-1.187154">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-7.444243"
                                 y3="1.076687"
                                 z3="1.672121">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-6.541248"
                                 y3="-1.347849"
                                 z3="-1.824357">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-8.571989"
                                 y3="-0.282674"
                                 z3="-2.493487">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-8.864517"
                                 y3="-1.784672"
                                 z3="-1.524778">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-10.113073"
                                 y3="-0.483194"
                                 z3="-1.576143">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a40" order="S"/>
                           <bond atomRefs2="a3 a26" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a4 a20" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a31" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a45" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a27" order="S"/>
                           <bond atomRefs2="a7 a28" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a29" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a30" order="S"/>
                           <bond atomRefs2="a10 a32" order="S"/>
                           <bond atomRefs2="a10 a33" order="S"/>
                           <bond atomRefs2="a11 a35" order="S"/>
                           <bond atomRefs2="a11 a34" order="S"/>
                           <bond atomRefs2="a11 a36" order="S"/>
                           <bond atomRefs2="a12 a39" order="S"/>
                           <bond atomRefs2="a12 a37" order="S"/>
                           <bond atomRefs2="a12 a38" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a41" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a42" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a17 a43" order="S"/>
                           <bond atomRefs2="a18 a44" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a22" order="S"/>
                           <bond atomRefs2="a21 a24" order="S"/>
                           <bond atomRefs2="a21 a46" order="S"/>
                           <bond atomRefs2="a22 a25" order="S"/>
                           <bond atomRefs2="a22 a47" order="S"/>
                           <bond atomRefs2="a23 a24" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a24 a48" order="S"/>
                           <bond atomRefs2="a25 a49" order="S"/>
                           <bond atomRefs2="a26 a50" order="S"/>
                           <bond atomRefs2="a26 a51" order="S"/>
                           <bond atomRefs2="a26 a52" order="S"/>
                        </bondArray>
                        <formula concise="C 20 H 26 N 2 O 4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">332.22499999999974</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C20H26N2O4/c1-14(2)21-12-17(23)13-26-19-10-6-16(7-11-19)22-20(24)15-4-8-18(25-3)9-5-15/h4-11,14,17,21-23H,12-13H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,12,26,21,22,17,18,24,25,14,15,7,10,9,19,16,8,23,13,20,5,6,2,4,3,1/E:(1,2)(4,5)(6,7)(8,9)(10,11)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,15.3,16.3,18.3,19.3,20.3,24.1/rA:52OOOO1NNCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s2s7;s5;s1s8;s9;s9;s1;s13;s13;s6;s14s16;s15s16;;s4s6s19;s19;s19;s3;s21s23;s22s23;s3;s7;s7;s8;s9;s5;s10;s10;s11;s11;s11;s12;s12;s12;s2;s14;s15;s17;s18;s6;s21;s22;s24;s25;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">0.5128676 0.0490613 0.0479007</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= 288 288 288 288 289 MxSgAt= 52 MxSgA2= 52.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 21736 NPrTT= 110370 LenC2= 15081 LenP2D= 45704.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 2 Len= 12</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 312 RedAO= T EigKep= 5.17D-04 NBF= 312</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312</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= 284 285 285 285 285 MxSgAt= 52 MxSgA2= 52.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1186.04568153761</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1186.07498527368</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.029303736078</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1186.36717405432</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.292188780640</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1184.52331199183</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.843862062494</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1186.32937505726</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.806063065432</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1186.53305194490</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.203676887635</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1186.54511831730</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.012066372402</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1186.54795361904</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002835301739</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1186.54859550259</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000641883548</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1186.54862676208</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000031259498</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1186.54877197745</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000145215367</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1186.54877694311</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004965664</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1186.54877466362</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000002279495</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1186.54877978999</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005126374</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1186.54878006667</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000276674</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1186.54878007375</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000007086</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1186.54878007379</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000039</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1186.54878007397</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000173</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1186.54878007397</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000005</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">-1186.54878007</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">19</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.182570681281e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-7.129805681084e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.580131417777e+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=      314430 IEndB=      314430 NGot=   939524096 MDV=   939323963</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939323963 LenY=   939226178</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">-8.73518337e-01 -1.50269010e-01 -2.13332879e+00</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="52">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="52">8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.015070560 0.007923572 0.027443931</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.027273250 -0.017901623 0.000879970</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.023033268 0.022740963 0.008790806</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.031153930 0.022488672 0.053711539</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006254683 -0.007611244 -0.001482641</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012546531 0.003153089 -0.002750995</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001661771 -0.007622397 -0.002713829</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012002212 0.006729967 0.003829281</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010957920 0.013973032 -0.005613878</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.015100810 -0.003911449 -0.024204805</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001992673 0.004991602 -0.002073619</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003215070 0.005008787 0.004876163</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005339586 -0.001349878 -0.004304106</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003028820 0.000246280 0.006023098</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009817240 -0.005710441 -0.013323283</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008107708 0.005919502 0.009299939</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.018859127 0.003193407 0.019318534</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001233019 -0.004056634 -0.007319490</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.020260194 -0.010067339 -0.011522990</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.023672645 -0.016834652 -0.040005623</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008225752 0.009356165 0.004826640</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008946825 -0.002159029 -0.005193472</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004803778 -0.010574316 -0.006632032</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002036053 0.013412327 0.009470819</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.014366527 -0.016449601 -0.006399382</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.018514853 -0.004075656 -0.009242159</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012907156 -0.001706540 0.004287805</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007418137 0.001149464 0.002560319</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003503364 -0.003852901 -0.004874896</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011654772 0.002332280 0.008683167</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003212394 0.000383128 -0.010677916</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003550930 -0.007137094 -0.005534837</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005238723 0.005514934 -0.001555020</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005591100 -0.002019085 -0.002426744</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005942915 -0.000727788 -0.005208842</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000396982 0.005580307 0.001934924</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003344717 -0.002795372 -0.004204105</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000359054 -0.004802679 0.005109753</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000802008 0.006633025 0.002952316</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009923112 -0.001516622 0.013528605</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004031558 0.001011895 0.003408783</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004905846 -0.001895625 -0.002422850</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011258419 0.002836141 -0.000200151</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004212935 -0.001721440 -0.005430656</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006579834 0.002300789 -0.002361022</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005154119 0.000574731 0.003397946</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004908578 -0.004864425 -0.000501367</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005016801 0.003010573 0.000241599</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006304970 -0.001554191 -0.002667584</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005908624 -0.003770282 -0.005775394</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003836690 -0.008179221 0.000343787</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004335007 0.004402896 0.001703968</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.053711539</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.010633454</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">-1186.58352586168</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1186.58354003282</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000014171131</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1186.58354001391</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000018902</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1186.58354008701</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000073100</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1186.58354009559</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000008572</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1186.58354009825</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002668</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1186.58354009839</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000140</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1186.58354009839</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000006</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">-1186.58354010</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">8</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.180746173414e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.986897565945e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.509831655074e+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=      314430 IEndB=      314430 NGot=   939524096 MDV=   939323963</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939323963 LenY=   939226178</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="312">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="312">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="312">-18.805681 -18.794385 -18.750058 -18.732983 -14.042418 -13.979049 -10.004876 -9.979001 -9.964092 -9.961483 -9.952036 -9.950941 -9.949831 -9.928010 -9.927969 -9.922866 -9.921466 -9.915186 -9.914429 -9.913355 -9.912918 -9.911640 -9.904096 -9.901159 -9.885454 -9.875952 -0.981721 -0.969826 -0.946678 -0.918926 -0.862039 -0.820325 -0.789945 -0.773220 -0.713975 -0.706163 -0.691803 -0.688133 -0.680527 -0.664075 -0.644769 -0.618079 -0.609017 -0.582377 -0.569489 -0.566876 -0.547643 -0.534750 -0.514046 -0.513488 -0.502595 -0.488417 -0.477324 -0.458203 -0.444967 -0.438443 -0.433098 -0.424298 -0.424135 -0.414092 -0.410570 -0.405571 -0.400202 -0.393342 -0.392464 -0.386947 -0.381880 -0.380152 -0.376300 -0.362657 -0.356591 -0.352615 -0.347328 -0.341003 -0.338892 -0.332670 -0.331362 -0.323288 -0.321013 -0.319953 -0.314654 -0.299643 -0.297245 -0.290809 -0.287829 -0.286988 -0.281166 -0.269186 -0.244260 -0.239221 -0.229705 -0.214891 -0.209643 -0.201093 -0.179311 -0.169157 -0.072750 -0.050238 -0.041091 -0.020416 0.019644 0.030578 0.032834 0.049676 0.061023 0.080909 0.082997 0.089458 0.093062 0.099292 0.102592 0.104381 0.105905 0.110910 0.114275 0.120728 0.133796 0.135949 0.137323 0.144166 0.146524 0.149380 0.151860 0.157232 0.158560 0.161155 0.164122 0.166767 0.170755 0.173122 0.178504 0.180602 0.183339 0.187554 0.188575 0.192697 0.199977 0.203818 0.208688 0.215519 0.218394 0.221487 0.222876 0.226890 0.229968 0.247000 0.252430 0.255575 0.260849 0.265080 0.275275 0.278964 0.284892 0.286561 0.288949 0.289261 0.294968 0.298222 0.305972 0.308947 0.323063 0.326216 0.326929 0.331209 0.332832 0.336231 0.338450 0.345081 0.351518 0.357388 0.357936 0.364362 0.367272 0.370629 0.377652 0.381721 0.385233 0.387424 0.390883 0.395497 0.404255 0.405410 0.408805 0.409935 0.417033 0.417785 0.422772 0.424574 0.431875 0.440385 0.440652 0.444834 0.449431 0.461971 0.469542 0.472039 0.483236 0.494732 0.502396 0.505277 0.509783 0.517510 0.534621 0.535766 0.557744 0.578509 0.596138 0.601881 0.609943 0.620781 0.632508 0.637889 0.644445 0.647146 0.649139 0.661187 0.692099 0.698694 0.721021 0.727027 0.749343 0.757078 0.763481 0.771847 0.784798 0.808592 0.811166 0.831107 0.847484 0.854229 0.857469 0.872988 0.879027 0.884440 0.903379 0.909940 0.923252 0.927829 0.941409 0.949944 0.953173 0.964645 0.968715 0.982365 0.992828 0.994226 1.002828 1.012608 1.027752 1.034711 1.038529 1.041224 1.050336 1.053557 1.056549 1.067425 1.077630 1.090514 1.094882 1.101504 1.126994 1.128204 1.131739 1.151383 1.163516 1.170987 1.192042 1.207149 1.230784 1.239800 1.261364 1.274562 1.284218 1.321042 1.337176 1.345426 1.360297 1.377665 1.422973 1.461846 1.486824 1.527997 1.724131 1.725223 1.766999 1.826996 22.257167 22.315377 22.481782 22.494178 22.501840 22.514770 22.541459 22.561406 22.574678 22.575790 22.601606 22.626708 22.632781 22.643732 22.655096 22.659443 22.705531 22.711137 22.770894 22.776756 31.509906 31.512055 41.520959 41.543547 41.567720 41.572503</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="312">29.116400 29.116235 29.118534 29.117392 22.044500 22.049323 15.956968 15.957141 15.956840 15.958273 15.956853 15.958921 15.957639 15.954698 15.961406 15.953678 15.954514 15.954563 15.954476 15.957786 15.954331 15.954681 15.954236 15.954522 15.956626 15.956748 2.543057 2.497070 2.422565 2.540474 2.118822 1.735642 1.550548 1.604554 1.645916 1.631523 1.626463 1.603451 1.641901 1.698430 1.718825 1.401640 1.567207 1.740007 1.461985 1.480991 1.614691 1.639639 1.519571 1.427214 1.216849 1.364262 1.633205 1.646976 1.400174 1.431069 1.195899 1.251431 1.184739 1.302551 1.302704 1.411048 1.258322 1.263603 1.270592 1.274430 1.301391 1.306829 1.313565 1.821943 1.586672 1.323338 1.221299 1.118321 1.800139 1.132849 1.232824 1.318337 1.640010 1.609883 1.369190 1.472343 1.267948 2.030164 1.435743 1.765968 1.671643 2.016711 1.710197 1.323164 1.154288 2.264454 1.942997 2.235913 1.766497 1.691139 1.816552 1.397740 1.377993 1.719887 2.012330 1.874749 1.923913 1.475098 1.300605 1.189981 1.402795 1.383863 1.307750 1.746656 1.276932 1.398741 1.342610 1.540800 1.342598 1.406626 1.262076 1.420728 1.435508 1.535099 1.424568 1.460874 1.582696 1.484460 1.197461 1.378964 1.939433 1.430004 1.090581 1.636445 1.656341 1.296600 1.404966 1.184549 1.464667 1.450317 1.077534 1.593637 1.445254 1.573001 1.497826 1.253737 1.252066 1.595753 1.679035 1.653311 1.488991 1.350096 1.352572 1.475962 1.791811 1.559280 1.465107 1.733010 1.497959 1.553616 1.846121 1.661602 1.621952 1.529220 1.401701 1.442234 1.395098 1.538959 1.440301 1.603446 1.525402 1.653591 1.782159 1.657960 1.673793 2.131033 1.502256 2.027663 1.914534 1.935871 1.943030 1.717214 1.826770 1.725251 1.933307 1.824491 1.761237 1.592054 1.973540 1.790219 2.172832 2.179261 2.340887 2.132388 2.101863 2.141896 2.302267 2.134229 1.809580 2.195484 2.129883 1.773181 2.174044 1.712299 2.268243 1.872172 2.496228 2.146657 2.224888 2.115549 2.239000 2.292001 3.353559 2.792013 2.513541 2.550546 2.319097 2.172106 2.335779 2.128484 2.416963 2.161159 2.431175 2.424774 2.487951 2.379154 2.562389 2.549887 2.591452 2.600608 2.667096 2.974669 2.850780 2.718641 2.624394 2.820874 2.860029 2.884071 2.664437 2.838527 2.705922 2.875016 2.959540 2.772720 2.945403 3.025294 2.873708 2.894273 2.832271 2.952379 2.754995 2.844498 2.828959 2.717015 2.856238 2.881943 2.950465 2.817362 2.838650 2.740613 2.772794 2.764562 2.683303 2.781920 2.702067 2.735539 2.747471 2.684436 2.851529 2.735315 2.595250 2.756364 2.798189 2.638204 2.656607 2.725382 2.743322 2.795763 2.762449 2.827182 3.054491 2.965125 3.757844 2.965731 3.217367 3.678416 4.842973 5.077798 5.382565 5.415919 57.410250 57.408474 57.411370 57.409227 57.391308 57.413108 57.407896 57.406591 57.403168 57.406153 57.399563 57.392091 57.387603 57.385216 57.378949 57.390156 57.398268 57.397982 57.381975 57.382839 80.072000 80.072685 105.849013 105.841829 105.843738 105.841385</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.180746173414D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT8741.800S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-05-31T08:34:46.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="312">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
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                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a41" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a42" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a17 a43" order="S"/>
                  <bond atomRefs2="a18 a44" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a22" order="S"/>
                  <bond atomRefs2="a21 a24" order="S"/>
                  <bond atomRefs2="a21 a46" order="S"/>
                  <bond atomRefs2="a22 a25" order="S"/>
                  <bond atomRefs2="a22 a47" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a24 a48" order="S"/>
                  <bond atomRefs2="a25 a49" order="S"/>
                  <bond atomRefs2="a26 a50" order="S"/>
                  <bond atomRefs2="a26 a51" order="S"/>
                  <bond atomRefs2="a26 a52" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">332.22499999999974</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C20H26N2O4/c1-14(2)21-12-17(23)13-26-19-10-6-16(7-11-19)22-20(24)15-4-8-18(25-3)9-5-15/h4-11,14,17,21-23H,12-13H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,12,26,21,22,17,18,24,25,14,15,7,10,9,19,16,8,23,13,20,5,6,2,4,3,1/E:(1,2)(4,5)(6,7)(8,9)(10,11)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,15.3,16.3,18.3,19.3,20.3,24.1/rA:52OOOO1NNCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s2s7;s5;s1s8;s9;s9;s1;s13;s13;s6;s14s16;s15s16;;s4s6s19;s19;s19;s3;s21s23;s22s23;s3;s7;s7;s8;s9;s5;s10;s10;s11;s11;s11;s12;s12;s12;s2;s14;s15;s17;s18;s6;s21;s22;s24;s25;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-KIMIK2033</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000065824</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">31-May-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">150</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C20H26N2O4)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="3.61897"
                        y3="-0.8527"
                        z3="0.46121"/>
                  <atom elementType="O"
                        id="a2"
                        x3="6.01514"
                        y3="-2.20007"
                        z3="0.82224"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-8.51805"
                        y3="-0.01971"
                        z3="-0.37694"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-2.65645"
                        y3="0.11292"
                        z3="2.26412"/>
                  <atom elementType="N"
                        id="a5"
                        x3="6.51191"
                        y3="1.14613"
                        z3="-0.86125"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-2.01254"
                        y3="-0.37798"
                        z3="0.05964"/>
                  <atom elementType="C"
                        id="a7"
                        x3="6.40242"
                        y3="0.19446"
                        z3="0.26728"/>
                  <atom elementType="C"
                        id="a8"
                        x3="5.88925"
                        y3="-1.1798"
                        z3="-0.22819"/>
                  <atom elementType="C"
                        id="a9"
                        x3="6.49967"
                        y3="2.59683"
                        z3="-0.51324"/>
                  <atom elementType="C"
                        id="a10"
                        x3="4.44525"
                        y3="-1.10466"
                        z3="-0.73941"/>
                  <atom elementType="C"
                        id="a11"
                        x3="7.05837"
                        y3="3.39488"
                        z3="-1.70887"/>
                  <atom elementType="C"
                        id="a12"
                        x3="5.0668"
                        y3="3.05826"
                        z3="-0.16676"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.22737"
                        y3="-0.74213"
                        z3="0.29824"/>
                  <atom elementType="C"
                        id="a14"
                        x3="1.48127"
                        y3="-0.51249"
                        z3="1.47906"/>
                  <atom elementType="C"
                        id="a15"
                        x3="1.55954"
                        y3="-0.84134"
                        z3="-0.94626"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-0.59843"
                        y3="-0.48664"
                        z3="0.1898"/>
                  <atom elementType="C"
                        id="a17"
                        x3="0.08235"
                        y3="-0.38252"
                        z3="1.43596"/>
                  <atom elementType="C"
                        id="a18"
                        x3="0.15599"
                        y3="-0.71413"
                        z3="-0.98963"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-4.39453"
                        y3="-0.14576"
                        z3="0.59302"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-2.96297"
                        y3="-0.12995"
                        z3="1.0532"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-5.34827"
                        y3="0.52806"
                        z3="1.4058"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-4.85283"
                        y3="-0.81903"
                        z3="-0.56753"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-7.1464"
                        y3="-0.10838"
                        z3="-0.11847"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-6.70522"
                        y3="0.55526"
                        z3="1.0568"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-6.21712"
                        y3="-0.8068"
                        z3="-0.93064"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-9.03352"
                        y3="-0.69166"
                        z3="-1.57396"/>
                  <atom elementType="H"
                        id="a27"
                        x3="7.36209"
                        y3="0.02348"
                        z3="0.8057"/>
                  <atom elementType="H"
                        id="a28"
                        x3="5.68073"
                        y3="0.5944"
                        z3="1.00164"/>
                  <atom elementType="H"
                        id="a29"
                        x3="6.53567"
                        y3="-1.53945"
                        z3="-1.05049"/>
                  <atom elementType="H"
                        id="a30"
                        x3="7.15355"
                        y3="2.79741"
                        z3="0.3723"/>
                  <atom elementType="H"
                        id="a31"
                        x3="7.32269"
                        y3="0.92187"
                        z3="-1.45543"/>
                  <atom elementType="H"
                        id="a32"
                        x3="4.13969"
                        y3="-2.06494"
                        z3="-1.19893"/>
                  <atom elementType="H"
                        id="a33"
                        x3="4.34854"
                        y3="-0.26885"
                        z3="-1.45833"/>
                  <atom elementType="H"
                        id="a34"
                        x3="6.45163"
                        y3="3.19904"
                        z3="-2.61245"/>
                  <atom elementType="H"
                        id="a35"
                        x3="8.1078"
                        y3="3.11633"
                        z3="-1.92664"/>
                  <atom elementType="H"
                        id="a36"
                        x3="7.03296"
                        y3="4.47906"
                        z3="-1.50102"/>
                  <atom elementType="H"
                        id="a37"
                        x3="4.41164"
                        y3="2.94692"
                        z3="-1.04969"/>
                  <atom elementType="H"
                        id="a38"
                        x3="4.63046"
                        y3="2.46263"
                        z3="0.65486"/>
                  <atom elementType="H"
                        id="a39"
                        x3="5.06599"
                        y3="4.11849"
                        z3="0.14745"/>
                  <atom elementType="H"
                        id="a40"
                        x3="5.25985"
                        y3="-2.05864"
                        z3="1.45178"/>
                  <atom elementType="H"
                        id="a41"
                        x3="2.01452"
                        y3="-0.43433"
                        z3="2.43171"/>
                  <atom elementType="H"
                        id="a42"
                        x3="2.11066"
                        y3="-1.0140"
                        z3="-1.87448"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-0.49355"
                        y3="-0.19554"
                        z3="2.34352"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-0.35517"
                        y3="-0.79445"
                        z3="-1.95814"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-2.36567"
                        y3="-0.44928"
                        z3="-0.89656"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-4.99122"
                        y3="1.0189"
                        z3="2.31657"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-4.16378"
                        y3="-1.40704"
                        z3="-1.18715"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-7.44424"
                        y3="1.07669"
                        z3="1.67212"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-6.54125"
                        y3="-1.34785"
                        z3="-1.82436"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-8.57199"
                        y3="-0.28267"
                        z3="-2.49349"/>
                  <atom elementType="H"
                        id="a51"
                        x3="-8.86452"
                        y3="-1.78467"
                        z3="-1.52478"/>
                  <atom elementType="H"
                        id="a52"
                        x3="-10.11307"
                        y3="-0.48319"
                        z3="-1.57614"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a2 a40" order="S"/>
                  <bond atomRefs2="a3 a26" order="S"/>
                  <bond atomRefs2="a3 a23" order="S"/>
                  <bond atomRefs2="a4 a20" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a31" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a6 a45" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a27" order="S"/>
                  <bond atomRefs2="a7 a28" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a29" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a30" order="S"/>
                  <bond atomRefs2="a10 a32" order="S"/>
                  <bond atomRefs2="a10 a33" order="S"/>
                  <bond atomRefs2="a11 a35" order="S"/>
                  <bond atomRefs2="a11 a34" order="S"/>
                  <bond atomRefs2="a11 a36" order="S"/>
                  <bond atomRefs2="a12 a39" order="S"/>
                  <bond atomRefs2="a12 a37" order="S"/>
                  <bond atomRefs2="a12 a38" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a41" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a42" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a17 a43" order="S"/>
                  <bond atomRefs2="a18 a44" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a22" order="S"/>
                  <bond atomRefs2="a21 a24" order="S"/>
                  <bond atomRefs2="a21 a46" order="S"/>
                  <bond atomRefs2="a22 a25" order="S"/>
                  <bond atomRefs2="a22 a47" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a24 a48" order="S"/>
                  <bond atomRefs2="a25 a49" order="S"/>
                  <bond atomRefs2="a26 a50" order="S"/>
                  <bond atomRefs2="a26 a51" order="S"/>
                  <bond atomRefs2="a26 a52" order="S"/>
               </bondArray>
               <formula concise="C 20 H 26 N 2 O 4"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">332.22499999999974</scalar>
               </property>
               <list cmlx:templateRef="charge">
                  <list>
                     <scalar dataType="xsd:integer" dictRef="g:charge">0</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:mult">1</scalar>
                  </list>
               </list>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C20H26N2O4/c1-14(2)21-12-17(23)13-26-19-10-6-16(7-11-19)22-20(24)15-4-8-18(25-3)9-5-15/h4-11,14,17,21-23H,12-13H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,12,26,21,22,17,18,24,25,14,15,7,10,9,19,16,8,23,13,20,5,6,2,4,3,1/E:(1,2)(4,5)(6,7)(8,9)(10,11)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,15.3,16.3,18.3,19.3,20.3,24.1/rA:52OOOO1NNCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s2s7;s5;s1s8;s9;s9;s1;s13;s13;s6;s14s16;s15s16;;s4s6s19;s19;s19;s3;s21s23;s22s23;s3;s7;s7;s8;s9;s5;s10;s10;s11;s11;s11;s12;s12;s12;s2;s14;s15;s17;s18;s6;s21;s22;s24;s25;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-6825.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=000065824-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000065824</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="52">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="52">16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="52">15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="52">0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="52">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000174 0.000049 0.098980 0.023903</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">-1.006794e-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">2109.7362029342</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">312</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">728</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">312</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">96</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">96</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C20H26N2O4</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="3.456293"
                                 y3="-1.246239"
                                 z3="0.137146">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="5.734814"
                                 y3="-2.82382"
                                 z3="0.053491">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-8.562221"
                                 y3="0.759135"
                                 z3="-0.349945">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-2.762403"
                                 y3="-0.392384"
                                 z3="2.177353">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="6.519599"
                                 y3="0.828442"
                                 z3="-0.514893">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-2.113245"
                                 y3="-0.228219"
                                 z3="-0.073641">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="6.314908"
                                 y3="-0.413277"
                                 z3="0.26451">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="5.708509"
                                 y3="-1.522599"
                                 z3="-0.629409">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="6.611059"
                                 y3="2.097172"
                                 z3="0.2647">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="4.285131"
                                 y3="-1.179747"
                                 z3="-1.0861">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="7.253193"
                                 y3="3.178556"
                                 z3="-0.627952">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="5.210857"
                                 y3="2.540651"
                                 z3="0.743068">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.080787"
                                 y3="-0.981401"
                                 z3="0.022353">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.330584"
                                 y3="-1.069266"
                                 z3="1.21952">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.432725"
                                 y3="-0.638741"
                                 z3="-1.188931">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-0.71448"
                                 y3="-0.482904"
                                 z3="0.01044">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-0.053174"
                                 y3="-0.822446"
                                 z3="1.224764">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="0.044152"
                                 y3="-0.394087"
                                 z3="-1.184779">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-4.480886"
                                 y3="0.015152"
                                 z3="0.515686">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-3.061934"
                                 y3="-0.224761"
                                 z3="0.95201">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-5.396712"
                                 y3="0.478281"
                                 z3="1.501097">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-4.965596"
                                 y3="-0.228787"
                                 z3="-0.794185">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-7.206868"
                                 y3="0.48716"
                                 z3="-0.137492">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-6.740264"
                                 y3="0.71877"
                                 z3="1.183481">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-6.317318"
                                 y3="0.002449"
                                 z3="-1.129824">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-9.103077"
                                 y3="0.532218"
                                 z3="-1.693849">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="7.247604"
                                 y3="-0.817181"
                                 z3="0.719517">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="5.611103"
                                 y3="-0.203865"
                                 z3="1.089661">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="6.342148"
                                 y3="-1.660748"
                                 z3="-1.525403">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="7.260243"
                                 y3="1.962476"
                                 z3="1.166036">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="7.322787"
                                 y3="0.735281"
                                 z3="-1.152796">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="3.916556"
                                 y3="-1.924117"
                                 z3="-1.818717">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="4.267105"
                                 y3="-0.15799"
                                 z3="-1.510915">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="6.651739"
                                 y3="3.319596"
                                 z3="-1.54518">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="8.282508"
                                 y3="2.898955"
                                 z3="-0.925712">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="7.306395"
                                 y3="4.144135"
                                 z3="-0.094934">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="4.567161"
                                 y3="2.759236"
                                 z3="-0.128184">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="4.713742"
                                 y3="1.756908"
                                 z3="1.342111">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="5.284597"
                                 y3="3.448763"
                                 z3="1.369723">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="4.979908"
                                 y3="-2.824455"
                                 z3="0.699167">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="1.848803"
                                 y3="-1.331202"
                                 z3="2.147345">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="1.987789"
                                 y3="-0.559437"
                                 z3="-2.127415">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-0.631414"
                                 y3="-0.879844"
                                 z3="2.148142">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-0.451886"
                                 y3="-0.13104"
                                 z3="-2.128441">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-2.451306"
                                 y3="0.027114"
                                 z3="-1.00349">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-5.021794"
                                 y3="0.634352"
                                 z3="2.517458">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-4.311007"
                                 y3="-0.649297"
                                 z3="-1.568237">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-7.449669"
                                 y3="1.081441"
                                 z3="1.933063">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-6.663596"
                                 y3="-0.209071"
                                 z3="-2.145638">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-8.593114"
                                 y3="1.16726"
                                 z3="-2.443824">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-9.019029"
                                 y3="-0.532378"
                                 z3="-1.985792">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-10.163305"
                                 y3="0.815633"
                                 z3="-1.626801">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a40" order="S"/>
                           <bond atomRefs2="a3 a26" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a4 a20" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a31" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a45" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a27" order="S"/>
                           <bond atomRefs2="a7 a28" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a29" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a30" order="S"/>
                           <bond atomRefs2="a10 a32" order="S"/>
                           <bond atomRefs2="a10 a33" order="S"/>
                           <bond atomRefs2="a11 a35" order="S"/>
                           <bond atomRefs2="a11 a34" order="S"/>
                           <bond atomRefs2="a11 a36" order="S"/>
                           <bond atomRefs2="a12 a39" order="S"/>
                           <bond atomRefs2="a12 a37" order="S"/>
                           <bond atomRefs2="a12 a38" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a41" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a42" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a17 a43" order="S"/>
                           <bond atomRefs2="a18 a44" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a22" order="S"/>
                           <bond atomRefs2="a21 a24" order="S"/>
                           <bond atomRefs2="a21 a46" order="S"/>
                           <bond atomRefs2="a22 a25" order="S"/>
                           <bond atomRefs2="a22 a47" order="S"/>
                           <bond atomRefs2="a23 a24" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a24 a48" order="S"/>
                           <bond atomRefs2="a25 a49" order="S"/>
                           <bond atomRefs2="a26 a50" order="S"/>
                           <bond atomRefs2="a26 a51" order="S"/>
                           <bond atomRefs2="a26 a52" order="S"/>
                        </bondArray>
                        <formula concise="C 20 H 26 N 2 O 4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">332.22499999999974</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C20H26N2O4/c1-14(2)21-12-17(23)13-26-19-10-6-16(7-11-19)22-20(24)15-4-8-18(25-3)9-5-15/h4-11,14,17,21-23H,12-13H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,12,26,21,22,17,18,24,25,14,15,7,10,9,19,16,8,23,13,20,5,6,2,4,3,1/E:(1,2)(4,5)(6,7)(8,9)(10,11)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,15.3,16.3,18.3,19.3,20.3,24.1/rA:52OOOO1NNCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s2s7;s5;s1s8;s9;s9;s1;s13;s13;s6;s14s16;s15s16;;s4s6s19;s19;s19;s3;s21s23;s22s23;s3;s7;s7;s8;s9;s5;s10;s10;s11;s11;s11;s12;s12;s12;s2;s14;s15;s17;s18;s6;s21;s22;s24;s25;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">0.5128676 0.0490613 0.0479007</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= 21736 NPrTT= 110370 LenC2= 15081 LenP2D= 45704.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 2 Len= 12</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 312 RedAO= T EigKep= 5.17D-04 NBF= 312</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312</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= 284 285 285 285 286 MxSgAt= 52 MxSgA2= 52.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1186.10852461120</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1186.25777696976</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.149252358557</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1186.35054167804</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.092764708279</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1185.41072090684</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.939820771202</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1186.50307912162</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.092358214781</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1186.56104378500</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.057964663380</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1186.58211606171</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.021072276715</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1186.58319698471</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001080923000</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1186.58347481694</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000277832227</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1186.58353099850</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000056181561</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1186.58351612341</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000014875091</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1186.58351977731</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003653898</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1186.58351720155</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000002575754</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1186.58352206759</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004866039</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1186.58352232574</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000258147</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1186.58352232906</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003324</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1186.58352232931</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000248</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1186.58352232941</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000097</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">-1186.58352233</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.180746191773e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.986897252465e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.509831335429e+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=      314950 IEndB=      314950 NGot=   939524096 MDV=   939323443</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939323443 LenY=   939225658</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    52.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     53 centers per pass.</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1002.minotr">
                  <list cmlx:templateRef="l1002">
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="4">Minotr: Closed shell wavefunction.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=11111111111111111111111111111111111111111111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=11</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="3">Direct CPHF calculation.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to electric field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">with respect to dipole field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to nuclear coordinates.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">MDV= 939523260 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= 570000000 NMat= 159 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 159 NMatS0= 159 NMatT0= 0 NMatD0= 159 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Integrals replicated using symmetry in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 159 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">156 vectors produced by pass 0 Test12= 2.07D-14 1.00D-09 XBig12= 8.55D+02 1.73D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 156 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">156 vectors produced by pass 1 Test12= 2.07D-14 1.00D-09 XBig12= 2.16D+02 2.72D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">156 vectors produced by pass 2 Test12= 2.07D-14 1.00D-09 XBig12= 7.09D-01 5.70D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">156 vectors produced by pass 3 Test12= 2.07D-14 1.00D-09 XBig12= 5.35D-04 1.66D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">96 vectors produced by pass 4 Test12= 2.07D-14 1.00D-09 XBig12= 8.44D-08 1.74D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">11 vectors produced by pass 5 Test12= 2.07D-14 1.00D-09 XBig12= 7.11D-12 2.04D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 2.07D-14 1.00D-09 XBig12= 2.44D-15 3.31D-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 733 with 159 vectors.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">FullF1: Do perturbations 1 to 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Isotropic polarizability for W= 0.000000 277.05 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">440.728 -32.654 164.662 0.281 1.494 225.763</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">656.930 -74.866 251.477 -4.772 -1.039 490.251</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">PT6244.300S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-05-31T09:01:08.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="96">-18.80570 -18.79439 -18.75006 -18.73299 -14.04242 -13.97903 -10.00489 -9.97901 -9.96410 -9.96149 -9.95204 -9.95093 -9.94983 -9.92802 -9.92796 -9.92287 -9.92147 -9.91518 -9.91444 -9.91335 -9.91293 -9.91164 -9.90410 -9.90116 -9.88545 -9.87595 -0.98173 -0.96983 -0.94668 -0.91893 -0.86204 -0.82032 -0.78995 -0.77322 -0.71398 -0.70616 -0.69181 -0.68813 -0.68053 -0.66408 -0.64477 -0.61808 -0.60901 -0.58238 -0.56949 -0.56688 -0.54764 -0.53475 -0.51404 -0.51349 -0.50260 -0.48842 -0.47732 -0.45821 -0.44497 -0.43845 -0.43309 -0.42430 -0.42414 -0.41409 -0.41057 -0.40557 -0.40020 -0.39334 -0.39247 -0.38695 -0.38189 -0.38015 -0.37630 -0.36266 -0.35659 -0.35262 -0.34733 -0.34100 -0.33890 -0.33267 -0.33136 -0.32329 -0.32102 -0.31995 -0.31465 -0.29965 -0.29724 -0.29082 -0.28783 -0.28699 -0.28117 -0.26919 -0.24426 -0.23923 -0.22971 -0.21489 -0.20965 -0.20110 -0.17931 -0.16915</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="216">-0.07275 -0.05024 -0.04110 -0.02042 0.01964 0.03057 0.03283 0.04967 0.06103 0.08090 0.08300 0.08946 0.09306 0.09929 0.10259 0.10439 0.10591 0.11091 0.11427 0.12073 0.13380 0.13593 0.13733 0.14416 0.14653 0.14937 0.15186 0.15723 0.15856 0.16116 0.16412 0.16676 0.17076 0.17311 0.17850 0.18059 0.18334 0.18755 0.18857 0.19269 0.19995 0.20382 0.20868 0.21551 0.21837 0.22148 0.22287 0.22689 0.22996 0.24698 0.25242 0.25548 0.26080 0.26501 0.27527 0.27896 0.28489 0.28656 0.28892 0.28924 0.29496 0.29816 0.30597 0.30893 0.32306 0.32619 0.32691 0.33121 0.33281 0.33623 0.33844 0.34508 0.35149 0.35738 0.35792 0.36434 0.36721 0.37061 0.37764 0.38169 0.38522 0.38742 0.39086 0.39547 0.40423 0.40541 0.40880 0.40995 0.41703 0.41777 0.42274 0.42453 0.43188 0.44035 0.44064 0.44483 0.44943 0.46197 0.46954 0.47203 0.48321 0.49471 0.50235 0.50525 0.50980 0.51750 0.53462 0.53578 0.55775 0.57850 0.59611 0.60188 0.60994 0.62079 0.63250 0.63788 0.64446 0.64714 0.64914 0.66117 0.69209 0.69870 0.72101 0.72703 0.74934 0.75707 0.76348 0.77185 0.78480 0.80859 0.81116 0.83111 0.84748 0.85425 0.85748 0.87297 0.87903 0.88445 0.90338 0.90994 0.92326 0.92784 0.94141 0.94995 0.95317 0.96465 0.96872 0.98237 0.99283 0.99421 1.00284 1.01260 1.02775 1.03471 1.03852 1.04123 1.05032 1.05355 1.05653 1.06742 1.07761 1.09052 1.09488 1.10150 1.12699 1.12820 1.13173 1.15138 1.16349 1.17097 1.19203 1.20713 1.23080 1.23980 1.26137 1.27455 1.28420 1.32104 1.33717 1.34539 1.36029 1.37765 1.42293 1.46184 1.48681 1.52802 1.72414 1.72521 1.76700 1.82694 22.25716 22.31537 22.48179 22.49417 22.50183 22.51478 22.54145 22.56140 22.57467 22.57579 22.60161 22.62670 22.63279 22.64374 22.65510 22.65944 22.70552 22.71114 22.77089 22.77675 31.50990 31.51208 41.52096 41.54353 41.56771 41.57249</array>
                     <module cmlx:templateRef="l601.state">
                        <scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
                     </module>
                     <module cmlx:templateRef="mulliken">
                        <module cmlx:templateRef="l601.mullik">
                           <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                           <list cmlx:templateRef="row">
                              <array dataType="xsd:integer" dictRef="cc:serial" size="52">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="52">O O O O N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="52">-0.314981 -0.449645 -0.257824 -0.272920 -0.339287 -0.474781 -0.428681 -0.126841 -0.024995 -0.307220 -0.718835 -0.659932 0.390069 -0.395614 -0.317535 0.499182 -0.327701 -0.470309 0.257129 0.121624 -0.330182 -0.352263 0.331360 -0.352508 -0.365942 -0.537476 0.232604 0.221461 0.212720 0.189249 0.250497 0.225882 0.237094 0.221956 0.207949 0.218028 0.214902 0.222347 0.202305 0.352660 0.246960 0.250868 0.312886 0.215794 0.306821 0.276852 0.211468 0.256070 0.242347 0.222898 0.223897 0.249591</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="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">O O O O N N 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">-0.314981 -0.096985 -0.257824 -0.272920 -0.088790 -0.167960 0.025383 0.085880 0.164254 0.155755 -0.070901 -0.020379 0.390069 -0.148654 -0.066667 0.499182 -0.014815 -0.254514 0.257129 0.121624 -0.053329 -0.140795 0.331360 -0.096438 -0.123595 0.158911</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-6.95239502e-01 9.61239192e-01 -2.27999601e+00</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">4.40728271e+02 -3.26543565e+01 1.64661818e+02 2.81265586e-01 1.49375288e+00 2.25763224e+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">-8.8434 -3.6918 -1.0466 -0.0011 0.0005 0.0015 9.0356 15.5292 23.2044</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="150">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="150">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="150">8.2095 15.4791 22.8809 31.3790 35.8399 42.2147 51.1139 74.0442 77.2757 96.5898 102.8465 122.5145 136.8665 150.6157 168.2997 187.6101 195.8120 213.8258 225.0053 239.4887 245.2957 271.1836 281.1085 306.9248 314.5315 343.0010 371.2116 381.2649 386.3940 413.2730 414.5605 422.8832 436.0980 449.0774 457.7281 464.3169 491.8364 507.8767 523.2906 531.7785 588.0690 622.0680 625.2265 634.6140 636.1506 669.7339 682.0799 716.9993 753.8939 760.2303 784.5329 802.5347 807.8299 812.8198 832.8810 844.6914 850.4959 854.3777 868.2509 914.4174 916.0750 925.3249 932.3901 933.7318 948.2065 955.5728 983.9671 986.1410 988.4469 998.0696 1000.7455 1003.9310 1077.3484 1086.0794 1086.4043 1103.6320 1111.7080 1116.3088 1122.2666 1134.7600 1155.7191 1155.8678 1177.8972 1180.4804 1183.6948 1213.3522 1217.1536 1226.5315 1237.0058 1247.8619 1248.5543 1267.7521 1301.8690 1306.6243 1309.7855 1331.9619 1336.2310 1348.6072 1365.9233 1370.7619 1373.3152 1376.5489 1380.2440 1389.0436 1420.0147 1425.6665 1435.9462 1449.3525 1454.5046 1464.4197 1466.9533 1468.0916 1471.2185 1476.7819 1484.5859 1490.0353 1490.8841 1502.2288 1510.0857 1563.7874 1590.6322 1604.4935 1618.9591 1628.5880 2863.9379 2926.2456 2963.2101 2972.4381 2978.6312 2981.4157 3027.8542 3053.0433 3053.1107 3056.8843 3064.5499 3077.9028 3083.6556 3088.6529 3110.3165 3115.1294 3129.9086 3155.7619 3157.2219 3163.7442 3169.0495 3175.7711 3196.3733 3427.1843 3530.0094 3535.2223</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="150">4.6339 4.4496 3.9285 2.9975 4.8594 4.1001 4.5066 5.1487 4.6188 3.3988 4.4565 4.2955 5.0746 4.8053 4.8183 2.4513 2.2110 1.4962 1.4484 2.5083 1.1144 4.6677 3.2826 4.8292 3.0564 6.1130 3.8039 2.6981 5.0479 3.0328 2.9445 2.3181 1.2980 3.6944 2.5524 4.5761 2.9430 2.9739 2.4568 3.7487 4.9591 1.6330 5.5415 3.2653 3.6236 1.5099 4.2215 3.6938 4.4170 5.2788 4.6000 1.4092 1.4811 2.4437 5.0575 2.9429 1.5060 1.6526 5.7709 1.6840 1.2274 1.8392 1.9332 1.3976 1.5736 2.8218 6.8491 1.3087 1.4342 2.8467 2.6392 2.0109 2.0443 3.2428 2.8990 1.8423 1.2600 1.3639 1.3224 2.1108 1.6290 1.3247 1.4810 1.6302 1.2653 1.9421 1.4730 1.4904 2.8793 2.5142 1.4018 2.3612 1.3100 1.3729 1.3446 1.4589 1.3096 1.3868 1.7829 1.7751 4.7587 1.5892 1.4025 1.2153 4.2646 4.1030 1.1724 1.1374 1.1116 1.1114 1.0488 1.0502 1.0845 1.0848 1.0852 1.0594 2.1149 2.5431 2.5280 7.1010 7.0641 4.5105 6.2219 6.4453 1.0826 1.0695 1.0329 1.0361 1.0551 1.0356 1.0852 1.1069 1.1042 1.0931 1.0988 1.0992 1.0997 1.0992 1.0899 1.0889 1.0996 1.0883 1.0907 1.0934 1.0933 1.0972 1.0952 1.0740 1.0652 1.0757</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="150">0.0002 0.0006 0.0012 0.0017 0.0037 0.0043 0.0069 0.0166 0.0163 0.0187 0.0278 0.0380 0.0560 0.0642 0.0804 0.0508 0.0499 0.0403 0.0432 0.0848 0.0395 0.2022 0.1528 0.2680 0.1781 0.4237 0.3088 0.2311 0.4440 0.3052 0.2982 0.2442 0.1454 0.4390 0.3151 0.5813 0.4194 0.4519 0.3964 0.6246 1.0104 0.3723 1.2763 0.7748 0.8640 0.3990 1.1571 1.1188 1.4791 1.7975 1.6681 0.5347 0.5695 0.9512 2.0671 1.2371 0.6418 0.7107 2.5632 0.8296 0.6069 0.9278 0.9902 0.7179 0.8336 1.5181 3.9070 0.7498 0.8256 1.6708 1.5573 1.1941 1.3980 2.2537 2.0159 1.3221 0.9175 1.0014 0.9813 1.6015 1.2820 1.0427 1.2106 1.3385 1.0445 1.6846 1.2857 1.3210 2.5958 2.3066 1.2875 2.2359 1.3081 1.3810 1.3591 1.5250 1.3777 1.4860 1.9599 1.9652 5.2878 1.7742 1.5742 1.3815 5.0666 4.9134 1.4244 1.4078 1.3855 1.4043 1.3298 1.3336 1.3831 1.3939 1.4092 1.3859 2.7697 3.3813 3.3964 10.2312 10.5304 6.8415 9.6082 10.0719 5.2315 5.3959 5.3434 5.3936 5.5157 5.4235 5.8616 6.0789 6.0642 6.0182 6.0801 6.1353 6.1610 6.1783 6.2122 6.2256 6.3468 6.3854 6.4056 6.4481 6.4693 6.5198 6.5928 7.4325 7.8204 7.9210</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="150">0.2415 2.1304 0.7306 0.4410 0.3228 0.2673 0.1493 1.1650 0.6679 0.8936 2.4218 7.4700 5.6611 2.6427 2.9073 2.4285 2.6429 4.1476 0.0909 0.6062 0.5024 17.0736 0.5880 0.4107 6.2370 0.2054 10.7275 7.1776 12.6885 0.3941 1.1277 10.5640 130.7884 8.4188 68.3283 0.4034 2.6109 13.0034 38.6866 29.6541 27.3883 28.3637 5.3529 12.4817 5.7142 66.2768 26.5366 0.2060 14.7350 7.0408 4.1326 31.8739 26.2610 1.6974 13.0983 14.5370 68.5956 47.7367 14.0237 23.5776 5.4291 39.3379 4.2215 0.5339 12.8076 59.5206 59.5178 3.4844 2.4162 3.4923 19.2989 51.9521 53.1652 33.7763 11.9515 8.3813 0.2098 29.8787 21.4030 26.5621 33.1086 11.4829 189.6199 114.7319 59.5555 360.5122 24.8600 47.5738 92.1153 183.3634 36.9616 14.3232 16.0667 2.9010 20.0792 7.5392 12.4895 12.2915 110.2350 90.8418 1.9793 70.3459 30.6778 29.9701 4.4187 18.2888 11.9145 24.9061 150.6462 2.7831 2.6266 14.7632 77.2199 7.9587 6.5054 38.0758 75.9953 403.3455 305.0862 44.8166 75.2196 69.1444 138.4841 31.2499 92.8957 87.6629 70.4298 38.8584 27.9088 14.9940 28.1438 14.8208 50.8543 37.1916 43.3329 33.1356 24.8492 67.3274 24.2941 22.1465 22.8806 0.9744 6.7346 12.4421 12.5816 6.7660 9.6976 1.9705 16.3819 7.1537</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="52">8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
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                  <bond atomRefs2="a21 a46" order="S"/>
                  <bond atomRefs2="a22 a25" order="S"/>
                  <bond atomRefs2="a22 a47" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a24 a48" order="S"/>
                  <bond atomRefs2="a25 a49" order="S"/>
                  <bond atomRefs2="a26 a50" order="S"/>
                  <bond atomRefs2="a26 a51" order="S"/>
                  <bond atomRefs2="a26 a52" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">332.22499999999974</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C20H26N2O4/c1-14(2)21-12-17(23)13-26-19-10-6-16(7-11-19)22-20(24)15-4-8-18(25-3)9-5-15/h4-11,14,17,21-23H,12-13H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,12,26,21,22,17,18,24,25,14,15,7,10,9,19,16,8,23,13,20,5,6,2,4,3,1/E:(1,2)(4,5)(6,7)(8,9)(10,11)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,15.3,16.3,18.3,19.3,20.3,24.1/rA:52OOOO1NNCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s2s7;s5;s1s8;s9;s9;s1;s13;s13;s6;s14s16;s15s16;;s4s6s19;s19;s19;s3;s21s23;s22s23;s3;s7;s7;s8;s9;s5;s10;s10;s11;s11;s11;s12;s12;s12;s2;s14;s15;s17;s18;s6;s21;s22;s24;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
