<?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-KIMIK2064</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000189293</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">24-Oct-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="7.44368"
                        y3="-2.22715"
                        z3="0.18641"/>
                  <atom elementType="N"
                        id="a2"
                        x3="5.40074"
                        y3="-0.22774"
                        z3="0.29204"/>
                  <atom elementType="C"
                        id="a3"
                        x3="4.67355"
                        y3="0.99408"
                        z3="-0.18869"/>
                  <atom elementType="C"
                        id="a4"
                        x3="6.82744"
                        y3="0.10446"
                        z3="0.62074"/>
                  <atom elementType="C"
                        id="a5"
                        x3="5.36271"
                        y3="-1.3213"
                        z3="-0.73462"/>
                  <atom elementType="C"
                        id="a6"
                        x3="3.15859"
                        y3="0.74888"
                        z3="-0.08957"/>
                  <atom elementType="C"
                        id="a7"
                        x3="2.3694"
                        y3="2.02544"
                        z3="-0.4147"/>
                  <atom elementType="C"
                        id="a8"
                        x3="7.51396"
                        y3="-1.16233"
                        z3="1.15657"/>
                  <atom elementType="C"
                        id="a9"
                        x3="6.08343"
                        y3="-2.55384"
                        z3="-0.16687"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.88891"
                        y3="1.76446"
                        z3="-0.35085"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.87964"
                        y3="1.27298"
                        z3="-0.22665"/>
                  <atom elementType="C"
                        id="a12"
                        x3="0.21093"
                        y3="1.83077"
                        z3="0.87622"/>
                  <atom elementType="C"
                        id="a13"
                        x3="0.17266"
                        y3="1.44497"
                        z3="-1.51396"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.35817"
                        y3="1.00689"
                        z3="-0.15947"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-1.16191"
                        y3="1.58695"
                        z3="0.93773"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-1.20086"
                        y3="1.20145"
                        z3="-1.45227"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-3.63362"
                        y3="-0.48678"
                        z3="0.08896"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-5.11264"
                        y3="-0.75211"
                        z3="0.15665"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-5.78833"
                        y3="-0.68065"
                        z3="1.38475"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-5.82893"
                        y3="-1.06495"
                        z3="-1.0091"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-7.16312"
                        y3="-0.92323"
                        z3="1.44417"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-7.20363"
                        y3="-1.30663"
                        z3="-0.94416"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-7.87386"
                        y3="-1.23696"
                        z3="0.28131"/>
                  <atom elementType="H"
                        id="a24"
                        x3="4.95153"
                        y3="1.28941"
                        z3="-1.22263"/>
                  <atom elementType="H"
                        id="a25"
                        x3="4.95004"
                        y3="1.84723"
                        z3="0.4696"/>
                  <atom elementType="H"
                        id="a26"
                        x3="6.8319"
                        y3="0.89128"
                        z3="1.40462"/>
                  <atom elementType="H"
                        id="a27"
                        x3="7.39372"
                        y3="0.4983"
                        z3="-0.25017"/>
                  <atom elementType="H"
                        id="a28"
                        x3="5.82644"
                        y3="-1.02564"
                        z3="-1.70012"/>
                  <atom elementType="H"
                        id="a29"
                        x3="4.29934"
                        y3="-1.56921"
                        z3="-0.94153"/>
                  <atom elementType="H"
                        id="a30"
                        x3="2.90573"
                        y3="0.39113"
                        z3="0.92987"/>
                  <atom elementType="H"
                        id="a31"
                        x3="2.85236"
                        y3="-0.06818"
                        z3="-0.77122"/>
                  <atom elementType="H"
                        id="a32"
                        x3="2.6535"
                        y3="2.40479"
                        z3="-1.41694"/>
                  <atom elementType="H"
                        id="a33"
                        x3="2.6457"
                        y3="2.83456"
                        z3="0.29201"/>
                  <atom elementType="H"
                        id="a34"
                        x3="8.60193"
                        y3="-1.02708"
                        z3="1.28256"/>
                  <atom elementType="H"
                        id="a35"
                        x3="7.05546"
                        y3="-1.50653"
                        z3="2.10057"/>
                  <atom elementType="H"
                        id="a36"
                        x3="5.56831"
                        y3="-2.95473"
                        z3="0.72396"/>
                  <atom elementType="H"
                        id="a37"
                        x3="6.21857"
                        y3="-3.34575"
                        z3="-0.92345"/>
                  <atom elementType="H"
                        id="a38"
                        x3="0.75807"
                        y3="2.07126"
                        z3="1.78607"/>
                  <atom elementType="H"
                        id="a39"
                        x3="0.68767"
                        y3="1.38523"
                        z3="-2.47072"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-3.82974"
                        y3="1.61308"
                        z3="0.64115"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-3.8579"
                        y3="1.32948"
                        z3="-1.0959"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-1.67687"
                        y3="1.64056"
                        z3="1.89517"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-1.74591"
                        y3="0.95466"
                        z3="-2.36143"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-3.13339"
                        y3="-0.80935"
                        z3="1.02519"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-3.16212"
                        y3="-1.09303"
                        z3="-0.71154"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-5.24163"
                        y3="-0.43595"
                        z3="2.29286"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-5.31387"
                        y3="-1.11955"
                        z3="-1.96569"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-7.68205"
                        y3="-0.86787"
                        z3="2.39964"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-7.75417"
                        y3="-1.55025"
                        z3="-1.85124"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-8.94358"
                        y3="-1.42631"
                        z3="0.32986"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a25" order="S"/>
                  <bond atomRefs2="a3 a24" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a27" order="S"/>
                  <bond atomRefs2="a4 a26" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a29" order="S"/>
                  <bond atomRefs2="a5 a28" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a30" order="S"/>
                  <bond atomRefs2="a6 a31" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a33" order="S"/>
                  <bond atomRefs2="a7 a32" order="S"/>
                  <bond atomRefs2="a8 a35" order="S"/>
                  <bond atomRefs2="a8 a34" order="S"/>
                  <bond atomRefs2="a9 a36" order="S"/>
                  <bond atomRefs2="a9 a37" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a38" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a39" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a40" order="S"/>
                  <bond atomRefs2="a14 a41" order="S"/>
                  <bond atomRefs2="a15 a42" order="S"/>
                  <bond atomRefs2="a16 a43" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a44" order="S"/>
                  <bond atomRefs2="a17 a45" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a46" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a47" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a48" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a22 a49" order="S"/>
                  <bond atomRefs2="a23 a50" order="S"/>
               </bondArray>
               <formula concise="C 21 H 27 N 1 O 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">282.2307999999998</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/C21H27NO/c1-2-5-19(6-3-1)8-11-21-12-9-20(10-13-21)7-4-14-22-15-17-23-18-16-22/h1-3,5-6,9-10,12-13H,4,7-8,11,14-18H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:23,21,22,6,19,20,7,17,12,13,14,15,16,3,4,5,8,9,18,10,11,2,1/E:(2,3)(5,6)(9,10)(12,13)(15,16)(17,18)/CRV:1.3,2.3,3.3,5.3,6.3,9.3,10.3,12.3,13.3,19.3,20.3,21.3/rA:50ONCCCCCCCC3C3C3C3CC3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s3;s6;s1s4;s1s5;s7;;s10;s10;s11;s11s12;s11s13;s14;s17;s18;s18;s19;s20;s21s22;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s12;s13;s14;s14;s15;s16;s17;s17;s19;s20;s21;s22;s23;/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-3070.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=000189293.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000189293</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="50">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="50">16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="50">15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="50">0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="50">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="52">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="52">1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 11 12 12 13 13 14 14 14 15 16 17 17 17 18 18 19 19 20 20 21 21 22 22 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="52">8 9 3 4 5 6 24 25 8 26 27 9 28 29 7 30 31 10 32 33 34 35 36 37 12 13 14 15 16 15 38 16 39 17 40 41 42 43 18 44 45 19 20 21 46 22 47 23 48 23 49 50</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="52">1.4422 1.4428 1.5009 1.5013 1.5004 1.5379 1.1106 1.1125 1.5373 1.1107 1.111 1.5365 1.1111 1.1113 1.5356 1.1096 1.1073 1.5047 1.1087 1.1093 1.1036 1.1045 1.1044 1.1035 1.4035 1.4028 1.5038 1.4034 1.4029 1.3957 1.0886 1.3963 1.0882 1.539 1.1094 1.1094 1.0885 1.0884 1.5042 1.1094 1.1093 1.4035 1.4035 1.3973 1.0879 1.3973 1.0878 1.3985 1.0887 1.3985 1.0887 1.0874</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="52">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="94">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="94">8 3 3 4 2 2 2 6 6 24 2 2 2 8 8 26 2 2 2 9 9 28 3 3 3 7 7 30 6 6 6 10 10 32 1 1 1 4 4 34 1 1 1 5 5 36 7 7 12 14 14 15 10 10 15 10 10 16 11 11 11 17 17 40 11 11 12 11 11 13 14 14 14 18 18 44 17 17 19 18 18 21 18 18 22 19 19 23 20 20 23 21 21 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="94">1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="94">9 4 5 5 6 24 25 24 25 25 8 26 27 26 27 27 9 28 29 28 29 29 7 30 31 30 31 31 10 32 33 32 33 33 4 34 35 34 35 35 5 36 37 36 37 37 12 13 13 15 16 16 15 38 38 16 39 39 17 40 41 40 41 41 12 42 42 13 43 43 18 44 45 44 45 45 19 20 20 21 46 46 22 47 47 23 48 48 23 49 49 22 50 50</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="94">112.1987 110.5131 111.215 109.5825 109.077 113.164 108.3213 110.4239 109.2055 106.5431 108.5645 108.3665 113.0292 109.6318 109.7393 107.4628 108.6581 112.957 108.3145 109.8006 109.7959 107.2721 111.1047 109.5797 110.5129 110.2086 109.9347 105.347 110.6396 110.1303 110.0884 110.4779 110.1555 105.2203 110.6205 102.435 108.9432 112.2762 111.675 110.4807 110.5516 108.9302 102.4096 111.7433 112.3183 110.4665 120.2791 120.4438 119.2761 120.3549 120.3808 119.263 120.3608 119.8938 119.7452 120.3537 119.9893 119.657 110.788 110.7002 110.7159 109.7385 109.7457 104.9986 120.3696 119.9262 119.7042 120.3757 119.9375 119.6869 110.7596 109.7368 109.7454 110.7379 110.7318 104.9759 120.25 120.2489 119.4999 120.1352 119.9967 119.8681 120.1354 119.9957 119.8689 120.2391 119.8326 119.9283 120.2387 119.8343 119.927 119.7514 120.1238 120.1248</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="94">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="135">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="135">9 9 9 8 8 8 4 4 4 5 5 5 3 3 3 5 5 5 3 3 3 4 4 4 2 2 2 24 24 24 25 25 25 2 2 2 26 26 26 27 27 27 2 2 2 28 28 28 29 29 29 3 3 3 30 30 30 31 31 31 6 6 32 32 33 33 7 7 13 13 7 7 12 12 15 15 15 16 16 16 14 14 16 16 14 14 15 15 10 10 38 38 10 10 39 39 11 11 11 40 40 40 41 41 41 14 14 44 44 45 45 17 17 20 20 17 17 19 19 18 18 46 46 18 18 47 47 19 19 48 48 20 20 49 49</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="135">1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="135">8 8 8 9 9 9 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 14 14 15 15 15 15 16 16 16 16 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="135">4 34 35 5 36 37 6 24 25 6 24 25 8 26 27 8 26 27 9 28 29 9 28 29 7 30 31 7 30 31 7 30 31 1 34 35 1 34 35 1 34 35 1 36 37 1 36 37 1 36 37 10 32 33 10 32 33 10 32 33 12 13 12 13 12 13 15 38 15 38 16 39 16 39 17 40 41 17 40 41 12 42 12 42 13 43 13 43 11 42 11 42 11 43 11 43 18 44 45 18 44 45 18 44 45 19 20 19 20 19 20 21 46 21 46 22 47 22 47 23 48 23 48 23 49 23 49 22 50 22 50 21 50 21 50</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="135">-58.4949 -178.3443 64.6232 58.4623 -64.6877 178.3143 -162.2027 74.4588 -43.4405 75.8525 -47.4861 -165.3853 177.9109 58.9022 -60.0908 -59.1884 -178.1972 62.8098 -178.2646 59.6405 -59.0358 59.2516 -62.8434 178.4803 173.397 51.3725 -64.2857 -61.6488 176.3267 60.6685 55.1883 -66.8362 177.5057 58.0818 171.8332 -63.4381 176.2918 -69.9568 54.7719 -65.9012 47.8502 172.5789 -58.1035 63.3986 -171.8063 65.8912 -172.6067 -47.8116 -176.4001 -54.898 69.8971 178.4771 56.05 -59.5305 -59.8649 177.7079 62.1275 55.8252 -66.602 177.8175 84.6535 -94.9783 -153.1226 27.2457 -37.2995 143.0687 -179.8995 -0.0459 -0.2635 179.5902 179.9177 -0.0425 0.2823 -179.6779 -89.6716 32.3085 148.3285 89.9035 -148.1164 -32.0964 179.8437 -0.1232 0.2639 -179.703 -179.8248 0.159 -0.2451 179.7387 -0.0096 179.9574 -179.8634 0.1035 -0.0282 179.988 179.9321 -0.0517 179.975 57.4063 -57.4582 57.4338 -65.1349 -179.9994 -57.4591 179.9722 65.1077 -89.9596 89.6483 32.0248 -148.3673 148.0494 -32.3427 179.7874 -0.2097 0.1765 -179.8205 -179.7867 0.2066 -0.1758 179.8174 -0.0695 179.9131 179.9275 -0.0899 0.0681 -179.9152 -179.9251 0.0915 -0.0394 179.943 179.9781 -0.0395 0.0401 -179.9423 -179.9766 0.041</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="135">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">291</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">300</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">50</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</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= 18528 NPrTT= 93229 LenC2= 13663 LenP2D= 41916.</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= 284 RedAO= T EigKep= 7.87D-04 NBF= 284</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 284</array>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Using GEDIIS/GDIIS optimizer.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.localminsaddle">
                     <scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">local minimum</scalar>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Step number 11 out of a maximum of 291</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="144">0.00062 0.00244 0.00283 0.00297 0.00367 0.00520 0.00595 0.00710 0.00776 0.01239 0.01470 0.01511 0.01551 0.01949 0.02055 0.02068 0.02076 0.02079 0.02081 0.02090 0.02098 0.02104 0.02107 0.02109 0.02112 0.02114 0.02117 0.02120 0.02143 0.03096 0.03600 0.04104 0.04119 0.04164 0.04254 0.04420 0.04743 0.05042 0.05154 0.05289 0.05439 0.05453 0.05470 0.05508 0.05995 0.06212 0.06349 0.08128 0.08560 0.08712 0.08885 0.09125 0.09233 0.09302 0.09409 0.09586 0.10848 0.11624 0.11850 0.12137 0.12776 0.12835 0.12876 0.12965 0.13373 0.15494 0.15984 0.15990 0.15998 0.15999 0.16000 0.16000 0.16001 0.16001 0.16015 0.16068 0.18858 0.21706 0.21838 0.21963 0.21993 0.22001 0.22013 0.22219 0.22478 0.22956 0.23497 0.24051 0.24421 0.24832 0.24992 0.26148 0.27558 0.28150 0.28813 0.28888 0.29228 0.30155 0.31856 0.31912 0.31966 0.32184 0.32350 0.32484 0.32509 0.32529 0.32534 0.32647 0.32661 0.32662 0.32668 0.32671 0.32732 0.32747 0.33023 0.33200 0.33267 0.33306 0.33399 0.33601 0.34718 0.34964 0.34980 0.34988 0.35010 0.35024 0.35064 0.35083 0.35138 0.35415 0.38139 0.39115 0.41576 0.41590 0.41643 0.41646 0.45103 0.45217 0.45230 0.45576 0.45852 0.45919 0.46204 0.48564</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-2.78356874D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00412993 0.00001260 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000758 0.00000005 0.00000005</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="281">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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135</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">0.000023 0.000005 0.028189 0.004130</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 NO YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-2.448158e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed on the basis of negligible forces.</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="52">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="52">1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 11 12 12 13 13 14 14 14 15 16 17 17 17 18 18 19 19 20 20 21 21 22 22 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="52">8 9 3 4 5 6 24 25 8 26 27 9 28 29 7 30 31 10 32 33 34 35 36 37 12 13 14 15 16 15 38 16 39 17 40 41 42 43 18 44 45 19 20 21 46 22 47 23 48 23 49 50</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="52">1.4725 1.4724 1.484 1.487 1.4864 1.5419 1.1228 1.1085 1.537 1.1069 1.1202 1.5377 1.1208 1.1048 1.5542 1.1064 1.1069 1.5218 1.1079 1.1088 1.1027 1.1116 1.1115 1.1027 1.4191 1.418 1.5205 1.4191 1.418 1.4112 1.0976 1.4127 1.0975 1.5654 1.1067 1.1068 1.0976 1.0977 1.5207 1.1066 1.1068 1.4191 1.4194 1.4133 1.0976 1.4132 1.0977 1.4143 1.0961 1.4144 1.0961 1.0959</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="52">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="94">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="94">8 3 3 4 2 2 2 6 6 24 2 2 2 8 8 26 2 2 2 9 9 28 3 3 3 7 7 30 6 6 6 10 10 32 1 1 1 4 4 34 1 1 1 5 5 36 7 7 12 14 14 15 10 10 15 10 10 16 11 11 11 17 17 40 11 11 12 11 11 13 14 14 14 18 18 44 17 17 19 18 18 21 18 18 22 19 19 23 20 20 23 21 21 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="94">1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="94">9 4 5 5 6 24 25 24 25 25 8 26 27 26 27 27 9 28 29 28 29 29 7 30 31 30 31 31 10 32 33 32 33 33 4 34 35 34 35 35 5 36 37 36 37 37 12 13 13 15 16 16 15 38 38 16 39 39 17 40 41 40 41 41 12 42 42 13 43 43 18 44 45 44 45 45 19 20 20 21 46 46 22 47 47 23 48 48 23 49 49 22 50 50</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="94">109.3424 111.8426 113.2338 109.8174 113.4614 111.5602 107.209 109.3172 108.3706 106.626 110.119 108.8719 111.5982 109.3549 108.8931 107.9547 110.1203 111.1626 109.5267 109.1793 108.8171 107.9773 111.684 108.7522 111.0466 109.8674 108.5081 106.8658 112.5145 108.9935 108.5136 109.9381 109.9375 106.7659 111.1215 105.55 109.6806 111.2445 109.456 109.7205 111.4579 109.6353 105.4864 109.362 111.1232 109.7086 120.7106 121.3779 117.8965 120.9831 121.1107 117.8824 121.0461 119.3079 119.6433 121.0529 119.2686 119.6765 112.2594 110.4019 110.5474 108.3198 108.3146 106.8091 121.0748 119.26 119.6621 121.0464 119.3146 119.6353 112.1867 108.2819 108.3105 110.4988 110.5207 106.8575 120.8185 120.8312 118.318 120.9703 119.2948 119.7335 120.9746 119.3187 119.7054 120.12 119.9221 119.9572 120.1119 119.919 119.9685 119.505 120.2483 120.246</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="94">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="134">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="134">9 9 9 8 8 8 4 4 4 5 5 5 3 3 3 5 5 5 3 3 3 4 4 4 2 2 2 24 24 24 25 25 25 2 2 2 26 26 26 27 27 27 2 2 2 28 28 28 29 29 29 3 3 3 30 30 30 31 31 31 6 6 32 32 33 33 7 7 13 13 7 7 12 12 15 15 15 16 16 16 14 14 16 16 14 14 15 15 10 10 38 38 10 10 39 39 11 11 11 40 40 40 41 41 41 14 14 44 44 45 45 17 17 20 20 17 17 19 19 18 18 46 46 18 18 47 47 19 19 48 48 20 20 49</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="134">1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="134">8 8 8 9 9 9 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 14 14 15 15 15 15 16 16 16 16 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="134">4 34 35 5 36 37 6 24 25 6 24 25 8 26 27 8 26 27 9 28 29 9 28 29 7 30 31 7 30 31 7 30 31 1 34 35 1 34 35 1 34 35 1 36 37 1 36 37 1 36 37 10 32 33 10 32 33 10 32 33 12 13 12 13 12 13 15 38 15 38 16 39 16 39 17 40 41 17 40 41 12 42 12 42 13 43 13 43 11 42 11 42 11 43 11 43 18 44 45 18 44 45 18 44 45 19 20 19 20 19 20 21 46 21 46 22 47 22 47 23 48 23 48 23 49 23 49 22 50 22 50 21 50 21</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="134">-58.0226 -178.7329 63.1348 57.7708 -63.4581 178.4817 -165.9183 70.0794 -46.3086 69.3623 -54.6401 -171.028 175.8463 55.9634 -63.0953 -57.5558 -177.4387 63.5026 -177.0784 61.7902 -57.4484 57.1124 -64.0189 176.7425 173.806 52.392 -64.9264 -60.9802 177.6057 60.2874 54.8611 -66.5529 176.1287 58.6252 175.9169 -62.664 178.215 -64.4933 56.9259 -64.0388 53.2529 174.6721 -57.9294 63.4585 -175.2787 64.3807 -174.2313 -52.9686 -177.9894 -56.6015 64.6612 -179.4624 58.3246 -57.5867 -58.6963 179.0906 63.1793 57.809 -64.4041 179.6847 79.0879 -99.476 -159.2345 22.2016 -41.9764 139.4597 -178.3852 2.2134 0.2275 -179.1738 178.3173 -2.2049 -0.2856 179.1921 -90.2613 30.709 148.6727 87.9267 -151.103 -33.1393 178.024 -2.6112 -0.2208 179.1439 -178.0799 2.6181 0.1627 -179.1394 0.0255 -179.3367 179.4249 0.0627 0.0923 179.3922 -179.3833 -0.0835 179.3556 57.1455 -58.387 57.1943 -65.0157 179.4518 -58.3032 179.4867 63.9542 -90.3045 87.5932 30.636 -151.4664 148.7032 -33.3992 177.8597 -2.5581 -0.0896 179.4925 -177.866 2.5521 0.083 -179.4988 0.0007 179.7032 -179.5796 0.1229 0.0124 -179.711 179.5927 -0.1308 0.0963 179.8133 -179.6062 0.1109 -0.1027 -179.8198 179.6206</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="134">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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>
               </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="7.443676"
                                 y3="-2.227153"
                                 z3="0.186408">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="5.400735"
                                 y3="-0.227739"
                                 z3="0.292037">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="4.673549"
                                 y3="0.994084"
                                 z3="-0.18869">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="6.82744"
                                 y3="0.104457"
                                 z3="0.620737">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="5.362707"
                                 y3="-1.321299"
                                 z3="-0.734617">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="3.158589"
                                 y3="0.748884"
                                 z3="-0.089565">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.369402"
                                 y3="2.025444"
                                 z3="-0.414695">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="7.51396"
                                 y3="-1.162332"
                                 z3="1.156573">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="6.08343"
                                 y3="-2.553842"
                                 z3="-0.16687">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.888909"
                                 y3="1.764458"
                                 z3="-0.350847">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.879642"
                                 y3="1.272981"
                                 z3="-0.226654">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.21093"
                                 y3="1.83077"
                                 z3="0.876217">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.17266"
                                 y3="1.444967"
                                 z3="-1.513955">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.35817"
                                 y3="1.006893"
                                 z3="-0.159467">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-1.161913"
                                 y3="1.586946"
                                 z3="0.937726">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-1.200861"
                                 y3="1.201453"
                                 z3="-1.452269">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.63362"
                                 y3="-0.486778"
                                 z3="0.088958">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-5.112644"
                                 y3="-0.752109"
                                 z3="0.156651">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-5.788332"
                                 y3="-0.680653"
                                 z3="1.384751">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-5.828934"
                                 y3="-1.064954"
                                 z3="-1.009101">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-7.163118"
                                 y3="-0.923228"
                                 z3="1.444174">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-7.20363"
                                 y3="-1.306629"
                                 z3="-0.944161">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-7.873856"
                                 y3="-1.236961"
                                 z3="0.281306">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="4.951531"
                                 y3="1.289406"
                                 z3="-1.222625">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="4.950035"
                                 y3="1.847232"
                                 z3="0.469596">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="6.831897"
                                 y3="0.891276"
                                 z3="1.404623">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="7.393722"
                                 y3="0.4983"
                                 z3="-0.250169">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="5.826437"
                                 y3="-1.025642"
                                 z3="-1.700118">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="4.299338"
                                 y3="-1.569211"
                                 z3="-0.941533">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="2.905731"
                                 y3="0.391128"
                                 z3="0.929869">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="2.852358"
                                 y3="-0.068176"
                                 z3="-0.771223">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="2.653499"
                                 y3="2.404792"
                                 z3="-1.416941">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="2.645703"
                                 y3="2.83456"
                                 z3="0.292005">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="8.601934"
                                 y3="-1.027077"
                                 z3="1.28256">
                              <property dictRef="g:atomicType">
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                           <atom elementType="H"
                                 id="a35"
                                 x3="7.055457"
                                 y3="-1.506532"
                                 z3="2.10057">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="5.568314"
                                 y3="-2.954725"
                                 z3="0.723963">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="6.218569"
                                 y3="-3.345751"
                                 z3="-0.923448">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="0.758067"
                                 y3="2.071258"
                                 z3="1.786072">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="0.687665"
                                 y3="1.385231"
                                 z3="-2.470718">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-3.829736"
                                 y3="1.613075"
                                 z3="0.641149">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-3.857904"
                                 y3="1.329484"
                                 z3="-1.095899">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-1.676867"
                                 y3="1.640558"
                                 z3="1.895167">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-1.745905"
                                 y3="0.954657"
                                 z3="-2.36143">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-3.133388"
                                 y3="-0.809345"
                                 z3="1.02519">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-3.162123"
                                 y3="-1.09303"
                                 z3="-0.711539">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-5.241634"
                                 y3="-0.435951"
                                 z3="2.292862">
                              <property dictRef="g:atomicType">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-5.313874"
                                 y3="-1.119554"
                                 z3="-1.965687">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-7.682045"
                                 y3="-0.86787"
                                 z3="2.399642">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-7.754166"
                                 y3="-1.550245"
                                 z3="-1.851242">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-8.943581"
                                 y3="-1.426307"
                                 z3="0.329856">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a25" order="S"/>
                           <bond atomRefs2="a3 a24" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a27" order="S"/>
                           <bond atomRefs2="a4 a26" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a29" order="S"/>
                           <bond atomRefs2="a5 a28" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a30" order="S"/>
                           <bond atomRefs2="a6 a31" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a33" order="S"/>
                           <bond atomRefs2="a7 a32" order="S"/>
                           <bond atomRefs2="a8 a35" order="S"/>
                           <bond atomRefs2="a8 a34" order="S"/>
                           <bond atomRefs2="a9 a36" order="S"/>
                           <bond atomRefs2="a9 a37" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a38" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a39" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a40" order="S"/>
                           <bond atomRefs2="a14 a41" order="S"/>
                           <bond atomRefs2="a15 a42" order="S"/>
                           <bond atomRefs2="a16 a43" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a44" order="S"/>
                           <bond atomRefs2="a17 a45" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a46" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a47" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a48" order="S"/>
                           <bond atomRefs2="a22 a23" order="S"/>
                           <bond atomRefs2="a22 a49" order="S"/>
                           <bond atomRefs2="a23 a50" order="S"/>
                        </bondArray>
                        <formula concise="C 21 H 27 N 1 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">282.2307999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C21H27NO/c1-2-5-19(6-3-1)8-11-21-12-9-20(10-13-21)7-4-14-22-15-17-23-18-16-22/h1-3,5-6,9-10,12-13H,4,7-8,11,14-18H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:23,21,22,6,19,20,7,17,12,13,14,15,16,3,4,5,8,9,18,10,11,2,1/E:(2,3)(5,6)(9,10)(12,13)(15,16)(17,18)/CRV:1.3,2.3,3.3,5.3,6.3,9.3,10.3,12.3,13.3,19.3,20.3,21.3/rA:50ONCCCCCCCC3C3C3C3CC3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s3;s6;s1s4;s1s5;s7;;s10;s10;s11;s11s12;s11s13;s14;s17;s18;s18;s19;s20;s21s22;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s12;s13;s14;s14;s15;s16;s17;s17;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.6089647 0.0614795 0.0588562</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                            delimiter="|"
                            dictRef="cc:occupation"
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                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="284">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</array>
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                  </module>
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                     <scalar dataType="xsd:double" dictRef="x:dipole">1.4917</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-146.6353 -146.0850 -127.9317</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">14.9157 0.7602 3.6893</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-6.4180 -5.8676 12.2856 14.9157 0.7602 3.6893</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-248.7191 0.7774 -2.2231 -9.6340 104.1009 25.6592 -34.0553 0.1491 -0.9423 -5.0160</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-21811.7078 -1834.0818 -781.3863 1252.9455 220.2394 37.6548 94.0864 -35.4424 65.4068 -4229.7425 -3411.1734 -421.6263 84.8146 -0.1984 22.7521</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="7.646086"
                                 y3="-2.223223"
                                 z3="0.22323">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="5.520894"
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                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a24" order="S"/>
                           <bond atomRefs2="a3 a25" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a27" order="S"/>
                           <bond atomRefs2="a4 a26" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a28" order="S"/>
                           <bond atomRefs2="a5 a29" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a31" order="S"/>
                           <bond atomRefs2="a6 a30" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a33" order="S"/>
                           <bond atomRefs2="a7 a32" order="S"/>
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                           <bond atomRefs2="a8 a34" order="S"/>
                           <bond atomRefs2="a9 a36" order="S"/>
                           <bond atomRefs2="a9 a37" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a38" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a39" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a41" order="S"/>
                           <bond atomRefs2="a14 a40" order="S"/>
                           <bond atomRefs2="a15 a42" order="S"/>
                           <bond atomRefs2="a16 a43" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a45" order="S"/>
                           <bond atomRefs2="a17 a44" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a46" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a47" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a48" order="S"/>
                           <bond atomRefs2="a22 a23" order="S"/>
                           <bond atomRefs2="a22 a49" order="S"/>
                           <bond atomRefs2="a23 a50" order="S"/>
                        </bondArray>
                        <formula concise="C 21 H 27 N 1 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">282.2307999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C21H27NO/c1-2-5-19(6-3-1)8-11-21-12-9-20(10-13-21)7-4-14-22-15-17-23-18-16-22/h1-3,5-6,9-10,12-13H,4,7-8,11,14-18H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:23,21,22,6,19,20,7,17,12,13,14,15,16,3,4,5,8,9,18,10,11,2,1/E:(2,3)(5,6)(9,10)(12,13)(15,16)(17,18)/CRV:1.3,2.3,3.3,5.3,6.3,9.3,10.3,12.3,13.3,19.3,20.3,21.3/rA:50ONCCCCCCCC3C3C3C3CC3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s3;s6;s1s4;s1s5;s7;;s10;s10;s11;s11s12;s11s13;s14;s17;s18;s18;s19;s20;s21s22;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s12;s13;s14;s14;s15;s16;s17;s17;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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1.520492 3.859458 3.861007 0.000000 9.614008 6.949415 6.024641 8.239112 7.410455 4.570676 3.858274 9.250381 8.535915 2.463876 1.419079 1.411183 2.810620 2.558747 0.000000 9.734549 7.180664 6.138925 8.530530 7.293170 4.710560 3.864546 9.635945 8.577858 2.464365 1.418031 2.810985 1.412748 2.559452 2.430377 0.000000 11.507078 9.258113 8.573331 10.702729 9.243472 7.032090 6.632546 11.503270 10.183170 5.170938 2.562300 4.645795 4.632483 1.565350 3.418053 3.397929 0.000000 12.946482 10.755603 10.092137 12.202876 10.711411 8.550696 8.129433 12.967744 11.599499 6.649386 3.911494 6.065541 6.062663 2.561367 4.754008 4.748385 1.520683 0.000000 13.628651 11.448221 10.840094 12.866298 11.498744 9.307175 8.921517 13.571492 12.306221 7.455299 4.751378 6.643361 7.075522 3.415278 5.285511 5.817581 2.556889 1.419142 0.000000 13.774416 11.633787 10.934717 13.096283 11.477718 9.407037 8.935450 13.889018 12.399773 7.461921 4.742255 7.078395 6.648306 3.391076 5.814996 5.281098 2.557269 1.419396 2.437150 0.000000 14.999657 12.854618 12.250131 14.275526 12.879322 10.715633 10.305912 14.964059 13.662497 8.826105 6.063609 8.020624 8.388578 4.643363 6.644127 7.082141 3.859470 2.464879 1.413308 2.819986 0.000000 15.132460 13.020500 12.334086 14.483606 12.860400 10.802639 10.317955 15.253280 13.746932 8.831672 6.056432 8.385413 8.030504 4.625561 7.073708 6.647278 3.859706 2.465062 2.820156 1.413203 2.443636 0.000000 15.710009 13.588254 12.943322 15.036237 13.513773 11.401594 10.943927 15.759233 14.338865 9.445374 6.625155 8.804669 8.813386 5.146064 7.435028 7.443508 4.373494 2.853321 2.450277 2.450180 1.414321 1.414428 0.000000 4.573810 2.165107 1.122844 2.831133 2.733223 2.187197 2.812855 4.242766 4.177419 4.226593 7.013174 5.242541 4.900284 8.504265 6.546344 6.276829 8.987957 10.505799 11.360584 11.234493 12.757474 12.644944 13.353757 0.000000 4.825689 2.098698 1.108542 2.569332 3.405336 2.164226 2.742740 3.999507 4.576320 4.166081 6.960654 4.762107 5.261297 8.455654 6.159342 6.554159 9.010430 10.518040 11.181764 11.426971 12.590869 12.809636 13.349711 1.789394 0.000000 3.430907 2.121577 2.669407 1.106856 3.390640 4.024970 4.985654 2.171403 3.854565 6.346556 9.041154 6.809725 7.424266 10.495757 8.168348 8.688370 10.880361 12.376365 12.966039 13.334378 14.376726 14.710575 15.199173 3.171587 2.295169 0.000000 2.764380 2.166191 2.773735 1.120204 2.741625 4.264008 5.266216 2.175337 3.299071 6.678428 9.423104 7.448791 7.486630 10.891475 8.784838 8.818035 11.225382 12.738413 13.489524 13.549569 14.898306 14.952749 15.586958 2.682913 2.942635 1.801229 0.000000 2.778461 2.160685 2.781624 2.739591 1.120798 3.578691 4.809623 3.309951 2.180180 5.893969 8.298453 6.823511 6.335648 9.657600 7.956654 7.543178 9.751035 11.223423 12.106385 11.889422 13.479052 13.283904 14.028433 2.561074 3.724227 3.752540 2.571116 0.000000 3.428392 2.127890 2.715672 3.393944 1.104817 2.756261 4.200312 3.853699 2.163599 4.946743 7.034467 5.667281 5.423190 8.308741 6.662939 6.456988 8.247452 9.696705 10.509762 10.438013 11.877189 11.813475 12.480665 3.034197 3.746871 4.227263 3.760419 1.800326 0.000000 5.415336 2.720751 2.167629 4.028380 3.428001 1.106406 2.192819 4.980410 4.519822 2.802482 5.094654 3.061263 3.921997 6.483495 4.272636 4.926687 6.782460 8.274795 8.889840 9.256858 10.302639 10.621707 11.098383 3.096359 2.525131 4.102105 4.701275 4.159191 3.023283 0.000000 5.300316 2.851462 2.197446 4.272357 2.870937 1.106914 2.175551 5.269994 4.231620 2.774454 5.065901 3.666371 3.306911 6.453832 4.717972 4.445028 6.679700 8.188639 9.046684 8.946492 10.438929 10.351906 11.034515 2.538733 3.095405 4.701657 4.609393 3.255239 2.192818 1.777649 0.000000 6.927547 4.198959 2.783320 5.183248 4.706868 2.182627 1.107917 6.580244 6.217813 2.166417 4.895847 3.440456 2.678482 6.393231 4.614679 4.079865 7.164121 8.641866 9.547786 9.308113 10.905377 10.695555 11.431096 2.570708 3.053429 5.255401 5.214282 4.699792 4.427750 3.099649 2.526780 0.000000 7.032574 4.124232 2.770197 5.002090 5.076980 2.176988 1.108768 6.368562 6.429936 2.167048 4.894657 2.751879 3.380821 6.393325 4.126103 4.571078 7.233146 8.696659 9.372360 9.580378 10.748051 10.930354 11.465858 3.134344 2.486346 4.745083 5.315243 5.378269 4.898409 2.531738 3.084047 1.779200 0.000000 2.062717 3.444040 4.641791 2.192350 3.852168 5.937683 7.171660 1.102695 3.331417 8.457570 11.024728 8.950219 9.394811 12.421659 10.230017 10.622024 12.572576 14.043046 14.640061 14.966749 16.035333 16.334824 16.839963 4.950530 4.681782 2.554982 2.482482 4.100062 4.888670 5.970482 6.271432 7.371300 7.136892 0.000000 2.122805 2.748472 4.100428 2.176209 3.275687 5.057652 6.423633 1.111555 2.676085 7.515624 9.859587 7.801861 8.525479 11.181404 8.992133 9.627320 11.229958 12.660390 13.161693 13.657793 14.540861 14.992468 15.407709 4.769122 4.203024 2.483074 3.096183 3.994319 4.065475 4.802820 5.396081 6.865150 6.425167 1.810712 0.000000 2.122106 2.753950 4.118655 3.278977 2.175638 4.536102 6.087867 2.678104 1.111523 6.876103 8.856196 7.252872 7.594932 10.054015 8.239811 8.542690 9.838350 11.218406 11.819320 12.100383 13.163218 13.416707 13.913821 4.714365 4.774672 4.076088 3.991023 3.098762 2.470889 4.315541 4.362452 6.514345 6.493418 3.664973 2.468719 0.000000 2.061755 3.442732 4.658510 3.844520 2.191473 5.178248 6.655220 3.330815 1.102666 7.486184 9.491228 8.135531 7.943717 10.687726 9.104652 8.933951 10.443473 11.818356 12.581763 12.529405 13.905872 13.858270 14.505832 4.851454 5.510667 4.886535 4.082994 2.484407 2.545909 5.305764 4.735632 6.808984 7.228868 4.112405 3.664605 1.810529 0.000000 8.181441 5.417410 4.506088 6.530773 6.225226 3.310495 2.756372 7.573532 7.320936 2.177948 3.453085 1.097647 3.427622 4.732218 2.174514 3.908556 5.455944 6.825813 7.236599 7.938161 8.605599 9.204891 9.505128 5.220052 4.375962 6.280475 7.159805 6.856415 5.730688 2.815555 3.920989 3.782679 2.587705 8.476140 7.275511 7.010594 8.087050 0.000000 8.430419 5.929203 4.770673 7.165170 5.971224 3.641295 2.768445 8.385922 7.406700 2.176419 3.453174 3.427404 1.097504 4.734485 3.908053 2.176162 5.435649 6.821234 7.934102 7.244137 9.210485 8.621598 9.519570 4.588043 5.298749 7.419752 7.229600 5.962187 5.291960 4.318863 3.301128 2.446553 3.684986 9.294959 8.603178 7.629386 7.738838 4.337909 0.000000 12.125970 9.564038 8.659196 10.901257 9.865348 7.167699 6.398510 11.869315 10.943792 4.900737 2.170235 4.100606 4.604767 1.106710 2.709036 3.423339 2.182700 2.769650 3.170743 3.758951 4.333126 4.781562 5.023232 9.091272 8.845990 10.870667 11.422793 10.370228 9.003043 6.908703 7.126297 6.963245 6.709780 12.876634 11.585135 10.612928 11.386904 4.797657 5.554402 0.000000 12.215811 9.703207 8.728526 11.077468 9.820030 7.245472 6.405969 12.108282 10.989329 4.905109 2.172137 4.600958 4.113513 1.106786 3.416886 2.723815 2.182688 2.778328 3.802135 3.142232 4.820753 4.318014 5.037963 8.960617 9.058644 11.172526 11.453820 10.159251 8.913194 7.233590 7.012387 6.717447 6.918410 13.122447 11.970103 10.809351 11.311112 5.546803 4.815192 1.777138 0.000000 10.197920 7.582837 6.751274 8.832989 8.116793 5.341693 4.730275 9.766195 9.138395 3.452936 2.177443 2.174711 3.908175 2.760540 1.097638 3.427245 3.500060 4.635018 4.869110 5.847261 6.191789 6.989151 7.140687 7.379090 6.793767 8.686790 9.468322 8.755296 7.387422 4.863458 5.566076 5.571863 4.839580 10.737452 9.397711 8.730324 9.745730 2.497281 5.005581 2.499523 3.737000 0.000000 10.399124 7.957222 6.931655 9.312699 7.924045 5.553562 4.738589 10.409456 9.207415 3.453020 2.177115 3.908563 2.175848 2.763139 3.427805 1.097662 3.466290 4.626189 5.853922 4.861253 7.006353 6.198696 7.157914 6.947519 7.422981 9.544007 9.522201 8.074705 7.052671 5.863861 5.148714 4.768331 5.506397 11.395648 10.459876 9.234611 9.458772 5.006111 2.498895 3.751688 2.525376 4.338048 0.000000 10.947263 8.762120 8.193760 10.195628 8.792979 6.663839 6.434847 10.906815 9.632136 5.046643 2.769898 4.336219 4.786887 2.182135 3.173259 3.763934 1.106619 2.171563 2.707482 3.424391 4.101641 4.607689 4.882031 8.729774 8.604805 10.349340 10.807786 9.408159 7.811082 6.257837 6.365997 7.106715 6.984213 11.980276 10.547121 9.188588 9.935871 4.988830 5.676757 2.526763 3.086262 3.072188 4.094005 0.000000 11.063809 8.930557 8.283109 10.400308 8.759417 6.763601 6.456680 11.183124 9.701115 5.064554 2.780178 4.824175 4.329695 2.182632 3.804989 3.152467 1.106783 2.171965 3.415515 2.720222 4.601719 4.110712 4.883360 8.609587 8.838560 10.681848 10.857055 9.192256 7.724880 6.630742 6.255280 6.880149 7.198178 12.260718 10.985020 9.431805 9.866193 5.724612 4.969047 3.086650 2.519922 4.148670 3.019386 1.777620 0.000000 13.162385 10.975110 10.412253 12.357240 11.120323 8.904517 8.574836 13.025905 11.881302 7.158033 4.630997 6.189998 6.987696 3.496445 4.867894 5.847095 2.757858 2.177823 1.097570 3.432765 2.177336 3.917700 3.442632 11.020747 10.687639 12.398064 13.044439 11.802085 10.171975 8.380773 8.737780 9.301614 8.940463 14.080630 12.550458 11.328100 12.226437 6.644211 7.931382 3.068998 4.145234 4.275310 6.084406 2.496726 3.734830 0.000000 13.430238 11.317642 10.587310 12.780622 11.081873 9.089806 8.600916 13.609305 12.053615 7.170595 4.614594 6.996606 6.195831 3.454501 5.845380 4.856518 2.758833 2.178386 3.432971 1.097662 3.917622 2.177014 3.442473 10.788346 11.140306 13.075725 13.155110 11.402761 10.039836 9.061220 8.552370 8.858625 9.325187 14.679943 13.461832 11.845164 12.130598 7.944319 6.652607 4.084198 3.003660 6.078811 4.251673 3.750470 2.520380 4.341063 0.000000 15.582454 13.454509 12.888157 14.848745 13.538951 11.369226 10.985619 15.495319 14.268461 9.527530 6.825034 8.608039 9.208110 5.454273 7.239542 7.941941 4.733820 3.454468 2.178194 3.916114 1.096149 3.438298 2.179483 13.459030 13.175059 14.902002 15.524944 14.195745 12.558546 10.876064 11.154169 11.649219 11.356490 16.556671 15.007933 13.705396 14.548042 9.087182 10.082589 4.986456 5.720721 6.648489 7.953397 4.801665 5.548965 2.504453 5.013743 0.000000 15.809099 13.735169 13.029660 15.202799 13.506830 11.514607 11.005546 15.988926 14.411911 9.536538 6.813524 9.205420 8.621466 5.427138 7.930290 7.242451 4.734064 3.454634 3.916278 2.178060 3.438352 1.096142 2.179696 13.268670 13.544793 15.470523 15.617635 13.864608 12.451118 11.408783 11.008858 11.297757 11.661683 17.069346 15.778373 14.135763 14.466973 10.077589 9.109257 5.668554 4.955118 7.930505 6.654729 5.558237 4.814738 5.013815 2.503871 4.346206 0.000000 16.778733 14.678053 14.038616 16.126097 14.594830 12.496845 12.030130 16.836415 15.401240 10.527852 7.694904 9.874376 9.885789 6.202428 8.495183 8.506632 5.469323 3.949177 3.444392 3.444292 2.182368 2.182440 1.095860 14.448209 14.439708 16.286086 16.681275 15.110133 13.557008 12.186446 12.128296 12.510488 12.539988 17.918481 16.471940 14.963802 15.552835 10.558901 10.577988 6.026449 6.041904 8.164526 8.187244 5.958341 5.959784 4.348495 4.348263 2.513726 2.513980 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.6074285 0.0590545 0.0565436</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= 256 256 256 256 256 MxSgAt= 50 MxSgA2= 50.</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">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</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">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</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">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</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">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</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">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</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">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</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">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</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">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</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">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</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">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</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= 18528 NPrTT= 93229 LenC2= 13485 LenP2D= 41401.</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= 284 RedAO= T EigKep= 8.41D-04 NBF= 284</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 284</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= 255 256 256 256 256 MxSgAt= 50 MxSgA2= 50.</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">-944.709277687993</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-944.850217202661</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.140939514667</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-945.080020597466</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.229803394805</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-945.081826420572</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001805823106</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-945.088374305086</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.006547884514</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-945.088483330403</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000109025317</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-945.088496385096</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000013054693</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-945.088448191126</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000048193970</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-945.088454624684</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006433558</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-945.088452610604</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000002014081</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-945.088455124442</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002513839</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-945.088455179673</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000055231</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-945.088455180294</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000620</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-945.088455180325</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000032</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-945.088455180353</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000027</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">-945.088455180</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">15</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.408516480300e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.586042173860e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.005420305117e+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=      264026 IEndB=      264026 NGot=   402653184 MDV=   402486739</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402486739 LenY=   402405642</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">-2.47794727e-01 5.23736205e-01 -9.34874408e-02</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="50">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="50">8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.015470201 -0.008935624 -0.007911364</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009957802 0.011031724 -0.011837868</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003011175 -0.010275708 0.014019228</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005419488 -0.002459373 0.010878784</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010622320 -0.003872952 0.009352606</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004089616 0.000641994 0.001038857</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001269077 0.005823620 -0.002260302</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009011925 0.005856557 -0.000055016</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001170362 -0.004199459 -0.009024027</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008469814 0.007495268 -0.002240970</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010344431 0.004240955 -0.000546770</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002276249 -0.000325963 0.004422193</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001394343 -0.001654494 -0.004106802</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003237857 0.008669064 -0.001322091</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001226780 -0.000970364 0.004526903</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001600345 -0.002420643 -0.003871651</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003031061 -0.008727089 0.001404857</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010637733 -0.004293464 0.000559359</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000902485 0.001346951 0.002917406</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000662490 0.000364573 -0.003227895</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005336857 0.001356422 0.009718664</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005728439 -0.001731155 -0.009423526</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009676141 -0.001728736 0.000462558</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002106400 -0.000637315 -0.004849474</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000622593 -0.003288954 -0.000275749</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000500205 -0.001770467 -0.001295181</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000970071 -0.000415683 -0.004567594</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003833257 0.002902936 -0.001893404</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004014153 -0.000683894 0.000884018</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002413068 0.002308934 -0.001158936</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000983608 0.002168576 -0.001672094</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000058718 -0.002219234 -0.000796264</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000847461 -0.002177456 0.001636413</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001068118 0.005302359 0.005218112</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002661257 0.003390934 0.004961864</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006409222 -0.000255947 0.001466476</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007400529 -0.000693741 -0.000791470</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003643626 0.002209153 0.004188663</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003771809 0.000791149 -0.004883267</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000917902 -0.002705750 0.000810775</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000871763 -0.002857696 0.000078931</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003900563 0.000845864 0.004600440</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004116254 -0.000673804 -0.004547092</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000947503 0.002938626 -0.000069568</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000963616 0.002746522 -0.000916037</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003924092 0.000786077 0.004816070</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003771412 -0.000799348 -0.004984419</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002731517 0.000052843 0.004452138</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002880611 -0.001326581 -0.004169824</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005639297 -0.001170206 0.000283343</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.015470201</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.004775704</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">-945.098559084345</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-945.098582333494</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000023249149</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-945.098582355800</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000022305</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-945.098582420251</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000064451</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-945.098582430103</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000009852</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-945.098582430885</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000783</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-945.098582430914</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000029</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-945.098582430881</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000033</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">-945.098582431</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">9.400596528437e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.544106944886e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.984866264679e+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=      264026 IEndB=      264026 NGot=   402653184 MDV=   402486739</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402486739 LenY=   402405642</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="284">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="284">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="284">-18.754607 -13.991489 -9.935750 -9.935662 -9.919719 -9.919487 -9.918252 -9.911936 -9.910245 -9.909567 -9.904304 -9.904251 -9.903027 -9.901798 -9.901755 -9.901164 -9.900948 -9.900818 -9.900472 -9.899934 -9.899471 -9.899279 -9.893691 -0.928084 -0.837199 -0.779588 -0.773918 -0.730383 -0.709495 -0.695100 -0.682626 -0.670860 -0.670124 -0.651667 -0.625449 -0.589605 -0.582838 -0.562152 -0.546391 -0.542437 -0.529767 -0.518164 -0.508637 -0.499383 -0.456525 -0.450878 -0.434397 -0.433065 -0.420408 -0.416726 -0.410774 -0.408178 -0.406415 -0.400621 -0.396941 -0.375241 -0.373167 -0.370468 -0.368398 -0.362147 -0.361628 -0.358331 -0.348945 -0.341668 -0.334643 -0.327564 -0.320267 -0.313516 -0.311586 -0.308599 -0.303431 -0.297011 -0.296257 -0.292301 -0.286712 -0.282888 -0.281491 -0.252622 -0.223264 -0.222339 -0.218274 -0.205207 -0.198967 -0.167254 -0.039046 -0.035714 -0.035005 -0.026378 0.054779 0.076684 0.082766 0.085555 0.086303 0.092699 0.097372 0.099516 0.106521 0.107977 0.114753 0.115772 0.126469 0.127398 0.131869 0.132589 0.134290 0.137138 0.140375 0.149494 0.150659 0.152536 0.155470 0.159702 0.163513 0.164382 0.166939 0.171251 0.177643 0.178604 0.180997 0.188449 0.193109 0.195979 0.200833 0.202229 0.205966 0.208381 0.211055 0.221334 0.223606 0.231229 0.234379 0.237781 0.243137 0.248998 0.262483 0.266581 0.269054 0.277482 0.286879 0.291544 0.297732 0.300364 0.305557 0.310602 0.316582 0.321713 0.328262 0.330208 0.333335 0.337174 0.338442 0.343598 0.344700 0.348725 0.357059 0.358971 0.368914 0.369125 0.372329 0.372624 0.379543 0.379931 0.392173 0.395174 0.398249 0.400567 0.404081 0.409283 0.412461 0.422012 0.423433 0.431420 0.433129 0.443655 0.444799 0.447787 0.455186 0.457339 0.461072 0.466826 0.480622 0.487001 0.493080 0.500516 0.510091 0.520519 0.538663 0.545423 0.556308 0.582193 0.591215 0.601406 0.612282 0.615206 0.631227 0.639219 0.653370 0.662106 0.671718 0.692918 0.705934 0.714874 0.723103 0.749136 0.759858 0.765840 0.784667 0.791727 0.807639 0.837123 0.853394 0.870521 0.878953 0.906204 0.914277 0.918539 0.921575 0.923894 0.929521 0.941651 0.960921 0.965261 0.977914 0.990870 0.997266 1.004859 1.016287 1.024357 1.035089 1.037471 1.050146 1.056793 1.070321 1.091616 1.096300 1.101123 1.119056 1.128755 1.134144 1.142851 1.155568 1.158133 1.171814 1.181068 1.191474 1.203579 1.218037 1.227995 1.269993 1.286715 1.292147 1.325563 1.336015 1.411215 1.414988 1.437467 1.473035 1.489303 1.514807 1.563156 1.710875 22.303149 22.375324 22.473021 22.525923 22.540165 22.554836 22.555919 22.567530 22.581978 22.604979 22.624449 22.646350 22.653914 22.672499 22.677909 22.679458 22.687996 22.696888 22.726221 22.779005 22.795220 31.545285 41.526792</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="284">29.118344 22.049364 15.958394 15.958542 15.958284 15.957479 15.957379 15.955701 15.955553 15.955572 15.956225 15.955785 15.956353 15.954638 15.955444 15.954396 15.954659 15.954876 15.954697 15.956933 15.956918 15.956609 15.957378 2.392082 1.817699 1.460474 1.479668 1.425492 1.437859 1.498943 1.569455 1.601646 1.597205 1.558458 1.639073 1.554570 1.546648 1.555949 1.390519 1.436335 1.432769 1.400594 1.298110 1.317915 0.992434 1.100503 1.177438 1.041493 1.213371 1.251853 1.105900 1.281138 1.320870 1.294591 1.257482 1.209801 1.250944 1.197911 1.194370 1.302207 1.259333 1.225818 1.251713 1.220295 1.270507 1.275159 1.286743 1.124383 1.164177 1.215677 1.385100 1.163255 1.344831 1.356705 1.232097 1.298836 1.443810 2.018450 1.130022 1.134402 1.206506 1.292689 2.203923 1.672106 1.434180 1.359708 1.368170 1.475148 1.933006 1.103057 1.077278 1.335662 1.165532 1.115830 1.246218 1.513478 1.222812 1.281597 1.269345 1.149058 1.475957 1.139338 1.107078 1.149825 1.220835 1.206220 1.262962 1.093313 1.382399 1.207661 1.223635 1.265258 1.355595 1.329833 1.337285 1.229807 1.251849 1.379472 1.330006 1.366129 1.256497 1.439603 1.319082 1.388924 0.949713 1.423106 1.090318 1.578599 1.044996 1.316482 1.467087 1.231571 1.363954 1.270379 1.205193 1.167944 1.320838 1.379045 1.462174 1.418082 1.455589 1.272086 1.435587 1.627207 1.600461 1.751962 1.906884 1.594734 1.761205 1.780683 1.381653 1.689429 1.693903 1.758934 1.752800 2.017690 1.708814 1.627272 1.563920 1.774829 1.971033 2.040842 1.751016 2.016814 1.736912 1.875032 1.858413 1.806517 1.938571 2.216107 1.794806 1.827565 2.220923 2.021161 2.078445 2.104696 1.752905 1.862762 1.885645 2.206501 1.968862 1.822966 1.996368 1.871464 1.855172 2.102412 1.866238 2.195511 2.192517 2.510683 2.010152 2.274848 2.366899 2.037614 3.108375 3.328824 2.095069 1.960156 1.884845 1.740872 2.092545 2.307331 2.285782 2.409986 2.342114 2.402207 2.235457 2.495430 2.498073 2.601177 2.663956 2.749934 2.901087 2.833777 2.957828 2.934762 2.976312 2.982468 2.975735 2.916618 2.832075 2.892018 3.000290 3.052282 3.080705 2.961055 2.808866 2.959870 2.902393 2.936711 2.955200 2.977121 2.791827 2.804293 2.608109 2.452417 2.649737 2.660850 2.705317 2.803094 2.536378 2.708231 2.734712 2.638943 2.747500 2.725085 2.652656 2.701634 2.755244 2.731526 2.705452 2.723464 2.893548 2.812947 2.823019 2.967448 2.942258 3.062750 3.036704 3.538507 5.173106 57.410069 57.405961 57.403228 57.415721 57.411479 57.412278 57.406359 57.407243 57.408828 57.382900 57.404941 57.402344 57.389934 57.387092 57.395771 57.378144 57.379314 57.396070 57.397923 57.380885 57.383413 80.072113 105.847478</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">9.400596528437D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT5461S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-10-24T15:37:04.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="50">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="50">O N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="50">-0.236132 -0.097525 -0.348329 -0.351818 -0.333050 -0.400824 -0.577710 -0.322964 -0.332173 0.514253 0.525168 -0.420064 -0.438530 -0.602091 -0.426400 -0.423373 -0.593645 0.526620 -0.419784 -0.419412 -0.231236 -0.231429 -0.248814 0.189860 0.205035 0.208837 0.194135 0.194165 0.205331 0.232856 0.220267 0.205047 0.206984 0.211236 0.194924 0.196321 0.212167 0.236404 0.236448 0.226918 0.226988 0.235951 0.235762 0.226597 0.226118 0.238419 0.238251 0.226589 0.226532 0.231115</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="79">-9.91949 -9.91825 -9.91194 -9.91025 -9.90957 -9.90430 -9.90425 -9.90303 -9.90180 -9.90176 -9.90116 -9.90095 -9.90082 -9.90047 -9.89993 -9.89947 -9.89928 -9.89369 -0.92808 -0.83720 -0.77959 -0.77392 -0.73038 -0.70949 -0.69510 -0.68263 -0.67086 -0.67012 -0.65167 -0.62545 -0.58961 -0.58284 -0.56215 -0.54639 -0.54244 -0.52977 -0.51816 -0.50864 -0.49938 -0.45652 -0.45088 -0.43440 -0.43306 -0.42041 -0.41673 -0.41077 -0.40818 -0.40641 -0.40062 -0.39694 -0.37524 -0.37317 -0.37047 -0.36840 -0.36215 -0.36163 -0.35833 -0.34895 -0.34167 -0.33464 -0.32756 -0.32027 -0.31352 -0.31159 -0.30860 -0.30343 -0.29701 -0.29626 -0.29230 -0.28671 -0.28289 -0.28149 -0.25262 -0.22326 -0.22234 -0.21827 -0.20521 -0.19897 -0.16725</array>
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                     <module cmlx:templateRef="l601.orbital.closedshell">
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                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">34  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">35  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">36  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">37  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">38  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">39  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">40  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">41  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">42  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">43  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">44  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">45  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">46  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">47  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">48  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">49  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">50  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </list>
                     </module>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                     <module cmlx:templateRef="l601.grossorbpop">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="284">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="284">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S|38  H  1S|2S|39  H  1S|2S|40  H  1S|2S|41  H  1S|2S|42  H  1S|2S|43  H  1S|2S|44  H  1S|2S|45  H  1S|2S|46  H  1S|2S|47  H  1S|2S|48  H  1S|2S|49  H  1S|2S|50  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="284">1.13243 0.85935 0.95007 0.90136 1.04447 1.13378 1.22235 0.28240 0.33133 0.38921 1.15943 0.83085 0.83182 0.76097 0.94004 0.91958 1.14275 0.10429 0.08405 0.31184 1.17436 0.81417 0.73249 0.62462 0.86584 0.83683 0.91992 0.05349 0.09550 0.21654 1.17433 0.81419 0.73387 0.60590 0.80198 0.90174 0.93040 0.06830 0.12509 0.18933 1.17432 0.81420 0.73317 0.61189 0.93766 0.83311 0.86762 0.16308 0.05495 0.14706 1.17431 0.81418 0.72636 0.61719 0.85424 0.87309 0.92694 0.06470 0.13296 0.21880 1.17426 0.81416 0.71978 0.69700 0.86490 0.88083 0.92849 0.08857 0.14941 0.24282 1.17441 0.81414 0.74403 0.61480 0.95587 0.77806 0.85211 0.18694 0.06700 0.13183 1.17441 0.81415 0.74412 0.61641 0.72756 0.90918 0.94946 0.06492 0.14236 0.18273 1.17442 0.81396 0.75536 0.40815 0.89857 0.76243 0.91304 -0.14985 0.18434 -0.26431 1.17441 0.81397 0.75551 0.40624 0.89761 0.76541 0.91249 -0.16029 0.18772 -0.26621 1.17439 0.81401 0.74993 0.55797 0.91903 0.77009 0.92398 0.10365 0.25405 0.13938 1.17439 0.81402 0.75022 0.55939 0.91695 0.76835 0.92561 0.10498 0.25418 0.16727 1.17428 0.81411 0.72243 0.70457 0.87400 0.85740 0.93538 0.11885 0.10514 0.28144 1.17439 0.81401 0.74986 0.56099 0.91809 0.76848 0.92512 0.09385 0.25152 0.16278 1.17439 0.81401 0.74999 0.55738 0.91861 0.76858 0.92452 0.10911 0.25781 0.13596 1.17429 0.81412 0.72273 0.70325 0.87322 0.85823 0.93533 0.11314 0.10569 0.28166 1.17443 0.81397 0.75788 0.39424 0.89911 0.75754 0.91445 -0.16147 0.19211 -0.25647 1.17440 0.81405 0.75182 0.55144 0.91805 0.76779 0.92430 0.09697 0.25576 0.15481 1.17440 0.81405 0.75172 0.55087 0.91578 0.76824 0.92644 0.07400 0.25192 0.17792 1.17442 0.81415 0.75580 0.51953 0.91357 0.75619 0.93226 0.01608 0.24099 0.10448 1.17442 0.81415 0.75574 0.51998 0.91633 0.75672 0.92905 0.03761 0.24398 0.08050 1.17442 0.81418 0.75463 0.53302 0.93162 0.76315 0.90823 0.14481 0.24553 -0.02617 0.51095 0.31200 0.51586 0.28088 0.51402 0.27651 0.50933 0.30156 0.50891 0.30431 0.51514 0.27334 0.51203 0.26230 0.51551 0.26657 0.51357 0.28210 0.51250 0.28520 0.51596 0.27145 0.51206 0.29566 0.51204 0.29528 0.51590 0.27047 0.51643 0.25430 0.51670 0.25382 0.51332 0.26376 0.51327 0.26362 0.51648 0.25450 0.51647 0.25487 0.51319 0.26413 0.51310 0.26480 0.51634 0.25304 0.51633 0.25366 0.51633 0.26069 0.51634 0.26078 0.51603 0.25702</matrix>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="50">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="50">O N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="50">-0.246748 -0.085619 -0.333774 -0.345119 -0.337056 -0.402765 -0.560224 -0.319192 -0.325290 0.503894 0.513137 -0.406480 -0.435363 -0.587603 -0.419092 -0.410368 -0.581655 0.514225 -0.409394 -0.405339 -0.227489 -0.228488 -0.243423 0.177050 0.203264 0.209469 0.189111 0.186778 0.211517 0.225668 0.217913 0.204324 0.202305 0.212588 0.192285 0.192677 0.213625 0.229263 0.229478 0.222920 0.223107 0.229015 0.228652 0.222681 0.222101 0.230618 0.230006 0.222985 0.222878 0.226949</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">-3.56189865e-01 5.23915271e-01 -5.12174117e-02</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-0.9053 1.3317 -0.1302</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.6155</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-148.5525 -147.0570 -128.0639</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">15.8598 1.6201 2.5552</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-7.3280 -5.8325 13.1605 15.8598 1.6201 2.5552</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-284.9001 -1.8301 -1.6628 -6.8695 116.3039 27.8528 -38.6305 0.8638 -0.1423 2.4293</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-22861.4794 -1843.3842 -782.6632 1429.7361 237.7868 35.9370 125.8123 -69.0690 87.0803 -4441.3863 -3556.2529 -425.7676 72.5982 -25.6457 37.6202</array>
                  </list>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:zmat">0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-945.0985824</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">4.409E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">9.53E-6</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-5.4481984,-4.3363481,9.7845465,11.7914003,1.2045416,1.8997105</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C21H27N1O1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.3561899 0.5239153 -0.0512174</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="7.64608628"
                        y3="-2.22322339"
                        z3="0.22322958">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000004115 0.000000773 -0.000001846</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000000093 -0.000006344 -0.000015313</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000017395 -0.000016910 0.000006544</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000008414 -0.000016696 -0.000015093</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000022513 0.000014442 0.000003097</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000010129 -0.000015334 -0.000003599</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000021899 0.000016814 -0.000005378</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000004472 0.000013292 0.000014704</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000019559 -0.000001579 0.000010023</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000000044 -0.000008514 -0.000012671</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000001374 -0.000010155 -0.000031801</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000001316 0.000004254 0.000004043</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000016432 0.000002656 0.000001443</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000017218 0.000034748 0.000006623</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000002660 -0.000018923 0.000008698</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000019764 0.000019660 0.000002515</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000014087 -0.000032931 0.000020030</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000007620 0.000005955 -0.000003684</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000007097 0.000004187 0.000013065</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000009779 -0.000005908 -0.000001554</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000001356 0.000001062 0.000001691</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000003870 -0.000001558 0.000011125</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000002563 -0.000002340 0.000004378</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000006976 0.000002298 -0.000007140</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000001836 0.000008569 -0.000000994</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000001152 0.000015847 -0.000002359</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000001153 0.000006386 0.000003916</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000011213 -0.000009104 0.000002756</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">-0.000011621 -0.000001611 -0.000003173</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">-0.000006795 0.000002074 -0.000002894</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">-0.000000491 0.000001606 -0.000000759</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">0.000004480 0.000000899 0.000000186</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">0.000004480 0.000001910 -0.000009065</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">0.000001733 0.000001029 -0.000009313</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">0.000007818 0.000001558 -0.000003695</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.35" size="3">0.000005974 0.000000374 -0.000001780</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.36" size="3">0.000007240 0.000002481 -0.000001718</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.37" size="3">-0.000001469 -0.000000620 -0.000006403</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.38" size="3">-0.000003768 -0.000006381 0.000002591</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.39" size="3">-0.000011911 0.000011256 -0.000010375</array>
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.44" size="3">0.000005639 0.000002253 0.000006252</array>
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                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.45" size="3">-0.000002642 0.000002853 -0.000000876</array>
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.47" size="3">0.000001869 0.000002027 0.000002604</array>
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                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.48" size="3">0.000000183 -0.000003719 0.000007828</array>
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                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.49" size="3">0.000004488 0.000000111 0.000005948</array>
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                        id="a2"
                        x3="5.52089391"
                        y3="-0.23117266"
                        z3="0.30160352"/>
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                        y3="0.92746778"
                        z3="-0.17202197"/>
                  <atom elementType="C"
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                        x3="6.94190586"
                        y3="0.135753"
                        z3="0.54097782"/>
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                        y3="-1.40355905"
                        z3="-0.60939829"/>
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                        z3="-1.554746"/>
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                        y3="1.03253366"
                        z3="-0.13441059"/>
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                        x3="-1.1634808"
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                        z3="-1.47515344"/>
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                        id="a44"
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               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a24" order="S"/>
                  <bond atomRefs2="a3 a25" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a27" order="S"/>
                  <bond atomRefs2="a4 a26" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a28" order="S"/>
                  <bond atomRefs2="a5 a29" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a31" order="S"/>
                  <bond atomRefs2="a6 a30" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a33" order="S"/>
                  <bond atomRefs2="a7 a32" order="S"/>
                  <bond atomRefs2="a8 a35" order="S"/>
                  <bond atomRefs2="a8 a34" order="S"/>
                  <bond atomRefs2="a9 a36" order="S"/>
                  <bond atomRefs2="a9 a37" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a38" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a39" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a41" order="S"/>
                  <bond atomRefs2="a14 a40" order="S"/>
                  <bond atomRefs2="a15 a42" order="S"/>
                  <bond atomRefs2="a16 a43" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a45" order="S"/>
                  <bond atomRefs2="a17 a44" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a46" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a47" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a48" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a22 a49" order="S"/>
                  <bond atomRefs2="a23 a50" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">282.2307999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C21H27NO/c1-2-5-19(6-3-1)8-11-21-12-9-20(10-13-21)7-4-14-22-15-17-23-18-16-22/h1-3,5-6,9-10,12-13H,4,7-8,11,14-18H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:23,21,22,6,19,20,7,17,12,13,14,15,16,3,4,5,8,9,18,10,11,2,1/E:(2,3)(5,6)(9,10)(12,13)(15,16)(17,18)/CRV:1.3,2.3,3.3,5.3,6.3,9.3,10.3,12.3,13.3,19.3,20.3,21.3/rA:50ONCCCCCCCC3C3C3C3CC3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s3;s6;s1s4;s1s5;s7;;s10;s10;s11;s11s12;s11s13;s14;s17;s18;s18;s19;s20;s21s22;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s12;s13;s14;s14;s15;s16;s17;s17;s19;s20;s21;s22;s23;/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-KIMIK2064</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000189293</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">24-Oct-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">144</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C21H27NO)]</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">
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                        x3="7.64609"
                        y3="-2.22322"
                        z3="0.22323"/>
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                        x3="5.52089"
                        y3="-0.23117"
                        z3="0.3016"/>
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                        id="a3"
                        x3="4.72372"
                        y3="0.92747"
                        z3="-0.17202"/>
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                        id="a4"
                        x3="6.94191"
                        y3="0.13575"
                        z3="0.54098"/>
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                        id="a5"
                        x3="5.44974"
                        y3="-1.40356"
                        z3="-0.6094"/>
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                        id="a6"
                        x3="3.20109"
                        y3="0.69371"
                        z3="-0.1046"/>
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                        x3="2.40617"
                        y3="1.98067"
                        z3="-0.46148"/>
                  <atom elementType="C"
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                        x3="7.70575"
                        y3="-1.06228"
                        z3="1.12707"/>
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                        x3="6.23854"
                        y3="-2.58286"
                        z3="-0.01642"/>
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                        id="a10"
                        x3="0.90015"
                        y3="1.77454"
                        z3="-0.38808"/>
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                        id="a11"
                        x3="-1.9342"
                        y3="1.31767"
                        z3="-0.22611"/>
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                        id="a12"
                        x3="0.22756"
                        y3="1.78306"
                        z3="0.86143"/>
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                        id="a13"
                        x3="0.1295"
                        y3="1.53876"
                        z3="-1.55475"/>
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                        id="a14"
                        x3="-3.4249"
                        y3="1.03253"
                        z3="-0.13441"/>
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                        id="a15"
                        x3="-1.16348"
                        y3="1.55909"
                        z3="0.94072"/>
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                        x3="-1.26288"
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                        z3="-1.47515"/>
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                        id="a17"
                        x3="-3.72864"
                        y3="-0.49677"
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                        id="a18"
                        x3="-5.21908"
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                        x3="-5.86135"
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                        id="a20"
                        x3="-6.01085"
                        y3="-0.95993"
                        z3="-1.05219"/>
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                        x3="-7.25419"
                        y3="-1.04081"
                        z3="1.47761"/>
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                        id="a22"
                        x3="-7.40396"
                        y3="-1.17773"
                        z3="-0.95759"/>
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                        id="a23"
                        x3="-8.03148"
                        y3="-1.21788"
                        z3="0.30938"/>
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                        id="a24"
                        x3="5.00801"
                        y3="1.22443"
                        z3="-1.2169"/>
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                        id="a25"
                        x3="4.97447"
                        y3="1.78715"
                        z3="0.48138"/>
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                        id="a26"
                        x3="6.97816"
                        y3="0.9795"
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                        x3="7.44829"
                        y3="0.4619"
                        z3="-0.40351"/>
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                        x3="2.93736"
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                        y3="-0.11342"
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                        id="a32"
                        x3="2.6931"
                        y3="2.31112"
                        z3="-1.47929"/>
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                        x3="2.7117"
                        y3="2.78765"
                        z3="0.2348"/>
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                        y3="-0.83377"
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                        x3="7.26984"
                        y3="-1.33278"
                        z3="2.11316"/>
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                        x3="5.76604"
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                        id="a37"
                        x3="6.26729"
                        y3="-3.43398"
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                        id="a38"
                        x3="0.79936"
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                        id="a39"
                        x3="0.62454"
                        y3="1.54057"
                        z3="-2.53426"/>
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                        id="a40"
                        x3="-3.8648"
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                        z3="0.73637"/>
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                        x3="-3.94878"
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                        z3="-1.03292"/>
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                        id="a42"
                        x3="-1.66245"
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                        id="a43"
                        x3="-1.83857"
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                        z3="-2.39411"/>
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                        id="a44"
                        x3="-3.19707"
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                        id="a45"
                        x3="-3.29726"
                        y3="-1.01792"
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                        id="a46"
                        x3="-5.26312"
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                        id="a47"
                        x3="-5.52968"
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                        x3="-7.73182"
                        y3="-1.07699"
                        z3="2.46356"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-7.9981"
                        y3="-1.32024"
                        z3="-1.86765"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-9.11114"
                        y3="-1.38956"
                        z3="0.38544"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a24" order="S"/>
                  <bond atomRefs2="a3 a25" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a27" order="S"/>
                  <bond atomRefs2="a4 a26" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a28" order="S"/>
                  <bond atomRefs2="a5 a29" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a31" order="S"/>
                  <bond atomRefs2="a6 a30" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a33" order="S"/>
                  <bond atomRefs2="a7 a32" order="S"/>
                  <bond atomRefs2="a8 a35" order="S"/>
                  <bond atomRefs2="a8 a34" order="S"/>
                  <bond atomRefs2="a9 a36" order="S"/>
                  <bond atomRefs2="a9 a37" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a38" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a39" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a41" order="S"/>
                  <bond atomRefs2="a14 a40" order="S"/>
                  <bond atomRefs2="a15 a42" order="S"/>
                  <bond atomRefs2="a16 a43" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a45" order="S"/>
                  <bond atomRefs2="a17 a44" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a46" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a47" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a48" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a22 a49" order="S"/>
                  <bond atomRefs2="a23 a50" order="S"/>
               </bondArray>
               <formula concise="C 21 H 27 N 1 O 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">282.2307999999998</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/C21H27NO/c1-2-5-19(6-3-1)8-11-21-12-9-20(10-13-21)7-4-14-22-15-17-23-18-16-22/h1-3,5-6,9-10,12-13H,4,7-8,11,14-18H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:23,21,22,6,19,20,7,17,12,13,14,15,16,3,4,5,8,9,18,10,11,2,1/E:(2,3)(5,6)(9,10)(12,13)(15,16)(17,18)/CRV:1.3,2.3,3.3,5.3,6.3,9.3,10.3,12.3,13.3,19.3,20.3,21.3/rA:50ONCCCCCCCC3C3C3C3CC3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s3;s6;s1s4;s1s5;s7;;s10;s10;s11;s11s12;s11s13;s14;s17;s18;s18;s19;s20;s21s22;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s12;s13;s14;s14;s15;s16;s17;s17;s19;s20;s21;s22;s23;/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-3882.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=000189293-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000189293</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="50">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="50">16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="50">15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="50">0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="50">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000219 0.000050 0.073915 0.024441</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">-2.169802e-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">1674.0824493148</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">284</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">660</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">284</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">84</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">84</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">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</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.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="7.646086"
                                 y3="-2.223223"
                                 z3="0.22323">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="5.520894"
                                 y3="-0.231173"
                                 z3="0.301604">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="4.723722"
                                 y3="0.927468"
                                 z3="-0.172022">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="6.941906"
                                 y3="0.135753"
                                 z3="0.540978">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="5.44974"
                                 y3="-1.403559"
                                 z3="-0.609398">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="3.201091"
                                 y3="0.693707"
                                 z3="-0.104599">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.406166"
                                 y3="1.98067"
                                 z3="-0.461477">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="7.705751"
                                 y3="-1.062278"
                                 z3="1.127074">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="6.238544"
                                 y3="-2.582862"
                                 z3="-0.016423">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.900148"
                                 y3="1.774535"
                                 z3="-0.388075">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.934199"
                                 y3="1.31767"
                                 z3="-0.226108">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.227558"
                                 y3="1.783056"
                                 z3="0.86143">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.129501"
                                 y3="1.538763"
                                 z3="-1.554746">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.424899"
                                 y3="1.032534"
                                 z3="-0.134411">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-1.163481"
                                 y3="1.559088"
                                 z3="0.940724">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-1.262875"
                                 y3="1.313351"
                                 z3="-1.475153">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.728639"
                                 y3="-0.496769"
                                 z3="0.004507">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-5.219083"
                                 y3="-0.778782"
                                 z3="0.111843">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-5.861348"
                                 y3="-0.823502"
                                 z3="1.376541">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-6.010851"
                                 y3="-0.959934"
                                 z3="-1.05219">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-7.254187"
                                 y3="-1.040812"
                                 z3="1.477611">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-7.403962"
                                 y3="-1.177727"
                                 z3="-0.957585">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-8.031485"
                                 y3="-1.217884"
                                 z3="0.309383">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="5.008008"
                                 y3="1.224429"
                                 z3="-1.216902">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="4.974473"
                                 y3="1.787153"
                                 z3="0.481376">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="6.978159"
                                 y3="0.979501"
                                 z3="1.256453">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="7.448288"
                                 y3="0.461896"
                                 z3="-0.403514">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="5.863341"
                                 y3="-1.15551"
                                 z3="-1.621126">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="4.395534"
                                 y3="-1.708359"
                                 z3="-0.73734">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="2.937363"
                                 y3="0.359952"
                                 z3="0.916767">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="2.89182"
                                 y3="-0.113416"
                                 z3="-0.796092">
                              <property dictRef="g:atomicType">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="2.693101"
                                 y3="2.311118"
                                 z3="-1.479294">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="2.711702"
                                 y3="2.787646"
                                 z3="0.234802">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="8.778113"
                                 y3="-0.83377"
                                 z3="1.244374">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="7.269844"
                                 y3="-1.332776"
                                 z3="2.113162">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="5.766038"
                                 y3="-2.899191"
                                 z3="0.938646">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="6.267286"
                                 y3="-3.433983"
                                 z3="-0.716879">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="0.799364"
                                 y3="1.97686"
                                 z3="1.778112">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="0.624543"
                                 y3="1.540573"
                                 z3="-2.534259">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-3.864795"
                                 y3="1.555063"
                                 z3="0.736371">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-3.948778"
                                 y3="1.410954"
                                 z3="-1.032923">
                              <property dictRef="g:atomicType">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-1.662447"
                                 y3="1.58152"
                                 z3="1.918139">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-1.838567"
                                 y3="1.143179"
                                 z3="-2.394111">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-3.197071"
                                 y3="-0.87653"
                                 z3="0.897716">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-3.297261"
                                 y3="-1.017925"
                                 z3="-0.871437">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-5.263123"
                                 y3="-0.693768"
                                 z3="2.28756">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-5.529679"
                                 y3="-0.936714"
                                 z3="-2.038495">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-7.731817"
                                 y3="-1.076987"
                                 z3="2.463564">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-7.998097"
                                 y3="-1.320244"
                                 z3="-1.867651">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-9.111138"
                                 y3="-1.389562"
                                 z3="0.385442">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a24" order="S"/>
                           <bond atomRefs2="a3 a25" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a27" order="S"/>
                           <bond atomRefs2="a4 a26" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a28" order="S"/>
                           <bond atomRefs2="a5 a29" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a31" order="S"/>
                           <bond atomRefs2="a6 a30" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a33" order="S"/>
                           <bond atomRefs2="a7 a32" order="S"/>
                           <bond atomRefs2="a8 a35" order="S"/>
                           <bond atomRefs2="a8 a34" order="S"/>
                           <bond atomRefs2="a9 a36" order="S"/>
                           <bond atomRefs2="a9 a37" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a38" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a39" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a41" order="S"/>
                           <bond atomRefs2="a14 a40" order="S"/>
                           <bond atomRefs2="a15 a42" order="S"/>
                           <bond atomRefs2="a16 a43" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a45" order="S"/>
                           <bond atomRefs2="a17 a44" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a46" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a47" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a48" order="S"/>
                           <bond atomRefs2="a22 a23" order="S"/>
                           <bond atomRefs2="a22 a49" order="S"/>
                           <bond atomRefs2="a23 a50" order="S"/>
                        </bondArray>
                        <formula concise="C 21 H 27 N 1 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">282.2307999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C21H27NO/c1-2-5-19(6-3-1)8-11-21-12-9-20(10-13-21)7-4-14-22-15-17-23-18-16-22/h1-3,5-6,9-10,12-13H,4,7-8,11,14-18H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:23,21,22,6,19,20,7,17,12,13,14,15,16,3,4,5,8,9,18,10,11,2,1/E:(2,3)(5,6)(9,10)(12,13)(15,16)(17,18)/CRV:1.3,2.3,3.3,5.3,6.3,9.3,10.3,12.3,13.3,19.3,20.3,21.3/rA:50ONCCCCCCCC3C3C3C3CC3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s3;s6;s1s4;s1s5;s7;;s10;s10;s11;s11s12;s11s13;s14;s17;s18;s18;s19;s20;s21s22;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s12;s13;s14;s14;s15;s16;s17;s17;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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4.815192 1.777139 0.000000 10.197920 7.582838 6.751275 8.832990 8.116794 5.341693 4.730275 9.766196 9.138395 3.452937 2.177444 2.174711 3.908176 2.760541 1.097639 3.427244 3.500060 4.635018 4.869110 5.847261 6.191789 6.989151 7.140686 7.379090 6.793768 8.686790 9.468322 8.755296 7.387422 4.863458 5.566076 5.571863 4.839581 10.737452 9.397711 8.730325 9.745730 2.497281 5.005582 2.499522 3.737000 0.000000 10.399124 7.957222 6.931655 9.312699 7.924045 5.553561 4.738589 10.409457 9.207416 3.453021 2.177115 3.908563 2.175847 2.763139 3.427805 1.097663 3.466291 4.626189 5.853923 4.861254 7.006353 6.198696 7.157914 6.947518 7.422981 9.544007 9.522200 8.074705 7.052671 5.863861 5.148714 4.768332 5.506397 11.395648 10.459876 9.234611 9.458772 5.006111 2.498895 3.751688 2.525377 4.338048 0.000000 10.947263 8.762120 8.193760 10.195628 8.792980 6.663839 6.434847 10.906816 9.632136 5.046643 2.769899 4.336219 4.786887 2.182136 3.173259 3.763934 1.106619 2.171562 2.707482 3.424390 4.101641 4.607689 4.882030 8.729774 8.604805 10.349341 10.807787 9.408159 7.811082 6.257838 6.365997 7.106715 6.984214 11.980277 10.547122 9.188588 9.935871 4.988830 5.676757 2.526763 3.086262 3.072189 4.094006 0.000000 11.063810 8.930558 8.283110 10.400309 8.759418 6.763601 6.456680 11.183125 9.701116 5.064555 2.780178 4.824176 4.329695 2.182632 3.804989 3.152467 1.106783 2.171964 3.415516 2.720222 4.601719 4.110712 4.883359 8.609587 8.838560 10.681848 10.857055 9.192257 7.724880 6.630743 6.255281 6.880149 7.198178 12.260719 10.985020 9.431805 9.866194 5.724612 4.969048 3.086650 2.519922 4.148670 3.019386 1.777620 0.000000 13.162385 10.975110 10.412253 12.357240 11.120324 8.904517 8.574836 13.025906 11.881303 7.158034 4.630998 6.189999 6.987697 3.496445 4.867894 5.847095 2.757858 2.177823 1.097570 3.432764 2.177336 3.917700 3.442631 11.020747 10.687640 12.398064 13.044440 11.802086 10.171975 8.380774 8.737781 9.301614 8.940464 14.080630 12.550458 11.328100 12.226437 6.644211 7.931383 3.068998 4.145234 4.275310 6.084406 2.496726 3.734830 0.000000 13.430238 11.317642 10.587310 12.780622 11.081873 9.089806 8.600916 13.609306 12.053616 7.170595 4.614593 6.996606 6.195831 3.454500 5.845379 4.856518 2.758832 2.178386 3.432971 1.097663 3.917622 2.177014 3.442473 10.788346 11.140306 13.075725 13.155109 11.402762 10.039835 9.061220 8.552370 8.858625 9.325186 14.679943 13.461832 11.845164 12.130598 7.944318 6.652607 4.084198 3.003659 6.078811 4.251673 3.750469 2.520379 4.341063 0.000000 15.582453 13.454509 12.888158 14.848745 13.538951 11.369226 10.985619 15.495320 14.268461 9.527531 6.825034 8.608039 9.208110 5.454273 7.239542 7.941940 4.733820 3.454468 2.178194 3.916114 1.096149 3.438299 2.179484 13.459030 13.175059 14.902002 15.524944 14.195745 12.558545 10.876064 11.154169 11.649219 11.356490 16.556671 15.007933 13.705396 14.548042 9.087182 10.082589 4.986456 5.720722 6.648489 7.953398 4.801665 5.548964 2.504453 5.013743 0.000000 15.809099 13.735169 13.029660 15.202799 13.506830 11.514606 11.005546 15.988926 14.411912 9.536538 6.813524 9.205420 8.621466 5.427138 7.930290 7.242451 4.734064 3.454634 3.916278 2.178060 3.438352 1.096142 2.179695 13.268670 13.544793 15.470523 15.617635 13.864609 12.451117 11.408783 11.008858 11.297758 11.661684 17.069346 15.778373 14.135763 14.466973 10.077589 9.109257 5.668554 4.955118 7.930504 6.654729 5.558236 4.814738 5.013814 2.503871 4.346206 0.000000 16.778732 14.678053 14.038616 16.126097 14.594830 12.496845 12.030130 16.836416 15.401240 10.527853 7.694904 9.874377 9.885789 6.202428 8.495183 8.506632 5.469322 3.949177 3.444392 3.444292 2.182367 2.182440 1.095860 14.448209 14.439708 16.286086 16.681275 15.110133 13.557008 12.186447 12.128296 12.510489 12.539988 17.918481 16.471940 14.963802 15.552836 10.558900 10.577988 6.026449 6.041904 8.164526 8.187245 5.958340 5.959784 4.348494 4.348263 2.513726 2.513980 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C21H27NO</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="-7.424503"
                                 y3="2.107767"
                                 z3="-0.242979">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-5.27747"
                                 y3="0.193773"
                                 z3="0.223627">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-4.463949"
                                 y3="-1.023879"
                                 z3="-0.016707">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-6.695861"
                                 y3="-0.13847"
                                 z3="0.52194">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-5.213279"
                                 y3="1.171854"
                                 z3="-0.893831">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.94457"
                                 y3="-0.762619"
                                 z3="0.012008">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.132653"
                                 y3="-2.08401"
                                 z3="-0.089268">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-7.477285"
                                 y3="1.139696"
                                 z3="0.865326">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-6.019496"
                                 y3="2.432637"
                                 z3="-0.540238">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.629613"
                                 y3="-1.848934"
                                 z3="-0.049494">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.198181"
                                 y3="-1.33433"
                                 z3="0.035608">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.034334"
                                 y3="-1.610804"
                                 z3="1.181838">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.146398"
                                 y3="-1.830244"
                                 z3="-1.236113">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.684882"
                                 y3="-1.018411"
                                 z3="0.078208">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.422162"
                                 y3="-1.358532"
                                 z3="1.22346">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="1.535544"
                                 y3="-1.57648"
                                 z3="-1.194467">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.9703"
                                 y3="0.512999"
                                 z3="-0.075558">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="5.456671"
                                 y3="0.82883"
                                 z3="-0.017011">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="6.089588"
                                 y3="1.121738"
                                 z3="1.218944">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="6.254403"
                                 y3="0.79467"
                                 z3="-1.190529">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="7.479139"
                                 y3="1.371647"
                                 z3="1.28322">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="7.644265"
                                 y3="1.043825"
                                 z3="-1.13269">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="8.262477"
                                 y3="1.332504"
                                 z3="0.106295">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-4.737587"
                                 y3="-1.518039"
                                 z3="-0.987123">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-4.709475"
                                 y3="-1.746343"
                                 z3="0.787424">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-6.72752"
                                 y3="-0.83079"
                                 z3="1.38497">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-7.191942"
                                 y3="-0.644908"
                                 z3="-0.345402">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-5.617005"
                                 y3="0.730414"
                                 z3="-1.841631">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-4.161731"
                                 y3="1.459784"
                                 z3="-1.072622">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-2.691742"
                                 y3="-0.237079"
                                 z3="0.952231">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-2.639669"
                                 y3="-0.098281"
                                 z3="-0.819226">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-2.408748"
                                 y3="-2.605916"
                                 z3="-1.026746">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-2.433854"
                                 y3="-2.747244"
                                 z3="0.746654">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-8.547778"
                                 y3="0.924399"
                                 z3="1.01904">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-7.051332"
                                 y3="1.598562"
                                 z3="1.78378">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-5.55725"
                                 y3="2.931035"
                                 z3="0.3392">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-6.053014"
                                 y3="3.134246"
                                 z3="-1.390233">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-0.541593"
                                 y3="-1.633464"
                                 z3="2.115981">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-0.341776"
                                 y3="-2.024851"
                                 z3="-2.199612">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="4.124611"
                                 y3="-1.359899"
                                 z3="1.034675">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="4.219244"
                                 y3="-1.554576"
                                 z3="-0.729231">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="1.914548"
                                 y3="-1.188071"
                                 z3="2.189539">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="2.11564"
                                 y3="-1.577403"
                                 z3="-2.12632">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="3.428271"
                                 y3="1.049374"
                                 z3="0.726384">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="3.53914"
                                 y3="0.852262"
                                 z3="-1.036791">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="5.486558"
                                 y3="1.160561"
                                 z3="2.135191">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="5.780387"
                                 y3="0.577925"
                                 z3="-2.156549">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="7.949469"
                                 y3="1.600998"
                                 z3="2.246408">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="8.243055"
                                 y3="1.017681"
                                 z3="-2.050457">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="9.339561"
                                 y3="1.528956"
                                 z3="0.153259">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a24" order="S"/>
                           <bond atomRefs2="a3 a25" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a27" order="S"/>
                           <bond atomRefs2="a4 a26" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a28" order="S"/>
                           <bond atomRefs2="a5 a29" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a31" order="S"/>
                           <bond atomRefs2="a6 a30" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a33" order="S"/>
                           <bond atomRefs2="a7 a32" order="S"/>
                           <bond atomRefs2="a8 a35" order="S"/>
                           <bond atomRefs2="a8 a34" order="S"/>
                           <bond atomRefs2="a9 a36" order="S"/>
                           <bond atomRefs2="a9 a37" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a38" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a39" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a41" order="S"/>
                           <bond atomRefs2="a14 a40" order="S"/>
                           <bond atomRefs2="a15 a42" order="S"/>
                           <bond atomRefs2="a16 a43" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a45" order="S"/>
                           <bond atomRefs2="a17 a44" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a46" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a47" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a48" order="S"/>
                           <bond atomRefs2="a22 a23" order="S"/>
                           <bond atomRefs2="a22 a49" order="S"/>
                           <bond atomRefs2="a23 a50" order="S"/>
                        </bondArray>
                        <formula concise="C 21 H 27 N 1 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">282.2307999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C21H27NO/c1-2-5-19(6-3-1)8-11-21-12-9-20(10-13-21)7-4-14-22-15-17-23-18-16-22/h1-3,5-6,9-10,12-13H,4,7-8,11,14-18H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:23,21,22,6,19,20,7,17,12,13,14,15,16,3,4,5,8,9,18,10,11,2,1/E:(2,3)(5,6)(9,10)(12,13)(15,16)(17,18)/CRV:1.3,2.3,3.3,5.3,6.3,9.3,10.3,12.3,13.3,19.3,20.3,21.3/rA:50ONCCCCCCCC3C3C3C3CC3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s3;s6;s1s4;s1s5;s7;;s10;s10;s11;s11s12;s11s13;s14;s17;s18;s18;s19;s20;s21s22;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s12;s13;s14;s14;s15;s16;s17;s17;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.6074285 0.0590545 0.0565436</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= 18528 NPrTT= 93229 LenC2= 13485 LenP2D= 41401.</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= 284 RedAO= T EigKep= 8.41D-04 NBF= 284</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 284</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= 254 256 256 256 256 MxSgAt= 50 MxSgA2= 50.</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">-944.743015030912</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-944.875704316440</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.132689285528</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-945.090188451806</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.214484135366</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-945.091024980679</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000836528873</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-945.098382683458</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.007357702779</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-945.098515491327</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000132807868</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-945.098528437375</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000012946049</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-945.098409866706</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000118570669</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-945.098414306126</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004439421</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-945.098412837775</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001468351</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-945.098414723987</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001886212</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-945.098414730305</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000006318</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-945.098414730933</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000628</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-945.098414730991</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000058</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-945.098414731000</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000009</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">-945.098414731</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">15</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.400605580310e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.544108283923e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.984866861846e+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=      264502 IEndB=      264502 NGot=   402653184 MDV=   402486263</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402486263 LenY=   402405166</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=    50.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     51 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="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= 402652396 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= 600000000 NMat= 153 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= 153 NMatS0= 153 NMatT0= 0 NMatD0= 153 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 153 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">150 vectors produced by pass 0 Test12= 1.68D-14 1.00D-09 XBig12= 4.52D+02 1.06D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 150 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">150 vectors produced by pass 1 Test12= 1.68D-14 1.00D-09 XBig12= 1.15D+02 2.24D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">150 vectors produced by pass 2 Test12= 1.68D-14 1.00D-09 XBig12= 3.52D-01 5.15D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">150 vectors produced by pass 3 Test12= 1.68D-14 1.00D-09 XBig12= 6.69D-05 7.48D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">77 vectors produced by pass 4 Test12= 1.68D-14 1.00D-09 XBig12= 2.08D-08 1.51D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 5 Test12= 1.68D-14 1.00D-09 XBig12= 1.63D-12 7.60D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">1 vectors produced by pass 6 Test12= 1.68D-14 1.00D-09 XBig12= 7.55D-16 1.80D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 2.13D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 681 with 153 vectors.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">FullF1: Do perturbations 1 to 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Isotropic polarizability for W= 0.000000 236.38 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">334.696 23.331 162.335 -5.581 5.430 212.115</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">491.912 46.214 248.390 -8.189 18.954 442.552</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">PT5726.700S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-10-24T16:01:07.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="84">-18.75461 -13.99147 -9.93575 -9.93566 -9.91972 -9.91948 -9.91825 -9.91192 -9.91023 -9.90955 -9.90429 -9.90424 -9.90301 -9.90178 -9.90174 -9.90115 -9.90094 -9.90081 -9.90046 -9.89993 -9.89946 -9.89927 -9.89370 -0.92808 -0.83720 -0.77957 -0.77390 -0.73038 -0.70949 -0.69510 -0.68262 -0.67086 -0.67012 -0.65166 -0.62545 -0.58960 -0.58284 -0.56215 -0.54639 -0.54243 -0.52977 -0.51816 -0.50863 -0.49938 -0.45651 -0.45086 -0.43438 -0.43306 -0.42041 -0.41673 -0.41077 -0.40818 -0.40641 -0.40062 -0.39694 -0.37524 -0.37316 -0.37047 -0.36840 -0.36215 -0.36163 -0.35833 -0.34894 -0.34167 -0.33464 -0.32756 -0.32027 -0.31350 -0.31159 -0.30860 -0.30343 -0.29700 -0.29625 -0.29230 -0.28671 -0.28289 -0.28149 -0.25262 -0.22326 -0.22234 -0.21827 -0.20521 -0.19897 -0.16725</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="200">-0.03904 -0.03571 -0.03500 -0.02637 0.05479 0.07669 0.08279 0.08556 0.08631 0.09272 0.09737 0.09952 0.10653 0.10798 0.11475 0.11577 0.12647 0.12740 0.13187 0.13259 0.13430 0.13715 0.14038 0.14951 0.15066 0.15255 0.15547 0.15971 0.16351 0.16438 0.16694 0.17125 0.17764 0.17860 0.18100 0.18846 0.19311 0.19598 0.20084 0.20223 0.20597 0.20839 0.21105 0.22134 0.22361 0.23123 0.23439 0.23779 0.24314 0.24901 0.26249 0.26660 0.26905 0.27749 0.28691 0.29163 0.29775 0.30038 0.30558 0.31060 0.31659 0.32171 0.32827 0.33021 0.33334 0.33718 0.33844 0.34360 0.34471 0.34873 0.35706 0.35899 0.36891 0.36913 0.37235 0.37262 0.37959 0.37996 0.39218 0.39518 0.39828 0.40064 0.40422 0.40937 0.41249 0.42201 0.42344 0.43142 0.43315 0.44370 0.44482 0.44781 0.45520 0.45735 0.46108 0.46684 0.48066 0.48700 0.49308 0.50051 0.51009 0.52053 0.53869 0.54545 0.55633 0.58219 0.59123 0.60143 0.61229 0.61519 0.63123 0.63923 0.65337 0.66210 0.67169 0.69290 0.70594 0.71489 0.72311 0.74915 0.75987 0.76587 0.78469 0.79175 0.80768 0.83713 0.85345 0.87053 0.87895 0.90622 0.91428 0.91854 0.92158 0.92389 0.92952 0.94166 0.96092 0.96527 0.97790 0.99088 0.99726 1.00486 1.01630 1.02437 1.03509 1.03748 1.05015 1.05678 1.07032 1.09167 1.09630 1.10112 1.11905 1.12876 1.13415 1.14286 1.15557 1.15813 1.17182 1.18108 1.19147 1.20358 1.21803 1.22801 1.26999 1.28671 1.29213 1.32556 1.33602 1.41123 1.41500 1.43748 1.47304 1.48931 1.51481 1.56318 1.71086 22.30316 22.37533 22.47302 22.52593 22.54017 22.55483 22.55593 22.56754 22.58198 22.60498 22.62445 22.64636 22.65391 22.67250 22.67792 22.67946 22.68800 22.69689 22.72623 22.77902 22.79523 31.54530 41.52679</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="50">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="50">O N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="50">-0.246749 -0.085512 -0.333818 -0.345132 -0.337024 -0.402779 -0.560141 -0.319201 -0.325326 0.504048 0.513409 -0.406695 -0.435319 -0.587687 -0.419127 -0.410471 -0.581717 0.514588 -0.409536 -0.405395 -0.227456 -0.228560 -0.243403 0.177037 0.203285 0.209467 0.189070 0.186762 0.211506 0.225670 0.217894 0.204306 0.202276 0.212602 0.192276 0.192664 0.213644 0.229327 0.229424 0.222906 0.223085 0.229012 0.228647 0.222648 0.222085 0.230622 0.229988 0.222959 0.222909 0.226929</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="23">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="23">O N C C C C C C C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="23">-0.246749 -0.085512 0.046505 0.053405 0.061244 0.040786 -0.153558 0.085677 0.080981 0.504048 0.513409 -0.177367 -0.205894 -0.141695 -0.190115 -0.181824 -0.136984 0.514588 -0.178913 -0.175407 -0.004497 -0.005651 -0.016474</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">3.62451542e-01 -5.19514572e-01 5.11394504e-02</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">3.34696214e+02 2.33311755e+01 1.62335087e+02 -5.58070413e+00 5.42967259e+00 2.12115439e+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">-23.5043 -13.2028 -5.7283 -0.0011 -0.0009 -0.0006 2.9975 8.8585 12.7206</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="144">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="144">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="144">-18.5286 6.1606 12.3113 16.7157 30.5154 43.1076 50.9129 65.9474 86.6938 99.5740 135.2692 158.1338 192.7169 240.1281 248.2586 267.0935 275.5872 307.5706 334.5750 352.6369 381.3454 391.4996 403.4991 405.6229 422.6993 455.4845 468.6239 491.1330 512.6004 549.7121 593.2209 614.7118 617.4838 638.7543 704.2214 720.9698 754.5265 756.3669 758.7852 777.5859 784.6983 805.4458 820.7217 823.8077 840.5318 848.0873 853.4450 854.5059 864.6660 900.4539 916.9940 954.1202 972.1543 975.2313 982.0696 989.8860 991.8572 996.9255 1001.3929 1013.1319 1025.9759 1026.2393 1030.3065 1048.4478 1052.4720 1057.2506 1076.0808 1087.8637 1099.1285 1117.2688 1130.3355 1139.1731 1144.6953 1171.5352 1186.0793 1187.1359 1189.8489 1189.9313 1214.5299 1217.0717 1219.9937 1240.6296 1262.3345 1265.4155 1265.7367 1265.9821 1277.4206 1291.2914 1295.5006 1318.9975 1319.2400 1326.6397 1329.2559 1332.8029 1345.8364 1363.4662 1373.2475 1379.7220 1382.0475 1390.1390 1409.7892 1439.5738 1443.9507 1446.6126 1449.9440 1456.6174 1465.8635 1472.2235 1472.9997 1483.1959 1486.7135 1488.3527 1506.6588 1582.0028 1592.4975 1613.5621 1623.6526 2827.2708 2850.4286 2865.1559 2954.0559 2958.1019 2970.9594 2985.4034 2989.9301 2994.3197 2999.2558 3020.7390 3022.9170 3033.2089 3043.6023 3060.3519 3060.5448 3079.0798 3082.3822 3105.7461 3107.5936 3112.6555 3113.8235 3127.8952 3130.3532 3134.8935 3142.2373 3161.2303</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="144">3.1730 3.6276 3.8789 5.1816 3.9464 2.8815 4.8549 3.1365 3.9856 2.4397 4.2115 4.5566 3.1740 1.8123 4.5626 3.7558 2.1818 2.3232 2.3866 3.7899 2.5065 1.9777 2.8148 2.8406 4.6893 3.7490 2.8729 4.0832 3.8976 3.1865 2.1746 2.9029 6.3609 6.6598 1.8622 2.8962 3.0428 1.2204 1.9577 4.2927 1.1912 3.9853 2.3209 2.8958 1.5949 1.3229 1.2520 1.3454 2.4353 2.2502 1.5317 1.4152 1.3859 1.3947 1.6646 6.3001 1.4073 2.8422 3.5806 2.9452 2.4917 2.2109 3.1666 1.8908 2.1561 2.2185 1.5603 3.2081 1.9210 1.4759 2.1181 2.1660 1.2028 1.0515 1.1140 1.5467 1.1252 1.0631 3.0816 2.9790 1.8227 1.2603 1.2912 1.3708 1.4055 1.2687 1.2348 1.1638 1.3464 1.2886 1.3441 1.2524 1.2999 1.3930 1.2701 1.4166 1.2648 5.8920 7.6940 1.4559 2.6682 2.1797 1.0824 1.0797 1.0959 1.0948 1.0806 1.1301 1.1004 2.2310 1.1007 1.1007 2.7171 6.5351 6.0450 6.1712 6.4856 1.0702 1.0709 1.0690 1.0665 1.0666 1.0592 1.0590 1.0665 1.0598 1.0797 1.1004 1.0896 1.1011 1.0887 1.1040 1.1046 1.0962 1.0979 1.0867 1.0868 1.0872 1.0867 1.0962 1.0906 1.0972 1.0957 1.1014</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="144">0.0006 0.0001 0.0003 0.0009 0.0022 0.0032 0.0074 0.0080 0.0176 0.0143 0.0454 0.0671 0.0695 0.0616 0.1657 0.1579 0.0976 0.1295 0.1574 0.2777 0.2148 0.1786 0.2700 0.2754 0.4936 0.4583 0.3717 0.5803 0.6034 0.5673 0.4509 0.6463 1.4290 1.6009 0.5441 0.8870 1.0206 0.4114 0.6641 1.5293 0.4322 1.5233 0.9211 1.1579 0.6639 0.5606 0.5373 0.5788 1.0727 1.0749 0.7588 0.7591 0.7717 0.7815 0.9459 3.6372 0.8157 1.6643 2.1155 1.7812 1.5453 1.3719 1.9805 1.2246 1.4071 1.4611 1.0645 2.2369 1.3673 1.0855 1.5945 1.6561 0.9286 0.8503 0.9233 1.2843 0.9386 0.8869 2.6782 2.5999 1.5984 1.1429 1.2122 1.2933 1.3267 1.1980 1.1872 1.1433 1.3314 1.3209 1.3783 1.2986 1.3533 1.4579 1.3555 1.5517 1.4053 6.6084 8.6587 1.6577 3.1245 2.6615 1.3296 1.3312 1.3574 1.3687 1.3680 1.4431 1.4067 2.8917 1.4334 1.4365 3.6340 9.6364 9.0324 9.4665 10.0737 5.0402 5.1266 5.1702 5.4834 5.4987 5.5083 5.5612 5.6173 5.5983 5.7222 5.9159 5.8665 5.9685 5.9422 6.0920 6.0959 6.1232 6.1460 6.1755 6.1839 6.2061 6.2081 6.3187 6.2963 6.3532 6.3743 6.4852</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="144">0.0656 0.0079 0.0126 0.0283 0.0342 0.0294 0.3031 0.3467 0.3396 0.1164 1.3312 0.8875 1.7606 2.0408 1.4116 3.0949 0.9582 12.5445 0.5580 1.1031 0.0511 0.0953 0.0001 0.0082 1.8155 1.2610 0.8714 1.4218 11.6221 35.9943 16.9156 1.8572 0.0554 0.0344 45.0702 11.3836 10.8137 2.9271 27.0952 1.5587 0.2080 18.4270 23.4575 29.7698 0.4924 0.5005 0.0443 0.8283 15.2414 11.7671 2.2555 0.0058 0.0087 0.0182 0.1729 0.1086 0.0876 24.5042 0.0934 6.0116 22.0004 2.6695 4.0604 16.0310 15.7803 0.4769 5.9540 38.5138 6.9800 4.8077 49.1328 18.8952 14.6378 0.1578 0.1258 1.5406 0.7760 2.3178 0.1082 0.0113 0.2504 26.7923 2.8021 3.0357 14.6419 2.8066 2.0094 2.1523 12.9033 0.0301 0.5395 0.2041 8.1381 1.3411 12.3669 2.1888 2.8438 0.3099 0.2237 8.2613 3.3025 6.1071 2.4826 1.0525 20.1223 3.2755 0.6384 0.5186 0.1652 21.8576 10.3444 14.2240 47.0280 0.0967 1.6974 15.1844 1.0266 62.3175 52.8134 164.7297 30.8047 102.4811 32.2183 0.6330 11.8414 65.4929 40.2549 9.6610 45.6514 0.0422 42.1108 15.5503 60.6292 43.8831 37.5056 2.5444 38.0405 9.3504 8.9164 45.7148 10.1750 0.7088 46.5494 28.3317</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="50">8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
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                  <bond atomRefs2="a21 a48" order="S"/>
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                  <bond atomRefs2="a22 a49" order="S"/>
                  <bond atomRefs2="a23 a50" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">282.2307999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C21H27NO/c1-2-5-19(6-3-1)8-11-21-12-9-20(10-13-21)7-4-14-22-15-17-23-18-16-22/h1-3,5-6,9-10,12-13H,4,7-8,11,14-18H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:23,21,22,6,19,20,7,17,12,13,14,15,16,3,4,5,8,9,18,10,11,2,1/E:(2,3)(5,6)(9,10)(12,13)(15,16)(17,18)/CRV:1.3,2.3,3.3,5.3,6.3,9.3,10.3,12.3,13.3,19.3,20.3,21.3/rA:50ONCCCCCCCC3C3C3C3CC3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s3;s6;s1s4;s1s5;s7;;s10;s10;s11;s11s12;s11s13;s14;s17;s18;s18;s19;s20;s21s22;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s12;s13;s14;s14;s15;s16;s17;s17;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
