<?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-KIMIK2027</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000236963</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">10-Jan-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="4.58064"
                        y3="1.36585"
                        z3="-1.28888"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-2.75849"
                        y3="-1.49416"
                        z3="1.78847"/>
                  <atom elementType="O"
                        id="a3"
                        x3="3.59602"
                        y3="-0.69775"
                        z3="-1.10453"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-5.67671"
                        y3="0.04679"
                        z3="0.60361"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-2.97754"
                        y3="-0.39664"
                        z3="-0.23063"/>
                  <atom elementType="N"
                        id="a6"
                        x3="2.37183"
                        y3="1.31878"
                        z3="-0.9640"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-4.98946"
                        y3="-1.2388"
                        z3="0.93432"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.60307"
                        y3="0.01419"
                        z3="-0.37372"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-7.06543"
                        y3="-0.19595"
                        z3="0.08761"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-5.67956"
                        y3="0.95764"
                        z3="1.80031"/>
                  <atom elementType="C"
                        id="a11"
                        x3="7.87156"
                        y3="-0.09074"
                        z3="-0.09006"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.30186"
                        y3="1.39456"
                        z3="-0.46587"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-0.57205"
                        y3="-0.95191"
                        z3="-0.45715"/>
                  <atom elementType="C"
                        id="a14"
                        x3="6.39838"
                        y3="0.32734"
                        z3="-0.03703"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.46839"
                        y3="-1.03813"
                        z3="0.90785"/>
                  <atom elementType="C"
                        id="a16"
                        x3="8.37664"
                        y3="-0.52349"
                        z3="1.29385"/>
                  <atom elementType="C"
                        id="a17"
                        x3="1.03977"
                        y3="0.83612"
                        z3="-0.7609"/>
                  <atom elementType="C"
                        id="a18"
                        x3="0.01897"
                        y3="1.80256"
                        z3="-0.6709"/>
                  <atom elementType="C"
                        id="a19"
                        x3="0.74943"
                        y3="-0.52821"
                        z3="-0.65289"/>
                  <atom elementType="C"
                        id="a20"
                        x3="5.89813"
                        y3="0.73969"
                        z3="-1.41665"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-7.00934"
                        y3="-0.76337"
                        z3="-1.33082"/>
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                        x3="-5.9813"
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                        z3="1.36643"/>
                  <atom elementType="C"
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                        x3="-2.38086"
                        y3="2.42331"
                        z3="-0.35819"/>
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                        x3="-0.86229"
                        y3="-2.40729"
                        z3="-0.3313"/>
                  <atom elementType="C"
                        id="a25"
                        x3="9.84498"
                        y3="-0.93949"
                        z3="1.25226"/>
                  <atom elementType="C"
                        id="a26"
                        x3="3.50358"
                        y3="0.50894"
                        z3="-1.11005"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-5.26513"
                        y3="-1.66106"
                        z3="1.92706"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-5.25503"
                        y3="-2.01913"
                        z3="0.18451"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-7.59878"
                        y3="0.78211"
                        z3="0.06823"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-7.65801"
                        y3="-0.8662"
                        z3="0.74706"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-4.66808"
                        y3="0.92102"
                        z3="2.26747"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-6.39729"
                        y3="0.63437"
                        z3="2.58497"/>
                  <atom elementType="H"
                        id="a33"
                        x3="8.49221"
                        y3="0.74386"
                        z3="-0.46972"/>
                  <atom elementType="H"
                        id="a34"
                        x3="8.00386"
                        y3="-0.9218"
                        z3="-0.81067"/>
                  <atom elementType="H"
                        id="a35"
                        x3="6.25552"
                        y3="1.16135"
                        z3="0.67856"/>
                  <atom elementType="H"
                        id="a36"
                        x3="5.77375"
                        y3="-0.50676"
                        z3="0.34923"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-3.64523"
                        y3="0.08827"
                        z3="-0.83984"/>
                  <atom elementType="H"
                        id="a38"
                        x3="8.2415"
                        y3="0.3019"
                        z3="2.02015"/>
                  <atom elementType="H"
                        id="a39"
                        x3="7.76051"
                        y3="-1.36304"
                        z3="1.67313"/>
                  <atom elementType="H"
                        id="a40"
                        x3="0.24782"
                        y3="2.86131"
                        z3="-0.7510"/>
                  <atom elementType="H"
                        id="a41"
                        x3="1.55138"
                        y3="-1.27191"
                        z3="-0.71753"/>
                  <atom elementType="H"
                        id="a42"
                        x3="5.82282"
                        y3="-0.10998"
                        z3="-2.11758"/>
                  <atom elementType="H"
                        id="a43"
                        x3="6.47217"
                        y3="1.57157"
                        z3="-1.86393"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-6.39669"
                        y3="-0.13043"
                        z3="-1.98621"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-6.57451"
                        y3="-1.76942"
                        z3="-1.35744"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-8.01209"
                        y3="-0.82358"
                        z3="-1.76791"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-5.35099"
                        y3="2.69191"
                        z3="0.51888"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-7.02329"
                        y3="2.51632"
                        z3="1.04949"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-5.79712"
                        y3="3.09398"
                        z3="2.18718"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-2.99745"
                        y3="2.45124"
                        z3="-1.26815"/>
                  <atom elementType="H"
                        id="a51"
                        x3="-3.05444"
                        y3="2.21804"
                        z3="0.4896"/>
                  <atom elementType="H"
                        id="a52"
                        x3="-1.98289"
                        y3="3.43555"
                        z3="-0.20807"/>
                  <atom elementType="H"
                        id="a53"
                        x3="-1.18774"
                        y3="-2.63663"
                        z3="0.70492"/>
                  <atom elementType="H"
                        id="a54"
                        x3="-1.67828"
                        y3="-2.72228"
                        z3="-0.99542"/>
                  <atom elementType="H"
                        id="a55"
                        x3="0.00724"
                        y3="-3.04002"
                        z3="-0.54694"/>
                  <atom elementType="H"
                        id="a56"
                        x3="2.50858"
                        y3="2.33369"
                        z3="-1.00253"/>
                  <atom elementType="H"
                        id="a57"
                        x3="10.00717"
                        y3="-1.78314"
                        z3="0.57151"/>
                  <atom elementType="H"
                        id="a58"
                        x3="10.48968"
                        y3="-0.1190"
                        z3="0.91767"/>
                  <atom elementType="H"
                        id="a59"
                        x3="10.19599"
                        y3="-1.24822"
                        z3="2.24367"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a20" order="S"/>
                  <bond atomRefs2="a1 a26" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a3 a26" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a5 a37" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a6 a26" order="S"/>
                  <bond atomRefs2="a6 a56" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a7 a28" order="S"/>
                  <bond atomRefs2="a7 a27" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a9 a29" order="S"/>
                  <bond atomRefs2="a9 a30" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a10 a31" order="S"/>
                  <bond atomRefs2="a10 a32" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a34" order="S"/>
                  <bond atomRefs2="a11 a33" order="S"/>
                  <bond atomRefs2="a12 a23" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a13 a24" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a14 a36" order="S"/>
                  <bond atomRefs2="a14 a35" order="S"/>
                  <bond atomRefs2="a16 a25" order="S"/>
                  <bond atomRefs2="a16 a39" order="S"/>
                  <bond atomRefs2="a16 a38" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a18 a40" order="S"/>
                  <bond atomRefs2="a19 a41" order="S"/>
                  <bond atomRefs2="a20 a43" order="S"/>
                  <bond atomRefs2="a20 a42" order="S"/>
                  <bond atomRefs2="a21 a44" order="S"/>
                  <bond atomRefs2="a21 a45" order="S"/>
                  <bond atomRefs2="a21 a46" order="S"/>
                  <bond atomRefs2="a22 a47" order="S"/>
                  <bond atomRefs2="a22 a48" order="S"/>
                  <bond atomRefs2="a22 a49" order="S"/>
                  <bond atomRefs2="a23 a51" order="S"/>
                  <bond atomRefs2="a23 a50" order="S"/>
                  <bond atomRefs2="a23 a52" order="S"/>
                  <bond atomRefs2="a24 a53" order="S"/>
                  <bond atomRefs2="a24 a54" order="S"/>
                  <bond atomRefs2="a24 a55" order="S"/>
                  <bond atomRefs2="a25 a57" order="S"/>
                  <bond atomRefs2="a25 a59" order="S"/>
                  <bond atomRefs2="a25 a58" order="S"/>
               </bondArray>
               <formula concise="C20H33N3O3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">330.2322999999998</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/C20H33N3O3/c1-6-9-10-11-26-20(25)21-17-12-15(4)19(16(5)13-17)22-18(24)14-23(7-2)8-3/h12-13,21-22H,6-11,14H2,1-5H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:25,21,22,23,24,16,9,10,11,14,20,18,19,7,12,13,17,15,8,26,6,5,4,2,3,1/E:(2,3)(4,5)(7,8)(12,13)(15,16)/CRV:12.3,13.3,15.3,16.3,17.3,18.3,19.3,20.3,24.1,25.1/rA:59OO1O1NNNCC3CCCC3C3CC3CC3C3C3CCCCCCC3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s4;s5;s4;s4;;s8;s8;s11;s2s5s7;s11;s6;s12s17;s13s17;s1s14;s9;s10;s12;s13;s16;s1s3s6;s7;s7;s9;s9;s10;s10;s11;s11;s14;s14;s5;s16;s16;s18;s19;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s6;s25;s25;s25;/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-10596.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=000236963.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,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">000236963</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="59">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="59">16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="59">15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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="59">0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="59">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="59">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="59">1 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 11 12 12 13 13 14 14 14 16 16 16 17 17 18 19 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="59">20 26 15 26 7 9 10 8 15 37 17 26 56 15 27 28 12 13 21 29 30 22 31 32 14 16 33 34 18 23 19 24 20 35 36 25 38 39 18 19 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 57 58 59</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="59">1.4643 1.3879 1.2196 1.2102 1.4948 1.5012 1.5039 1.4417 1.3959 1.0257 1.4313 1.3993 1.0248 1.5345 1.1135 1.1143 1.4159 1.4154 1.5287 1.1142 1.1114 1.5284 1.1148 1.1115 1.5323 1.5354 1.1072 1.1079 1.3975 1.4947 1.4015 1.4894 1.5244 1.1082 1.1113 1.5267 1.1077 1.1083 1.4086 1.3991 1.0862 1.0956 1.104 1.1053 1.0979 1.0963 1.0955 1.098 1.0962 1.0957 1.0995 1.1021 1.098 1.1101 1.0982 1.0968 1.0961 1.0958 1.0961</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="59">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="106">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="106">20 7 7 9 8 8 15 17 17 26 4 4 4 15 15 27 5 5 12 4 4 4 21 21 29 4 4 4 22 22 31 14 14 14 16 16 33 8 8 18 8 8 19 11 11 11 20 20 35 2 2 5 11 11 11 25 25 38 6 6 18 12 12 17 13 13 17 1 1 1 14 14 42 9 9 9 44 44 45 10 10 10 47 47 48 12 12 12 50 50 51 13 13 13 53 53 54 16 16 16 57 57 58 1 1 3</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="106">1 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="106">26 9 10 10 15 37 37 26 56 56 15 27 28 27 28 28 12 13 13 21 29 30 29 30 30 22 31 32 31 32 32 16 33 34 33 34 34 18 23 23 19 24 24 20 35 36 35 36 36 5 7 7 25 38 39 38 39 39 18 19 19 17 40 40 17 41 41 14 42 43 42 43 43 44 45 46 45 46 46 47 48 49 48 49 49 50 51 52 51 52 52 53 54 55 54 55 55 57 58 59 58 59 59 3 6 6</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="106">116.4516 111.2405 110.2255 111.6959 123.1712 115.2734 118.2137 124.9157 117.6126 117.4714 109.8435 114.1781 110.1107 108.0821 108.4349 105.9836 119.1511 120.3855 120.4416 110.1811 107.8697 112.7539 109.1014 110.2581 106.5274 110.0466 108.171 112.7575 109.2028 110.2333 106.2911 111.2214 110.1901 109.9981 109.7014 109.605 105.9894 119.6856 120.847 119.4654 119.2573 121.3363 119.4049 110.9777 110.5876 110.3421 109.7881 109.4587 105.5428 123.783 121.0404 115.0067 111.6306 109.9268 109.8207 109.7691 109.7303 105.7971 116.8817 122.2045 120.9138 119.6033 119.6387 120.7561 120.0846 119.5509 120.3642 109.3886 108.8516 100.4141 112.8801 113.5414 110.9617 111.1222 112.1907 110.9166 107.0493 107.7136 107.6324 111.2388 112.1056 110.824 106.9434 107.8495 107.6699 111.2649 111.6187 112.5019 107.3745 107.0369 106.742 109.7487 111.9604 113.1173 106.7023 107.2642 107.7401 111.6506 111.7239 111.1065 107.4339 107.3121 107.3783 123.8427 106.4852 129.669</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="106">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">26 26 26 20 20 9 9 9 10 10 10 7 7 7 10 10 10 7 7 7 9 9 9 15 15 37 37 8 8 37 37 26 26 56 56 17 17 56 56 4 4 27 27 28 28 5 5 13 13 5 5 12 12 4 4 4 29 29 29 30 30 30 4 4 4 31 31 31 32 32 32 16 16 16 33 33 33 34 34 34 14 14 14 33 33 33 34 34 34 8 8 23 23 8 8 8 18 18 18 8 8 24 24 8 8 8 19 19 19 11 11 11 35 35 35 36 36 36 11 11 11 38 38 38 39 39 39 6 6 19 19 6 6 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="135">1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="135">20 20 20 26 26 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 10 10 8 8 8 8 15 15 15 15 17 17 17 17 26 26 26 26 15 15 15 15 15 15 12 12 12 12 13 13 13 13 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 18 18 18 18 23 23 23 23 23 23 19 19 19 19 24 24 24 24 24 24 20 20 20 20 20 20 20 20 20 25 25 25 25 25 25 25 25 25 18 18 18 18 19 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="135">14 42 43 3 6 15 27 28 15 27 28 21 29 30 21 29 30 22 31 32 22 31 32 12 13 12 13 2 7 2 7 18 19 18 19 1 3 1 3 2 5 2 5 2 5 18 23 18 23 19 24 19 24 44 45 46 44 45 46 44 45 46 47 48 49 47 48 49 47 48 49 20 35 36 20 35 36 20 35 36 25 38 39 25 38 39 25 38 39 17 40 17 40 50 51 52 50 51 52 17 41 17 41 53 54 55 53 54 55 1 42 43 1 42 43 1 42 43 57 58 59 57 58 59 57 58 59 12 40 12 40 13 41 13 41</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="135">-77.9137 45.8454 162.4035 -2.7523 177.838 157.3666 -81.0512 38.0157 -78.1691 43.4131 162.48 -72.9985 168.0008 50.6563 163.3708 44.3702 -72.9744 162.7976 43.5708 -73.6778 -73.0003 167.7728 50.5243 -115.039 66.6487 43.9004 -134.4119 -11.8147 172.8908 -170.1748 14.5307 -178.3483 1.7431 1.8573 -178.0513 179.8091 0.4461 -0.3961 -179.7591 135.4073 -49.1569 10.2461 -174.3182 -104.2211 71.2147 -176.857 2.6223 1.4544 -179.0664 177.3118 -3.1376 -0.9786 178.572 -52.8681 66.9359 -172.6586 65.3781 -174.818 -54.4125 -177.9607 -58.1567 62.2487 -49.0461 70.6454 -169.0236 69.5488 -170.7597 -50.4286 -174.0307 -54.3392 65.9919 -179.3129 58.5917 -57.8022 58.8093 -63.2861 -179.68 -57.688 -179.7834 63.8226 -179.8846 -57.8263 58.1799 -57.7232 64.3351 -179.6587 58.2617 -179.68 -63.6738 -1.0761 179.4155 179.4374 -0.0711 -73.545 46.3831 166.3544 105.9355 -134.1365 -14.1652 0.1363 179.9599 -179.4231 0.4005 -67.8343 50.4606 172.4224 111.7156 -129.9895 -8.0276 -169.4527 69.194 -58.2079 -46.8928 -168.2461 64.352 68.5202 -52.8331 179.765 -60.1402 60.201 -179.9029 177.7107 -61.9481 57.948 61.8474 -177.8114 -57.9153 -179.6679 -0.1651 0.242 179.7448 -179.8618 0.3161 0.2332 -179.589</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">310</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">354</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">59</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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= 24753 NPrTT= 123901 LenC2= 17572 LenP2D= 52715.</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= 326 RedAO= T EigKep= 3.02D-04 NBF= 326</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326</array>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Using GEDIIS/GDIIS optimizer.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.localminsaddle">
                     <scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">local minimum</scalar>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Step number 14 out of a maximum of 310</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
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                        <array dataType="xsd:double" dictRef="cc:newval" size="300">2.81328 2.66829 2.39399 2.37499 2.81228 2.82226 2.82710 2.70866 2.61517 1.96013 2.68849 2.61492 1.93175 2.92374 2.09935 2.08926 2.69681 2.69462 2.90957 2.08623 2.11121 2.90871 2.09091 2.11204 2.92345 2.92148 2.09836 2.09707 2.66224 2.86863 2.67368 2.86148 2.89922 2.09293 2.09111 2.91741 2.09592 2.09508 2.67959 2.67285 2.07459 2.06363 2.08862 2.08456 2.08656 2.08827 2.08914 2.08653 2.08687 2.08882 2.09444 2.08960 2.08425 2.08856 2.09095 2.08347 2.09060 2.09101 2.08898 2.01470 1.97600 1.93202 1.98051 2.22596 2.11289 1.93813 2.23508 2.04742 2.00068 1.97633 1.97305 1.91349 1.87082 1.86102 1.86234 2.06444 2.11556 2.10260 1.96946 1.87951 1.93586 1.89377 1.91997 1.86112 1.98740 1.86449 1.93252 1.89880 1.91645 1.85875 1.96569 1.91561 1.91275 1.90431 1.90439 1.85793 2.07872 2.10800 2.09644 2.08093 2.12267 2.07934 1.95024 1.91549 1.91316 1.90604 1.90229 1.87503 2.20445 2.12000 1.95813 1.97022 1.90477 1.90394 1.91285 1.91318 1.85531 2.04773 2.14871 2.08672 2.11115 2.07989 2.09208 2.10586 2.09275 2.08450 1.94227 1.89719 1.81201 1.93631 1.95032 1.92151 1.92754 1.95928 1.92269 1.88355 1.89366 1.87504 1.92999 1.96453 1.91666 1.88728 1.89001 1.87300 1.95163 1.94132 1.93896 1.86835 1.87232 1.88784 1.92835 1.93985 1.93554 1.86070 1.90397 1.89340 1.93796 1.93808 1.94458 1.87861 1.88060 1.88124 2.17176 1.87665 2.23473 -1.50892 0.62857 2.67377 -0.05783 3.09319 2.49994 -1.65126 0.42411 -1.53680 0.59519 2.67056 -1.27273 2.92088 0.89053 2.78920 0.69963 -1.33072 2.83547 0.73891 -1.27822 -1.20370 2.98292 0.96579 -2.20601 0.97186 0.80499 -2.30032 0.00093 -3.10336 -3.02086 0.15805 -3.13671 -0.00276 0.00754 3.14149 3.13694 0.00522 -0.00724 -3.13896 2.79827 -0.37857 0.61023 -2.56661 -1.37907 1.72727 -3.12316 0.02425 -0.01757 3.12984 3.13310 0.01571 0.02858 -3.08881 -1.02824 1.07463 -3.11981 1.05309 -3.12722 -1.03847 3.08295 -1.09736 0.99139 -0.96566 1.14728 -3.05041 1.11148 -3.05877 -0.97327 3.13942 -1.03083 1.05467 3.12645 1.00939 -1.04600 1.00113 -1.11592 3.11187 -1.03335 3.13278 1.07739 3.14026 -1.01136 1.00887 -1.01122 1.12035 3.14057 1.01214 -3.13948 -1.11925 -0.00602 -3.13478 3.12979 0.00104 -1.19981 0.88805 2.99208 1.94766 -2.24767 -0.14364 -0.01622 3.13819 3.10178 -0.02699 -1.27987 0.78213 2.88991 1.88590 -2.33528 -0.22750 -3.08932 1.07910 -1.07250 -0.96680 -3.08156 1.05001 1.07682 -1.03794 3.09364 -1.04821 1.04132 3.13860 3.10796 -1.08569 1.01159 1.07799 -3.11567 -1.01839 -3.13067 -0.00200 0.01829 -3.13623 -3.14073 -0.01190 -0.00695 3.12189</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000102 0.000025 0.008498 0.002157</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-7.455999e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="59">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="59">1 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 11 12 12 13 13 14 14 14 16 16 16 17 17 18 19 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="59">20 26 15 26 7 9 10 8 15 37 17 26 56 15 27 28 12 13 21 29 30 22 31 32 14 16 33 34 18 23 19 24 20 35 36 25 38 39 18 19 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 57 58 59</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="59">1.4887 1.412 1.2669 1.2568 1.4881 1.4934 1.496 1.4334 1.3838 1.0373 1.4226 1.3838 1.0223 1.5471 1.111 1.1056 1.4271 1.426 1.5397 1.104 1.1172 1.5392 1.1065 1.1177 1.547 1.546 1.1104 1.1097 1.4087 1.518 1.4148 1.5142 1.5342 1.1075 1.1066 1.5438 1.1091 1.1087 1.418 1.4144 1.0978 1.092 1.1052 1.1031 1.1042 1.105 1.1055 1.1042 1.1043 1.1053 1.1083 1.1058 1.1029 1.1052 1.1065 1.1025 1.1063 1.1065 1.1054</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="59">-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="106">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="106">20 7 7 9 8 8 15 17 17 26 4 4 4 15 15 27 5 5 12 4 4 4 21 21 29 4 4 4 22 22 31 14 14 14 16 16 33 8 8 18 8 8 19 11 11 11 20 20 35 2 2 5 11 11 11 25 25 38 6 6 18 12 12 17 13 13 17 1 1 1 14 14 42 9 9 9 44 44 45 10 10 10 47 47 48 12 12 12 50 50 51 13 13 13 53 53 54 16 16 16 57 57 58 1 1 3</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="106">1 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="106">26 9 10 10 15 37 37 26 56 56 15 27 28 27 28 28 12 13 13 21 29 30 29 30 30 22 31 32 31 32 32 16 33 34 33 34 34 18 23 23 19 24 24 20 35 36 35 36 36 5 7 7 25 38 39 38 39 39 18 19 19 17 40 40 17 41 41 14 42 43 42 43 43 44 45 46 45 46 46 47 48 49 48 49 49 50 51 52 51 52 52 53 54 55 54 55 55 57 58 59 58 59 59 3 6 6</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="106">115.4408 113.2327 110.7014 113.4793 127.5457 121.0553 111.0395 128.0591 117.3107 114.6299 113.2175 113.0459 109.655 107.1801 106.6372 106.707 118.2737 121.2231 120.4695 112.85 107.683 110.9211 108.496 110.0068 106.6339 113.8604 106.8265 110.731 108.796 109.8048 106.5005 112.6177 109.7608 109.5944 109.1073 109.1175 106.4512 119.0999 120.7814 120.1179 119.2301 121.6241 119.1315 111.7381 109.7477 109.6179 109.211 108.9902 107.4337 126.3137 121.4602 112.1894 112.8836 109.1342 109.088 109.6008 109.6169 106.3018 117.3224 123.113 119.5633 120.9623 119.166 119.8676 120.6526 119.9059 119.4372 111.2837 108.7126 103.8173 110.9409 111.7419 110.0912 110.4401 112.2667 110.1593 107.9182 108.4975 107.4281 110.5763 112.5625 109.8155 108.1357 108.291 107.3135 111.8192 111.2271 111.0908 107.0499 107.2773 108.1691 110.4797 111.1415 110.9027 106.6147 109.0903 108.485 111.0326 111.044 111.4175 107.636 107.753 107.788 124.4337 107.5284 128.0337</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="106">-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</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">26 26 26 20 20 9 9 9 10 10 10 7 7 7 10 10 10 7 7 7 9 9 9 15 15 37 37 8 8 37 37 26 26 56 56 17 17 56 56 4 4 27 27 28 28 5 5 13 13 5 5 12 12 4 4 4 29 29 29 30 30 30 4 4 4 31 31 31 32 32 32 16 16 16 33 33 33 34 34 34 14 14 14 33 33 33 34 34 34 8 8 23 23 8 8 8 18 18 18 8 8 24 24 8 8 8 19 19 19 11 11 11 35 35 35 36 36 36 11 11 11 38 38 38 39 39 39 6 6 19 19 6 6 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="134">1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="134">20 20 20 26 26 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 10 10 8 8 8 8 15 15 15 15 17 17 17 17 26 26 26 26 15 15 15 15 15 15 12 12 12 12 13 13 13 13 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 18 18 18 18 23 23 23 23 23 23 19 19 19 19 24 24 24 24 24 24 20 20 20 20 20 20 20 20 20 25 25 25 25 25 25 25 25 25 18 18 18 18 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="134">14 42 43 3 6 15 27 28 15 27 28 21 29 30 21 29 30 22 31 32 22 31 32 12 13 12 13 2 7 2 7 18 19 18 19 1 3 1 3 2 5 2 5 2 5 18 23 18 23 19 24 19 24 44 45 46 44 45 46 44 45 46 47 48 49 47 48 49 47 48 49 20 35 36 20 35 36 20 35 36 25 38 39 25 38 39 25 38 39 17 40 17 40 50 51 52 50 51 52 17 41 17 41 53 54 55 53 54 55 1 42 43 1 42 43 1 42 43 57 58 59 57 58 59 57 58 59 12 40 12 40 13 41 13</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="134">-86.5031 35.9715 153.1525 -3.4075 177.2854 143.2116 -94.6633 24.263 -88.053 34.0721 152.9984 -72.9442 167.3418 51.0122 159.7629 40.0489 -76.2807 162.5144 42.393 -73.1847 -68.8833 170.9953 55.4176 -126.3721 55.7301 46.1039 -131.7939 -0.0577 -177.8657 -173.1549 9.0371 -179.7378 -0.1648 0.4436 180.0166 179.6727 0.3983 -0.5046 -179.7791 160.3767 -21.6939 35.0329 -147.0377 -78.9482 98.9812 -178.9327 1.4 -1.0184 179.3143 179.5099 0.8981 1.6579 -176.9539 -58.8775 61.6126 -178.7122 60.3667 -179.1432 -59.468 176.6642 -62.8457 56.8295 -55.2248 65.8404 -174.6703 63.781 -175.1538 -55.6645 179.9775 -58.9573 60.532 179.0989 57.7994 -59.9689 57.3316 -63.9679 178.2639 -59.2389 179.4616 61.6933 179.9202 -57.949 57.8019 -57.9428 64.188 179.9388 57.9878 -179.8814 -64.1305 -0.3502 -179.6054 179.3194 0.0641 -68.8031 50.8221 171.3756 111.5329 -128.8418 -8.2883 -0.9408 179.8134 177.7059 -1.5399 -73.3234 44.8198 165.5883 108.0635 -133.7933 -13.0248 -177.0322 61.7877 -61.4827 -55.4223 -176.6025 60.1272 61.6713 -59.5088 177.2208 -60.0435 59.6745 179.8416 178.0882 -62.1939 57.9732 61.7773 -178.5048 -58.3377 -179.3497 -0.0996 1.0615 -179.6885 -179.9669 -0.7176 -0.403</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 =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="4.580638"
                                 y3="1.365851"
                                 z3="-1.288883">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.758489"
                                 y3="-1.494156"
                                 z3="1.788468">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="3.596021"
                                 y3="-0.69775"
                                 z3="-1.10453">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-5.676713"
                                 y3="0.046791"
                                 z3="0.60361">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-2.977542"
                                 y3="-0.396644"
                                 z3="-0.230633">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="2.371828"
                                 y3="1.318779"
                                 z3="-0.963997">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-4.989463"
                                 y3="-1.238802"
                                 z3="0.934317">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.603071"
                                 y3="0.014194"
                                 z3="-0.373715">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-7.065429"
                                 y3="-0.195945"
                                 z3="0.087608">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-5.679563"
                                 y3="0.95764"
                                 z3="1.800307">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="7.871556"
                                 y3="-0.090735"
                                 z3="-0.090056">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.30186"
                                 y3="1.394562"
                                 z3="-0.465865">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.572052"
                                 y3="-0.951909"
                                 z3="-0.457151">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="6.398383"
                                 y3="0.327343"
                                 z3="-0.037029">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.468392"
                                 y3="-1.038126"
                                 z3="0.907853">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="8.376639"
                                 y3="-0.523494"
                                 z3="1.293852">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="1.039768"
                                 y3="0.836117"
                                 z3="-0.760902">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="0.018965"
                                 y3="1.80256"
                                 z3="-0.670895">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="0.749432"
                                 y3="-0.528209"
                                 z3="-0.652888">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="5.898128"
                                 y3="0.739688"
                                 z3="-1.416653">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-7.009338"
                                 y3="-0.763367"
                                 z3="-1.330817">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-5.981298"
                                 y3="2.391786"
                                 z3="1.366426">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-2.380858"
                                 y3="2.423305"
                                 z3="-0.358192">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-0.862294"
                                 y3="-2.407292"
                                 z3="-0.331298">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="9.844983"
                                 y3="-0.939492"
                                 z3="1.252265">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="3.503584"
                                 y3="0.508935"
                                 z3="-1.110049">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-5.265128"
                                 y3="-1.661057"
                                 z3="1.927056">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-5.255034"
                                 y3="-2.019132"
                                 z3="0.184514">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-7.598777"
                                 y3="0.782107"
                                 z3="0.068225">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-7.658007"
                                 y3="-0.8662"
                                 z3="0.747063">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-4.668084"
                                 y3="0.921024"
                                 z3="2.26747">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-6.397287"
                                 y3="0.634368"
                                 z3="2.584971">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="8.492207"
                                 y3="0.743859"
                                 z3="-0.469719">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="8.003857"
                                 y3="-0.921804"
                                 z3="-0.810671">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="6.25552"
                                 y3="1.16135"
                                 z3="0.678562">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="5.773746"
                                 y3="-0.506756"
                                 z3="0.349225">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-3.645229"
                                 y3="0.088265"
                                 z3="-0.839842">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="8.241497"
                                 y3="0.301895"
                                 z3="2.020153">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="7.760509"
                                 y3="-1.363036"
                                 z3="1.673134">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="0.247817"
                                 y3="2.861314"
                                 z3="-0.750997">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="1.551375"
                                 y3="-1.271911"
                                 z3="-0.717526">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="5.822819"
                                 y3="-0.109978"
                                 z3="-2.11758">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="6.47217"
                                 y3="1.571566"
                                 z3="-1.863933">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-6.396693"
                                 y3="-0.130433"
                                 z3="-1.98621">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-6.574507"
                                 y3="-1.769419"
                                 z3="-1.357439">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-8.012088"
                                 y3="-0.823583"
                                 z3="-1.767913">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-5.350985"
                                 y3="2.691907"
                                 z3="0.518882">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-7.023293"
                                 y3="2.516315"
                                 z3="1.049489">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-5.797121"
                                 y3="3.093982"
                                 z3="2.187178">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-2.997453"
                                 y3="2.451237"
                                 z3="-1.268149">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-3.054437"
                                 y3="2.218039"
                                 z3="0.489595">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-1.982888"
                                 y3="3.435547"
                                 z3="-0.208072">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="-1.187742"
                                 y3="-2.636629"
                                 z3="0.704918">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="-1.67828"
                                 y3="-2.722283"
                                 z3="-0.995418">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="0.007243"
                                 y3="-3.040018"
                                 z3="-0.546937">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="2.508582"
                                 y3="2.333694"
                                 z3="-1.002528">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a57"
                                 x3="10.007168"
                                 y3="-1.78314"
                                 z3="0.57151">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a58"
                                 x3="10.489677"
                                 y3="-0.118999"
                                 z3="0.917665">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a59"
                                 x3="10.195988"
                                 y3="-1.248221"
                                 z3="2.243674">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a20" order="S"/>
                           <bond atomRefs2="a1 a26" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a3 a26" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a5 a37" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a6 a26" order="S"/>
                           <bond atomRefs2="a6 a56" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a7 a28" order="S"/>
                           <bond atomRefs2="a7 a27" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a9 a29" order="S"/>
                           <bond atomRefs2="a9 a30" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a10 a31" order="S"/>
                           <bond atomRefs2="a10 a32" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a34" order="S"/>
                           <bond atomRefs2="a11 a33" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a13 a24" order="S"/>
                           <bond atomRefs2="a13 a19" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a14 a36" order="S"/>
                           <bond atomRefs2="a14 a35" order="S"/>
                           <bond atomRefs2="a16 a25" order="S"/>
                           <bond atomRefs2="a16 a39" order="S"/>
                           <bond atomRefs2="a16 a38" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a18 a40" order="S"/>
                           <bond atomRefs2="a19 a41" order="S"/>
                           <bond atomRefs2="a20 a43" order="S"/>
                           <bond atomRefs2="a20 a42" order="S"/>
                           <bond atomRefs2="a21 a44" order="S"/>
                           <bond atomRefs2="a21 a45" order="S"/>
                           <bond atomRefs2="a21 a46" order="S"/>
                           <bond atomRefs2="a22 a47" order="S"/>
                           <bond atomRefs2="a22 a48" order="S"/>
                           <bond atomRefs2="a22 a49" order="S"/>
                           <bond atomRefs2="a23 a51" order="S"/>
                           <bond atomRefs2="a23 a50" order="S"/>
                           <bond atomRefs2="a23 a52" order="S"/>
                           <bond atomRefs2="a24 a53" order="S"/>
                           <bond atomRefs2="a24 a54" order="S"/>
                           <bond atomRefs2="a24 a55" order="S"/>
                           <bond atomRefs2="a25 a57" order="S"/>
                           <bond atomRefs2="a25 a59" order="S"/>
                           <bond atomRefs2="a25 a58" order="S"/>
                        </bondArray>
                        <formula concise="C20H33N3O3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">330.2322999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C20H33N3O3/c1-6-9-10-11-26-20(25)21-17-12-15(4)19(16(5)13-17)22-18(24)14-23(7-2)8-3/h12-13,21-22H,6-11,14H2,1-5H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:25,21,22,23,24,16,9,10,11,14,20,18,19,7,12,13,17,15,8,26,6,5,4,2,3,1/E:(2,3)(4,5)(7,8)(12,13)(15,16)/CRV:12.3,13.3,15.3,16.3,17.3,18.3,19.3,20.3,24.1,25.1/rA:59OO1O1NNNCC3CCCC3C3CC3CC3C3C3CCCCCCC3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s4;s5;s4;s4;;s8;s8;s11;s2s5s7;s11;s6;s12s17;s13s17;s1s14;s9;s10;s12;s13;s16;s1s3s6;s7;s7;s9;s9;s10;s10;s11;s11;s14;s14;s5;s16;s16;s18;s19;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s6;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.5357965 0.0540441 0.0525199</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <array dataType="xsd:double" dictRef="g:alphavirt" size="227">-0.03454 -0.02343 -0.01114 0.01898 0.05698 0.06052 0.06982 0.07178 0.08417 0.08649 0.08923 0.09603 0.09815 0.10480 0.10939 0.11102 0.11381 0.11523 0.12002 0.12696 0.13140 0.13263 0.13848 0.14153 0.14797 0.15155 0.15432 0.15581 0.15903 0.16065 0.16270 0.16908 0.17162 0.17269 0.17896 0.18184 0.18322 0.18563 0.18726 0.18997 0.19250 0.19795 0.19863 0.20203 0.20931 0.21222 0.21262 0.22038 0.22118 0.22299 0.22943 0.23232 0.23915 0.24370 0.24595 0.24828 0.25262 0.25936 0.26390 0.26534 0.27132 0.27167 0.27714 0.28070 0.28820 0.29052 0.29746 0.30254 0.30589 0.30797 0.31371 0.31650 0.31930 0.32747 0.33013 0.33708 0.33813 0.34229 0.34672 0.35419 0.36254 0.36678 0.37093 0.37479 0.38114 0.38777 0.39055 0.39237 0.40273 0.40391 0.40990 0.41589 0.42427 0.42762 0.43842 0.44133 0.44414 0.44836 0.45457 0.45643 0.46812 0.47126 0.47573 0.48033 0.48869 0.49227 0.50599 0.50778 0.51305 0.51666 0.52232 0.53406 0.53863 0.55403 0.55965 0.58266 0.59494 0.60127 0.61568 0.62319 0.63234 0.64875 0.66755 0.66774 0.67917 0.69753 0.72185 0.73040 0.74216 0.74982 0.75448 0.79254 0.81021 0.81301 0.83154 0.83776 0.84653 0.85091 0.86096 0.86825 0.87609 0.88148 0.88970 0.89182 0.91886 0.92309 0.93195 0.93693 0.94529 0.95441 0.96921 0.98312 0.98843 0.99701 1.00241 1.01099 1.01461 1.01873 1.02785 1.03373 1.04452 1.05583 1.07455 1.08374 1.08843 1.09215 1.09524 1.10481 1.11772 1.12887 1.13405 1.13966 1.14218 1.15684 1.16481 1.17418 1.18052 1.19715 1.19868 1.20908 1.21812 1.23178 1.24045 1.24764 1.26279 1.29336 1.29886 1.31170 1.32966 1.35166 1.37054 1.38442 1.40245 1.42737 1.45810 1.48671 1.53904 1.55661 1.71239 1.74806 1.76147 22.32651 22.40857 22.46334 22.48938 22.51289 22.56127 22.56363 22.57909 22.61769 22.62016 22.63113 22.64214 22.65898 22.66151 22.66746 22.67582 22.68164 22.71187 22.75482 22.83780 31.50325 31.52536 31.54561 41.53749 41.55145 41.58700</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
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                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="cc:occupation"
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                             dataType="xsd:double"
                             dictRef="g:orbitalcoeff"
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                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">18  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">19  C  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">20  C  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">48  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">57  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">58  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">59  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                     </list>
                  </module>
                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
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                     <scalar dataType="xsd:double" dictRef="x:dipole">4.3167</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-115.9552 -152.9011 -164.1170</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">2.2160 1.8408 2.4277</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">28.3693 -8.5767 -19.7925 2.2160 1.8408 2.4277</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-119.1456 -34.6635 12.5820 -15.8487 -0.3800 3.4758 -5.4784 -5.7253 -1.8371 -17.6970</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-22639.8177 -1720.6189 -1222.1350 314.6196 183.7918 153.9423 95.9663 398.8262 117.2946 -4376.1737 -4233.8269 -511.8999 49.9615 138.0166 11.8257</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
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                                 z3="-1.140398">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.884103"
                                 y3="-1.690941"
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
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                                 y3="-0.708788"
                                 z3="-1.052515">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
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                                 x3="-5.750447"
                                 y3="-0.011693"
                                 z3="0.487318">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
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                                 y3="-0.163833"
                                 z3="0.300704">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
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                                 y3="1.319193"
                                 z3="-0.699202">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                           </atom>
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
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                              <property dictRef="g:atomicType">
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                              </property>
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                              <property dictRef="g:atomicType">
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                              </property>
                           </atom>
                           <atom elementType="C"
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                                 y3="1.542061"
                                 z3="0.045492">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.717819"
                                 y3="-0.848686"
                                 z3="-0.214997">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="6.558242"
                                 y3="0.415381"
                                 z3="-0.049145">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a15"
                                 x3="-3.560086"
                                 y3="-1.027513"
                                 z3="1.257825">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
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                                 x3="8.68489"
                                 y3="-0.535848"
                                 z3="1.044136">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="1.006947"
                                 y3="0.885838"
                                 z3="-0.458223">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="0.03142"
                                 y3="1.885871"
                                 z3="-0.215485">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="0.624737"
                                 y3="-0.475889"
                                 z3="-0.460578">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="5.863749"
                                 y3="0.757296"
                                 z3="-1.373739">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-6.505596"
                                 y3="-1.141105"
                                 z3="-1.643609">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-6.335555"
                                 y3="2.443538"
                                 z3="0.803081">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-2.335003"
                                 y3="2.6276"
                                 z3="0.318042">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-1.099537"
                                 y3="-2.31263"
                                 z3="-0.2774">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a25"
                                 x3="10.081123"
                                 y3="-1.155973"
                                 z3="0.821999">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a26"
                                 x3="3.455062"
                                 y3="0.542938"
                                 z3="-0.963174">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a27"
                                 x3="-5.471938"
                                 y3="-1.315827"
                                 z3="2.209132">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-5.306972"
                                 y3="-2.092489"
                                 z3="0.617811">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-7.465247"
                                 y3="0.506194"
                                 z3="-0.627124">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-7.63116"
                                 y3="-1.045143"
                                 z3="0.232448">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-5.184967"
                                 y3="1.174616"
                                 z3="2.128535">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-6.925826"
                                 y3="0.793836"
                                 z3="2.112317">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="8.583772"
                                 y3="0.494418"
                                 z3="-0.872957">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="7.859789"
                                 y3="-1.129824"
                                 z3="-0.882435">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="6.651534"
                                 y3="1.33475"
                                 z3="0.561363">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="5.925751"
                                 y3="-0.295185"
                                 z3="0.516117">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-3.82251"
                                 y3="0.339799"
                                 z3="-0.18553">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="8.780492"
                                 y3="0.38914"
                                 z3="1.648583">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="8.05854"
                                 y3="-1.232038"
                                 z3="1.637564">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="0.321599"
                                 y3="2.944646"
                                 z3="-0.21759">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="1.373923"
                                 y3="-1.243256"
                                 z3="-0.666487">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="5.701169"
                                 y3="-0.151935"
                                 z3="-1.980723">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="6.433706"
                                 y3="1.502958"
                                 z3="-1.953373">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-5.848658"
                                 y3="-0.498171"
                                 z3="-2.255346">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-5.96471"
                                 y3="-2.082696"
                                 z3="-1.438723">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-7.400655"
                                 y3="-1.396468"
                                 z3="-2.240124">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-5.489914"
                                 y3="2.738499"
                                 z3="0.157277">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-7.253015"
                                 y3="2.441425"
                                 z3="0.18846">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-6.463337"
                                 y3="3.217118"
                                 z3="1.582196">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-3.075965"
                                 y3="2.709603"
                                 z3="-0.502099">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-2.899898"
                                 y3="2.420863"
                                 z3="1.245864">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-1.851325"
                                 y3="3.613324"
                                 z3="0.422287">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="-1.299317"
                                 y3="-2.703724"
                                 z3="0.736806">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="-2.028056"
                                 y3="-2.458407"
                                 z3="-0.861285">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="-0.297067"
                                 y3="-2.908918"
                                 z3="-0.742211">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="2.517811"
                                 y3="2.325668"
                                 z3="-0.676237">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a57"
                                 x3="10.009801"
                                 y3="-2.099952"
                                 z3="0.249568">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a58"
                                 x3="10.735602"
                                 y3="-0.468041"
                                 z3="0.253883">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a59"
                                 x3="10.580288"
                                 y3="-1.381002"
                                 z3="1.782299">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a20" order="S"/>
                           <bond atomRefs2="a1 a26" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a3 a26" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a5 a37" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a6 a26" order="S"/>
                           <bond atomRefs2="a6 a56" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a7 a27" order="S"/>
                           <bond atomRefs2="a7 a28" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a9 a30" order="S"/>
                           <bond atomRefs2="a9 a29" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a10 a32" order="S"/>
                           <bond atomRefs2="a10 a31" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a11 a33" order="S"/>
                           <bond atomRefs2="a11 a34" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a13 a24" order="S"/>
                           <bond atomRefs2="a13 a19" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a14 a35" order="S"/>
                           <bond atomRefs2="a14 a36" order="S"/>
                           <bond atomRefs2="a16 a25" order="S"/>
                           <bond atomRefs2="a16 a38" order="S"/>
                           <bond atomRefs2="a16 a39" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a18 a40" order="S"/>
                           <bond atomRefs2="a19 a41" order="S"/>
                           <bond atomRefs2="a20 a42" order="S"/>
                           <bond atomRefs2="a20 a43" order="S"/>
                           <bond atomRefs2="a21 a46" order="S"/>
                           <bond atomRefs2="a21 a45" order="S"/>
                           <bond atomRefs2="a21 a44" order="S"/>
                           <bond atomRefs2="a22 a49" order="S"/>
                           <bond atomRefs2="a22 a48" order="S"/>
                           <bond atomRefs2="a22 a47" order="S"/>
                           <bond atomRefs2="a23 a50" order="S"/>
                           <bond atomRefs2="a23 a51" order="S"/>
                           <bond atomRefs2="a23 a52" order="S"/>
                           <bond atomRefs2="a24 a54" order="S"/>
                           <bond atomRefs2="a24 a53" order="S"/>
                           <bond atomRefs2="a24 a55" order="S"/>
                           <bond atomRefs2="a25 a58" order="S"/>
                           <bond atomRefs2="a25 a57" order="S"/>
                           <bond atomRefs2="a25 a59" order="S"/>
                        </bondArray>
                        <formula concise="C20H33N3O3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">330.2322999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C20H33N3O3/c1-6-9-10-11-26-20(25)21-17-12-15(4)19(16(5)13-17)22-18(24)14-23(7-2)8-3/h12-13,21-22H,6-11,14H2,1-5H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:25,21,22,23,24,16,9,10,11,14,20,18,19,7,12,13,17,15,8,26,6,5,4,2,3,1/E:(2,3)(4,5)(7,8)(12,13)(15,16)/CRV:12.3,13.3,15.3,16.3,17.3,18.3,19.3,20.3,24.1,25.1/rA:59OO1O1NNNCC3CCCC3C3CC3CC3C3C3CCCCCCC3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s4;s5;s4;s4;;s8;s8;s11;s2s5s7;s11;s6;s12s17;s13s17;s1s14;s9;s10;s12;s13;s16;s1s3s6;s7;s7;s9;s9;s10;s10;s11;s11;s14;s14;s5;s16;s16;s18;s19;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s6;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.5327676 0.0528817 0.0510972</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= 291 294 294 294 294 MxSgAt= 59 MxSgA2= 59.</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">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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= 24753 NPrTT= 123901 LenC2= 17436 LenP2D= 52310.</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= 326 RedAO= T EigKep= 3.20D-04 NBF= 326</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326</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= 292 292 293 293 294 MxSgAt= 59 MxSgA2= 59.</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">-1169.68862465239</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1169.67674841549</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.011876236904</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1170.10938371409</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.432635298609</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1170.10066243908</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.008721275017</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1170.30660236511</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.205939926036</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1170.34246510635</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.035862741238</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1170.34395848255</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001493376202</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1170.34456452575</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000606043193</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1170.34461585993</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000051334182</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1170.34461445100</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001408926</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1170.34461776189</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003310883</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1170.34461724627</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000515619</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1170.34462182703</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004580768</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1170.34462217916</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000352125</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1170.34462219241</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000013255</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1170.34462219295</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000540</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1170.34462219301</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000057</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1170.34462219301</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000004</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">-1170.34462219</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.165347164361e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-7.297052502029e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.676598622266e+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=      341408 IEndB=      341408 NGot=   939524096 MDV=   939305931</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939305931 LenY=   939199214</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">-9.41796392e-01 1.29166139e+00 -5.73568227e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="59">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="59">8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003942201 0.016878137 -0.003164111</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.040293427 -0.022014318 0.050465599</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000647528 -0.067587248 0.000337987</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010204813 -0.008947881 0.009313141</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003779362 0.009435309 0.000462889</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005099265 -0.012127854 0.001288686</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002899408 0.001757745 -0.007673859</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002754310 -0.006387020 -0.000884430</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003692102 0.010584561 -0.003624154</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010298519 0.000841397 -0.006778532</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001185429 -0.000956319 0.002858399</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001391229 0.001100779 -0.000765571</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001131562 0.002076159 0.000012110</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000588593 -0.003878154 0.000572648</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.035114633 0.012418645 -0.043864753</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000035285 -0.000869101 0.000938538</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.018060936 0.013939937 -0.003671168</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001724254 -0.006016755 0.000596595</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005427825 -0.009944160 0.001335479</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001025212 0.007540094 -0.000903147</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002234478 -0.000185509 -0.003300307</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000828157 0.004373877 0.001029117</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008950682 0.006341738 0.004222590</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003504247 -0.013538371 0.007640500</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003576922 -0.002283001 0.004885596</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013085230 0.068607351 0.000028333</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001379070 0.003181022 0.000600670</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001407039 0.005602466 0.001797553</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003423794 -0.005379574 -0.000308221</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000098953 -0.002220085 0.003423922</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004061703 -0.001110185 -0.003453488</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002225027 -0.003200558 0.000839759</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000814451 0.001803499 0.000273746</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000091535 -0.001510922 -0.000066884</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001956948 0.002098807 -0.002479271</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002514356 0.000941694 -0.002984172</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006785320 -0.002438364 0.006183289</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000309197 0.001410925 -0.000456981</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000643943 -0.000289328 -0.001056235</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002014001 0.006718911 -0.000268850</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002389959 0.002982388 -0.000164891</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002853433 -0.001745844 0.000433983</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006464935 -0.005507363 0.000950570</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002183738 0.004317322 -0.000970273</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000911339 -0.005635250 -0.000145191</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006255895 -0.001464631 -0.002142731</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003563791 -0.000833700 -0.002279202</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005512150 0.001256655 -0.000344210</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000036515 0.003975931 0.005285362</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005017593 0.001016692 -0.003959635</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001872089 -0.001482046 0.000513673</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003348920 0.002543101 -0.000905278</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000078353 0.000336431 -0.002875898</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004840980 -0.000922263 -0.002679869</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004726425 0.000352899 -0.002475348</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002940333 -0.004654684 -0.000540626</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000029698 -0.004969392 -0.004486433</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003258579 0.005649651 -0.002344843</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002902221 -0.001984244 0.005727829</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.068607351</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.010862776</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">-1170.36470988124</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1170.36473889751</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000029016273</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1170.36473865532</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000242189</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1170.36473901952</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000364204</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1170.36473903119</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000011669</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1170.36473903932</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000008130</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1170.36473903985</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000527</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1170.36473903989</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000040</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1170.36473903994</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000047</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">-1170.36473904</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">9</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.164465087686e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-7.253688572776e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.655335462301e+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=      341408 IEndB=      341408 NGot=   939524096 MDV=   939305931</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939305931 LenY=   939199214</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="326">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326</array>
                     <array dataType="xsd:string" dictRef="x:label" size="326">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="326">-18.794766 -18.746359 -18.723562 -14.041885 -14.018012 -14.010063 -10.044456 -9.990177 -9.949437 -9.947313 -9.933585 -9.932714 -9.931696 -9.930765 -9.915952 -9.909514 -9.901385 -9.897417 -9.896390 -9.894083 -9.891812 -9.891489 -9.889232 -9.888430 -9.879067 -9.870530 -1.003274 -0.935574 -0.922957 -0.868118 -0.856090 -0.838758 -0.768297 -0.726063 -0.707412 -0.699976 -0.698513 -0.683927 -0.670732 -0.636314 -0.624517 -0.616097 -0.610922 -0.578138 -0.573857 -0.545022 -0.540153 -0.527327 -0.515612 -0.510871 -0.504845 -0.481227 -0.475232 -0.455139 -0.448713 -0.437462 -0.424246 -0.419531 -0.416662 -0.410389 -0.398460 -0.397028 -0.390432 -0.382890 -0.381554 -0.378318 -0.370587 -0.370108 -0.366721 -0.363369 -0.356364 -0.353013 -0.351938 -0.346231 -0.343346 -0.336755 -0.330864 -0.326767 -0.325117 -0.324456 -0.319370 -0.316368 -0.311985 -0.310114 -0.306559 -0.301706 -0.294345 -0.291540 -0.286126 -0.284519 -0.276626 -0.262549 -0.242420 -0.227336 -0.223560 -0.208934 -0.202764 -0.184521 -0.175232 -0.041814 -0.026996 -0.011963 0.015040 0.051001 0.052030 0.067343 0.071476 0.080416 0.085289 0.086869 0.093553 0.096154 0.101773 0.104278 0.106810 0.107863 0.113153 0.116511 0.125002 0.129509 0.132562 0.134439 0.137116 0.145868 0.147970 0.149572 0.150017 0.153431 0.156637 0.157734 0.162628 0.167673 0.172095 0.173465 0.177106 0.179502 0.179861 0.183510 0.184241 0.188684 0.192863 0.194538 0.195587 0.200374 0.204107 0.206027 0.214974 0.215881 0.218553 0.224499 0.230881 0.231648 0.239771 0.240576 0.241517 0.244495 0.251504 0.257672 0.261414 0.264233 0.271300 0.277344 0.280383 0.284045 0.289198 0.294178 0.298453 0.303523 0.305885 0.307067 0.309112 0.313418 0.316372 0.322894 0.329533 0.331798 0.335880 0.343007 0.349440 0.353424 0.359098 0.362264 0.366076 0.369956 0.375877 0.383054 0.388180 0.391038 0.395531 0.404086 0.407598 0.416879 0.427924 0.431849 0.433228 0.435139 0.436325 0.442880 0.449934 0.456631 0.458380 0.465662 0.469353 0.476285 0.479227 0.493665 0.496038 0.499349 0.506745 0.516550 0.520949 0.533550 0.534838 0.558761 0.567671 0.582156 0.589336 0.618835 0.627787 0.631433 0.647640 0.651109 0.662505 0.673407 0.687687 0.711494 0.731425 0.736869 0.747676 0.753187 0.773563 0.806026 0.813143 0.823431 0.834114 0.839850 0.855091 0.863304 0.869151 0.873647 0.874564 0.884520 0.897070 0.906796 0.917909 0.922071 0.927082 0.935581 0.948196 0.962498 0.969881 0.982589 0.989231 0.996387 1.000414 1.005846 1.011285 1.020527 1.028380 1.044359 1.047988 1.067178 1.068945 1.080176 1.084294 1.090473 1.099721 1.106382 1.114753 1.129160 1.138408 1.143259 1.145799 1.156774 1.159276 1.170326 1.180870 1.186120 1.194295 1.204681 1.209963 1.223854 1.228486 1.242252 1.253185 1.289232 1.302288 1.329766 1.353306 1.359101 1.367733 1.407384 1.416657 1.454927 1.475925 1.519000 1.548253 1.709641 1.736220 1.749618 22.318520 22.393508 22.447018 22.483559 22.499782 22.551048 22.562041 22.573236 22.610436 22.617319 22.618417 22.632383 22.642825 22.647821 22.659492 22.665106 22.672966 22.699084 22.741448 22.819103 31.495375 31.524237 31.548093 41.526567 41.545918 41.583791</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="326">29.116313 29.117382 29.117367 22.044480 22.044331 22.049902 15.958873 15.957469 15.956411 15.958967 15.955139 15.959044 15.959097 15.956097 15.955059 15.954935 15.953562 15.955690 15.956831 15.957022 15.958732 15.957068 15.958918 15.953055 15.957725 15.955164 2.406127 2.445042 2.774017 2.038046 1.875508 1.944600 1.618257 1.389201 1.498166 1.406442 1.566014 1.489167 1.556101 1.532302 1.511716 1.524080 1.523673 1.654502 1.385315 1.592337 1.504950 1.459367 1.203509 1.508687 1.656257 1.482221 1.460746 1.433686 1.255920 1.151582 1.102132 1.341018 1.111540 1.383113 1.239793 1.248586 1.309187 1.677147 1.307565 1.071582 1.247901 1.418276 1.154337 1.238233 1.161371 1.236311 1.049410 1.346139 1.291510 1.760089 1.270533 1.216593 1.432551 1.325403 1.274959 1.358113 1.393149 1.441808 1.376713 1.234224 1.492724 1.276864 1.257988 1.581328 1.031272 1.538458 2.260708 2.241574 2.117721 1.209836 2.035864 1.885916 1.810835 1.857434 1.439171 2.162190 2.131482 1.132616 2.149650 1.364860 1.164706 1.089343 1.051890 1.073285 1.144786 1.760010 1.302900 1.306423 1.197399 1.325548 1.263232 1.262995 1.451896 1.458580 1.259996 1.284232 1.094717 1.209883 1.057943 1.168213 1.139855 1.492178 1.202464 1.305095 1.233665 1.027913 1.264301 1.145803 1.180681 1.109736 0.941983 1.221904 1.244630 1.339043 1.257762 1.270273 1.196052 1.433643 1.180144 1.452916 1.761809 1.748906 1.780094 1.446730 1.426901 1.379809 1.642952 1.733468 1.302671 1.494894 1.429198 1.556320 1.360692 1.457948 1.419727 1.226950 1.488823 1.527345 1.467138 1.754491 1.491392 1.572497 1.466723 1.595952 1.290455 1.587484 1.771923 1.599103 1.711219 1.803601 1.746626 1.743384 2.095136 1.756121 1.653820 2.228650 1.940651 1.970539 1.927386 2.314708 1.838087 2.090008 2.005850 1.961787 1.886404 1.894434 2.049564 1.800817 2.411471 2.130040 2.008817 2.007202 2.188783 1.548065 2.215741 2.254175 2.204846 2.211141 2.211701 2.195876 2.344503 2.146452 1.771008 2.429509 2.356099 2.162081 2.576655 1.685249 2.237249 2.700512 2.003406 2.085832 2.038039 2.253431 2.549278 3.184770 2.074025 2.256164 2.522826 2.339948 2.306111 2.298392 2.431806 2.391184 2.420015 2.620752 2.424072 2.716123 2.844894 2.753797 2.724027 2.921065 2.747260 2.850901 2.773070 2.918436 2.824641 2.917694 2.900620 2.765012 2.856769 2.896676 2.929703 2.863422 2.897150 2.936119 2.989223 2.941416 2.874655 3.000997 2.537268 2.899339 2.759468 2.734959 2.619884 2.674610 2.703885 2.597106 2.570613 2.714502 2.565194 2.781086 2.575133 2.875920 2.596038 2.623549 2.608146 2.692577 2.702584 2.777368 2.702425 2.595815 2.845942 2.792695 2.843143 2.675104 2.728756 2.850842 3.085636 2.860877 3.057430 2.778881 2.805615 2.757294 2.751103 2.857306 2.989342 3.225811 3.503197 3.974981 3.945209 4.996275 5.161048 5.126200 57.409864 57.395816 57.407289 57.413453 57.401062 57.410469 57.407015 57.412126 57.399058 57.400090 57.400540 57.383124 57.386941 57.392502 57.383722 57.392855 57.371608 57.398827 57.396271 57.386226 80.073171 80.072189 80.071270 105.846721 105.843850 105.843722</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.164465087686D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT10620.400S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-01-10T15:02:16.000+01:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.grossorbpop">
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                  </module>
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                  <module cmlx:templateRef="l601.mullik">
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                     <list cmlx:templateRef="row">
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="59">O O O N N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H</array>
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                     </list>
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                  </module>
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                     <module cmlx:templateRef="l601.orbital.closedshell">
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                        <matrix cols="326"
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                        x3="2.51781114"
                        y3="2.32566797"
                        z3="-0.67623705"/>
                  <atom elementType="H"
                        id="a57"
                        x3="10.00980133"
                        y3="-2.09995187"
                        z3="0.24956776"/>
                  <atom elementType="H"
                        id="a58"
                        x3="10.73560185"
                        y3="-0.46804119"
                        z3="0.25388334"/>
                  <atom elementType="H"
                        id="a59"
                        x3="10.58028826"
                        y3="-1.38100158"
                        z3="1.78229906"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a20" order="S"/>
                  <bond atomRefs2="a1 a26" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a3 a26" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a5 a37" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a6 a26" order="S"/>
                  <bond atomRefs2="a6 a56" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a7 a27" order="S"/>
                  <bond atomRefs2="a7 a28" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a9 a30" order="S"/>
                  <bond atomRefs2="a9 a29" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a10 a32" order="S"/>
                  <bond atomRefs2="a10 a31" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a11 a33" order="S"/>
                  <bond atomRefs2="a11 a34" order="S"/>
                  <bond atomRefs2="a12 a23" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a13 a24" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a14 a35" order="S"/>
                  <bond atomRefs2="a14 a36" order="S"/>
                  <bond atomRefs2="a16 a25" order="S"/>
                  <bond atomRefs2="a16 a38" order="S"/>
                  <bond atomRefs2="a16 a39" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a18 a40" order="S"/>
                  <bond atomRefs2="a19 a41" order="S"/>
                  <bond atomRefs2="a20 a42" order="S"/>
                  <bond atomRefs2="a20 a43" order="S"/>
                  <bond atomRefs2="a21 a46" order="S"/>
                  <bond atomRefs2="a21 a45" order="S"/>
                  <bond atomRefs2="a21 a44" order="S"/>
                  <bond atomRefs2="a22 a49" order="S"/>
                  <bond atomRefs2="a22 a48" order="S"/>
                  <bond atomRefs2="a22 a47" order="S"/>
                  <bond atomRefs2="a23 a50" order="S"/>
                  <bond atomRefs2="a23 a51" order="S"/>
                  <bond atomRefs2="a23 a52" order="S"/>
                  <bond atomRefs2="a24 a54" order="S"/>
                  <bond atomRefs2="a24 a53" order="S"/>
                  <bond atomRefs2="a24 a55" order="S"/>
                  <bond atomRefs2="a25 a58" order="S"/>
                  <bond atomRefs2="a25 a57" order="S"/>
                  <bond atomRefs2="a25 a59" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">330.2322999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C20H33N3O3/c1-6-9-10-11-26-20(25)21-17-12-15(4)19(16(5)13-17)22-18(24)14-23(7-2)8-3/h12-13,21-22H,6-11,14H2,1-5H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:25,21,22,23,24,16,9,10,11,14,20,18,19,7,12,13,17,15,8,26,6,5,4,2,3,1/E:(2,3)(4,5)(7,8)(12,13)(15,16)/CRV:12.3,13.3,15.3,16.3,17.3,18.3,19.3,20.3,24.1,25.1/rA:59OO1O1NNNCC3CCCC3C3CC3CC3C3C3CCCCCCC3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s4;s5;s4;s4;;s8;s8;s11;s2s5s7;s11;s6;s12s17;s13s17;s1s14;s9;s10;s12;s13;s16;s1s3s6;s7;s7;s9;s9;s10;s10;s11;s11;s14;s14;s5;s16;s16;s18;s19;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s6;s25;s25;s25;/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-KIMIK2027</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000236963</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">10-Jan-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">171</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C20H33N3O3)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="4.54974"
                        y3="1.41707"
                        z3="-1.1404"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-2.8841"
                        y3="-1.69094"
                        z3="2.09916"/>
                  <atom elementType="O"
                        id="a3"
                        x3="3.52347"
                        y3="-0.70879"
                        z3="-1.05252"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-5.75045"
                        y3="-0.01169"
                        z3="0.48732"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-3.05708"
                        y3="-0.16383"
                        z3="0.3007"/>
                  <atom elementType="N"
                        id="a6"
                        x3="2.34036"
                        y3="1.31919"
                        z3="-0.6992"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-5.09928"
                        y3="-1.15997"
                        z3="1.17421"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.68345"
                        y3="0.16489"
                        z3="0.05628"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-6.91904"
                        y3="-0.4128"
                        z3="-0.35165"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-6.06294"
                        y3="1.07945"
                        z3="1.46194"/>
                  <atom elementType="C"
                        id="a11"
                        x3="7.9572"
                        y3="-0.20374"
                        z3="-0.27883"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.30955"
                        y3="1.54206"
                        z3="0.04549"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-0.71782"
                        y3="-0.84869"
                        z3="-0.2150"/>
                  <atom elementType="C"
                        id="a14"
                        x3="6.55824"
                        y3="0.41538"
                        z3="-0.04915"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.56009"
                        y3="-1.02751"
                        z3="1.25782"/>
                  <atom elementType="C"
                        id="a16"
                        x3="8.68489"
                        y3="-0.53585"
                        z3="1.04414"/>
                  <atom elementType="C"
                        id="a17"
                        x3="1.00695"
                        y3="0.88584"
                        z3="-0.45822"/>
                  <atom elementType="C"
                        id="a18"
                        x3="0.03142"
                        y3="1.88587"
                        z3="-0.21549"/>
                  <atom elementType="C"
                        id="a19"
                        x3="0.62474"
                        y3="-0.47589"
                        z3="-0.46058"/>
                  <atom elementType="C"
                        id="a20"
                        x3="5.86375"
                        y3="0.7573"
                        z3="-1.37374"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-6.5056"
                        y3="-1.14111"
                        z3="-1.64361"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-6.33556"
                        y3="2.44354"
                        z3="0.80308"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-2.3350"
                        y3="2.6276"
                        z3="0.31804"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-1.09954"
                        y3="-2.31263"
                        z3="-0.2774"/>
                  <atom elementType="C"
                        id="a25"
                        x3="10.08112"
                        y3="-1.15597"
                        z3="0.8220"/>
                  <atom elementType="C"
                        id="a26"
                        x3="3.45506"
                        y3="0.54294"
                        z3="-0.96317"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-5.47194"
                        y3="-1.31583"
                        z3="2.20913"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-5.30697"
                        y3="-2.09249"
                        z3="0.61781"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-7.46525"
                        y3="0.50619"
                        z3="-0.62712"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-7.63116"
                        y3="-1.04514"
                        z3="0.23245"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-5.18497"
                        y3="1.17462"
                        z3="2.12853"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-6.92583"
                        y3="0.79384"
                        z3="2.11232"/>
                  <atom elementType="H"
                        id="a33"
                        x3="8.58377"
                        y3="0.49442"
                        z3="-0.87296"/>
                  <atom elementType="H"
                        id="a34"
                        x3="7.85979"
                        y3="-1.12982"
                        z3="-0.88244"/>
                  <atom elementType="H"
                        id="a35"
                        x3="6.65153"
                        y3="1.33475"
                        z3="0.56136"/>
                  <atom elementType="H"
                        id="a36"
                        x3="5.92575"
                        y3="-0.29519"
                        z3="0.51612"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-3.82251"
                        y3="0.3398"
                        z3="-0.18553"/>
                  <atom elementType="H"
                        id="a38"
                        x3="8.78049"
                        y3="0.38914"
                        z3="1.64858"/>
                  <atom elementType="H"
                        id="a39"
                        x3="8.05854"
                        y3="-1.23204"
                        z3="1.63756"/>
                  <atom elementType="H"
                        id="a40"
                        x3="0.3216"
                        y3="2.94465"
                        z3="-0.21759"/>
                  <atom elementType="H"
                        id="a41"
                        x3="1.37392"
                        y3="-1.24326"
                        z3="-0.66649"/>
                  <atom elementType="H"
                        id="a42"
                        x3="5.70117"
                        y3="-0.15194"
                        z3="-1.98072"/>
                  <atom elementType="H"
                        id="a43"
                        x3="6.43371"
                        y3="1.50296"
                        z3="-1.95337"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-5.84866"
                        y3="-0.49817"
                        z3="-2.25535"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-5.96471"
                        y3="-2.0827"
                        z3="-1.43872"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-7.40066"
                        y3="-1.39647"
                        z3="-2.24012"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-5.48991"
                        y3="2.7385"
                        z3="0.15728"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-7.25302"
                        y3="2.44143"
                        z3="0.18846"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-6.46334"
                        y3="3.21712"
                        z3="1.5822"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-3.07597"
                        y3="2.7096"
                        z3="-0.5021"/>
                  <atom elementType="H"
                        id="a51"
                        x3="-2.8999"
                        y3="2.42086"
                        z3="1.24586"/>
                  <atom elementType="H"
                        id="a52"
                        x3="-1.85133"
                        y3="3.61332"
                        z3="0.42229"/>
                  <atom elementType="H"
                        id="a53"
                        x3="-1.29932"
                        y3="-2.70372"
                        z3="0.73681"/>
                  <atom elementType="H"
                        id="a54"
                        x3="-2.02806"
                        y3="-2.45841"
                        z3="-0.86129"/>
                  <atom elementType="H"
                        id="a55"
                        x3="-0.29707"
                        y3="-2.90892"
                        z3="-0.74221"/>
                  <atom elementType="H"
                        id="a56"
                        x3="2.51781"
                        y3="2.32567"
                        z3="-0.67624"/>
                  <atom elementType="H"
                        id="a57"
                        x3="10.0098"
                        y3="-2.09995"
                        z3="0.24957"/>
                  <atom elementType="H"
                        id="a58"
                        x3="10.7356"
                        y3="-0.46804"
                        z3="0.25388"/>
                  <atom elementType="H"
                        id="a59"
                        x3="10.58029"
                        y3="-1.3810"
                        z3="1.7823"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a20" order="S"/>
                  <bond atomRefs2="a1 a26" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a3 a26" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a5 a37" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a6 a26" order="S"/>
                  <bond atomRefs2="a6 a56" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a7 a27" order="S"/>
                  <bond atomRefs2="a7 a28" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a9 a30" order="S"/>
                  <bond atomRefs2="a9 a29" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a10 a32" order="S"/>
                  <bond atomRefs2="a10 a31" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a11 a33" order="S"/>
                  <bond atomRefs2="a11 a34" order="S"/>
                  <bond atomRefs2="a12 a23" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a13 a24" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a14 a35" order="S"/>
                  <bond atomRefs2="a14 a36" order="S"/>
                  <bond atomRefs2="a16 a25" order="S"/>
                  <bond atomRefs2="a16 a38" order="S"/>
                  <bond atomRefs2="a16 a39" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a18 a40" order="S"/>
                  <bond atomRefs2="a19 a41" order="S"/>
                  <bond atomRefs2="a20 a42" order="S"/>
                  <bond atomRefs2="a20 a43" order="S"/>
                  <bond atomRefs2="a21 a46" order="S"/>
                  <bond atomRefs2="a21 a45" order="S"/>
                  <bond atomRefs2="a21 a44" order="S"/>
                  <bond atomRefs2="a22 a49" order="S"/>
                  <bond atomRefs2="a22 a48" order="S"/>
                  <bond atomRefs2="a22 a47" order="S"/>
                  <bond atomRefs2="a23 a50" order="S"/>
                  <bond atomRefs2="a23 a51" order="S"/>
                  <bond atomRefs2="a23 a52" order="S"/>
                  <bond atomRefs2="a24 a54" order="S"/>
                  <bond atomRefs2="a24 a53" order="S"/>
                  <bond atomRefs2="a24 a55" order="S"/>
                  <bond atomRefs2="a25 a58" order="S"/>
                  <bond atomRefs2="a25 a57" order="S"/>
                  <bond atomRefs2="a25 a59" order="S"/>
               </bondArray>
               <formula concise="C20H33N3O3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">330.2322999999998</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/C20H33N3O3/c1-6-9-10-11-26-20(25)21-17-12-15(4)19(16(5)13-17)22-18(24)14-23(7-2)8-3/h12-13,21-22H,6-11,14H2,1-5H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:25,21,22,23,24,16,9,10,11,14,20,18,19,7,12,13,17,15,8,26,6,5,4,2,3,1/E:(2,3)(4,5)(7,8)(12,13)(15,16)/CRV:12.3,13.3,15.3,16.3,17.3,18.3,19.3,20.3,24.1,25.1/rA:59OO1O1NNNCC3CCCC3C3CC3CC3C3C3CCCCCCC3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s4;s5;s4;s4;;s8;s8;s11;s2s5s7;s11;s6;s12s17;s13s17;s1s14;s9;s10;s12;s13;s16;s1s3s6;s7;s7;s9;s9;s10;s10;s11;s11;s14;s14;s5;s16;s16;s18;s19;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s6;s25;s25;s25;/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-11586.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=000236963-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000236963</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="59">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="59">16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="59">15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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="59">0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="59">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000436 0.000085 0.075448 0.022558</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">-2.674717e-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">2263.5232694232</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">326</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">756</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">326</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">99</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">99</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">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C20H33N3O3</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="-4.507297"
                                 y3="1.489513"
                                 z3="0.77262">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="3.013898"
                                 y3="-2.116067"
                                 z3="-1.645627">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-3.504461"
                                 y3="-0.631367"
                                 z3="1.049054">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="5.832444"
                                 y3="-0.230028"
                                 z3="-0.185324">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="3.132036"
                                 y3="-0.336166"
                                 z3="-0.091791">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-2.283108"
                                 y3="1.312986"
                                 z3="0.44483">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="5.195816"
                                 y3="-1.464883"
                                 z3="-0.718449">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.753718"
                                 y3="0.033877"
                                 z3="0.042186">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="6.960799"
                                 y3="-0.506944"
                                 z3="0.753015">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="6.197829"
                                 y3="0.699693"
                                 z3="-1.298983">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-7.896379"
                                 y3="-0.222324"
                                 z3="0.021729">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.396612"
                                 y3="1.399123"
                                 z3="-0.170195">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.765446"
                                 y3="-0.921377"
                                 z3="0.4219">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-6.481715"
                                 y3="0.346679"
                                 z3="-0.239253">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.663062"
                                 y3="-1.337353"
                                 z3="-0.885942">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-8.573472"
                                 y3="-0.745874"
                                 z3="-1.26571">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-0.946393"
                                 y3="0.84027"
                                 z3="0.328309">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="0.050431"
                                 y3="1.786383"
                                 z3="-0.020766">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-0.58134"
                                 y3="-0.507776"
                                 z3="0.551693">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-5.837733"
                                 y3="0.880365"
                                 z3="1.04692">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="6.48605"
                                 y3="-1.029511"
                                 z3="2.121253">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="6.460045"
                                 y3="2.145917"
                                 z3="-0.841997">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="2.445587"
                                 y3="2.424966"
                                 z3="-0.559476">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="1.126302"
                                 y3="-2.361404"
                                 z3="0.719956">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-9.985116"
                                 y3="-1.317028"
                                 z3="-1.011913">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-3.417106"
                                 y3="0.59212"
                                 z3="0.775326">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="5.608474"
                                 y3="-1.777318"
                                 z3="-1.701473">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="5.369161"
                                 y3="-2.304005"
                                 z3="-0.019793">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="7.506544"
                                 y3="0.439806"
                                 z3="0.909864">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="7.688358"
                                 y3="-1.224422"
                                 z3="0.301319">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="5.34904"
                                 y3="0.698449"
                                 z3="-2.008766">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="7.082981"
                                 y3="0.314073"
                                 z3="-1.861965">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-8.538066"
                                 y3="0.56121"
                                 z3="0.477045">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-7.835063"
                                 y3="-1.04731"
                                 z3="0.761397">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-6.538715"
                                 y3="1.163957"
                                 z3="-0.984552">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-5.835444"
                                 y3="-0.444804"
                                 z3="-0.663939">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="3.883105"
                                 y3="0.230474"
                                 z3="0.344984">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-8.632958"
                                 y3="0.077887"
                                 z3="-2.005965">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-7.93201"
                                 y3="-1.527359"
                                 z3="-1.720638">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-0.226576"
                                 y3="2.835072"
                                 z3="-0.190269">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-1.347669"
                                 y3="-1.2308"
                                 z3="0.838931">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-5.71124"
                                 y3="0.072162"
                                 z3="1.790137">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-6.421684"
                                 y3="1.708336"
                                 z3="1.483159">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="5.812626"
                                 y3="-0.297727"
                                 z3="2.600988">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="5.942464"
                                 y3="-1.987985"
                                 z3="2.037755">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="7.352809"
                                 y3="-1.197301"
                                 z3="2.786645">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="5.592428"
                                 y3="2.539985"
                                 z3="-0.284212">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="7.351553"
                                 y3="2.231071"
                                 z3="-0.195888">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="6.629012"
                                 y3="2.792318"
                                 z3="-1.72256">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="3.1534"
                                 y3="2.625334"
                                 z3="0.26952">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="3.045309"
                                 y3="2.07724"
                                 z3="-1.42094">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="1.978703"
                                 y3="3.386553"
                                 z3="-0.831196">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="1.362505"
                                 y3="-2.902224"
                                 z3="-0.214497">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="2.028351"
                                 y3="-2.42297"
                                 z3="1.357795">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="0.298267"
                                 y3="-2.875932"
                                 z3="1.234919">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="-2.447112"
                                 y3="2.305518"
                                 z3="0.263192">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a57"
                                 x3="-9.948814"
                                 y3="-2.164247"
                                 z3="-0.301448">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a58"
                                 x3="-10.653749"
                                 y3="-0.547357"
                                 z3="-0.581931">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a59"
                                 x3="-10.447385"
                                 y3="-1.681374"
                                 z3="-1.947615">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a20" order="S"/>
                           <bond atomRefs2="a1 a26" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a3 a26" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a5 a37" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a6 a26" order="S"/>
                           <bond atomRefs2="a6 a56" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a7 a27" order="S"/>
                           <bond atomRefs2="a7 a28" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a9 a30" order="S"/>
                           <bond atomRefs2="a9 a29" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a10 a32" order="S"/>
                           <bond atomRefs2="a10 a31" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a11 a33" order="S"/>
                           <bond atomRefs2="a11 a34" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a13 a24" order="S"/>
                           <bond atomRefs2="a13 a19" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a14 a35" order="S"/>
                           <bond atomRefs2="a14 a36" order="S"/>
                           <bond atomRefs2="a16 a25" order="S"/>
                           <bond atomRefs2="a16 a38" order="S"/>
                           <bond atomRefs2="a16 a39" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a18 a40" order="S"/>
                           <bond atomRefs2="a19 a41" order="S"/>
                           <bond atomRefs2="a20 a42" order="S"/>
                           <bond atomRefs2="a20 a43" order="S"/>
                           <bond atomRefs2="a21 a46" order="S"/>
                           <bond atomRefs2="a21 a45" order="S"/>
                           <bond atomRefs2="a21 a44" order="S"/>
                           <bond atomRefs2="a22 a49" order="S"/>
                           <bond atomRefs2="a22 a48" order="S"/>
                           <bond atomRefs2="a22 a47" order="S"/>
                           <bond atomRefs2="a23 a50" order="S"/>
                           <bond atomRefs2="a23 a51" order="S"/>
                           <bond atomRefs2="a23 a52" order="S"/>
                           <bond atomRefs2="a24 a54" order="S"/>
                           <bond atomRefs2="a24 a53" order="S"/>
                           <bond atomRefs2="a24 a55" order="S"/>
                           <bond atomRefs2="a25 a58" order="S"/>
                           <bond atomRefs2="a25 a57" order="S"/>
                           <bond atomRefs2="a25 a59" order="S"/>
                        </bondArray>
                        <formula concise="C20H33N3O3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">330.2322999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C20H33N3O3/c1-6-9-10-11-26-20(25)21-17-12-15(4)19(16(5)13-17)22-18(24)14-23(7-2)8-3/h12-13,21-22H,6-11,14H2,1-5H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:25,21,22,23,24,16,9,10,11,14,20,18,19,7,12,13,17,15,8,26,6,5,4,2,3,1/E:(2,3)(4,5)(7,8)(12,13)(15,16)/CRV:12.3,13.3,15.3,16.3,17.3,18.3,19.3,20.3,24.1,25.1/rA:59OO1O1NNNCC3CCCC3C3CC3CC3C3C3CCCCCCC3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s4;s5;s4;s4;;s8;s8;s11;s2s5s7;s11;s6;s12s17;s13s17;s1s14;s9;s10;s12;s13;s16;s1s3s6;s7;s7;s9;s9;s10;s10;s11;s11;s14;s14;s5;s16;s16;s18;s19;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s6;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.5327676 0.0528817 0.0510972</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= 24753 NPrTT= 123901 LenC2= 17436 LenP2D= 52310.</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= 326 RedAO= T EigKep= 3.20D-04 NBF= 326</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326</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= 292 292 292 293 294 MxSgAt= 59 MxSgA2= 59.</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">-1169.72060703403</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1169.60739472464</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.113212309393</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1170.08097386787</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.473579143236</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1170.09234885083</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.011374982952</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1170.28812244029</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.195773589466</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1170.36225111940</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.074128679111</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1170.36328254436</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001031424961</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1170.36446636447</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001183820108</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1170.36457283564</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000106471167</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1170.36457635910</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003523464</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1170.36461044564</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000034086535</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1170.36461694152</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006495883</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1170.36461525240</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001689120</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1170.36461734463</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002092230</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1170.36461740429</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000059655</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1170.36461740640</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002112</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1170.36461740645</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000056</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1170.36461740649</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000031</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">-1170.36461741</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.164465620024e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-7.253689314234e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.655335807380e+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=      341956 IEndB=      341956 NGot=   939524096 MDV=   939305383</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939305383 LenY=   939198666</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=    59.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     60 centers per pass.</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1002.minotr">
                  <list cmlx:templateRef="l1002">
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="4">Minotr: Closed shell wavefunction.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=11111111111111111111111111111111111111111111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=111111111</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= 939523176 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= 580000000 NMat= 180 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= 180 NMatS0= 180 NMatT0= 0 NMatD0= 180 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 180 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">177 vectors produced by pass 0 Test12= 2.25D-14 1.00D-09 XBig12= 5.15D+02 1.27D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 177 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">177 vectors produced by pass 1 Test12= 2.25D-14 1.00D-09 XBig12= 1.58D+02 2.59D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">177 vectors produced by pass 2 Test12= 2.25D-14 1.00D-09 XBig12= 4.81D-01 8.49D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">177 vectors produced by pass 3 Test12= 2.25D-14 1.00D-09 XBig12= 1.66D-04 7.65D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">91 vectors produced by pass 4 Test12= 2.25D-14 1.00D-09 XBig12= 1.67D-08 1.54D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">5 vectors produced by pass 5 Test12= 2.25D-14 1.00D-09 XBig12= 1.36D-12 7.79D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 2.25D-14 1.00D-09 XBig12= 1.52D-15 2.85D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 3.55D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 806 with 180 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 270.26 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">388.771 -6.181 240.387 -15.057 -5.703 181.614</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">532.782 -15.849 463.269 -33.264 -3.875 306.159</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">PT8742.100S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-01-10T15:38:58.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="99">-18.79477 -18.74635 -18.72356 -14.04188 -14.01798 -14.01005 -10.04445 -9.99017 -9.94944 -9.94731 -9.93358 -9.93271 -9.93169 -9.93076 -9.91596 -9.90951 -9.90139 -9.89742 -9.89639 -9.89407 -9.89180 -9.89148 -9.88923 -9.88843 -9.87906 -9.87053 -1.00327 -0.93557 -0.92296 -0.86812 -0.85609 -0.83875 -0.76830 -0.72606 -0.70741 -0.69997 -0.69851 -0.68393 -0.67073 -0.63631 -0.62452 -0.61610 -0.61092 -0.57814 -0.57386 -0.54502 -0.54015 -0.52733 -0.51561 -0.51087 -0.50484 -0.48123 -0.47523 -0.45514 -0.44871 -0.43746 -0.42424 -0.41953 -0.41666 -0.41039 -0.39846 -0.39703 -0.39043 -0.38289 -0.38155 -0.37832 -0.37058 -0.37011 -0.36672 -0.36337 -0.35636 -0.35301 -0.35194 -0.34623 -0.34335 -0.33675 -0.33086 -0.32677 -0.32512 -0.32446 -0.31937 -0.31637 -0.31198 -0.31011 -0.30656 -0.30171 -0.29434 -0.29154 -0.28613 -0.28452 -0.27662 -0.26255 -0.24242 -0.22733 -0.22356 -0.20893 -0.20276 -0.18452 -0.17523</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="227">-0.04181 -0.02699 -0.01196 0.01505 0.05101 0.05203 0.06734 0.07148 0.08043 0.08530 0.08687 0.09356 0.09616 0.10176 0.10428 0.10681 0.10786 0.11316 0.11651 0.12500 0.12951 0.13257 0.13444 0.13711 0.14587 0.14797 0.14958 0.15002 0.15343 0.15665 0.15774 0.16263 0.16767 0.17209 0.17347 0.17710 0.17950 0.17987 0.18351 0.18424 0.18868 0.19286 0.19453 0.19559 0.20038 0.20411 0.20603 0.21498 0.21589 0.21856 0.22450 0.23088 0.23167 0.23977 0.24057 0.24151 0.24451 0.25151 0.25768 0.26143 0.26425 0.27127 0.27735 0.28038 0.28406 0.28921 0.29418 0.29846 0.30354 0.30590 0.30707 0.30913 0.31341 0.31637 0.32290 0.32954 0.33180 0.33587 0.34302 0.34945 0.35341 0.35913 0.36229 0.36610 0.36997 0.37589 0.38306 0.38820 0.39106 0.39550 0.40406 0.40761 0.41676 0.42793 0.43185 0.43324 0.43512 0.43633 0.44289 0.44996 0.45664 0.45840 0.46568 0.46934 0.47628 0.47923 0.49367 0.49603 0.49935 0.50676 0.51656 0.52096 0.53358 0.53488 0.55877 0.56771 0.58216 0.58935 0.61887 0.62783 0.63146 0.64770 0.65112 0.66252 0.67345 0.68772 0.71152 0.73144 0.73689 0.74769 0.75323 0.77360 0.80604 0.81316 0.82346 0.83413 0.83986 0.85511 0.86330 0.86917 0.87367 0.87457 0.88452 0.89707 0.90681 0.91792 0.92209 0.92709 0.93557 0.94820 0.96250 0.96988 0.98259 0.98924 0.99639 1.00042 1.00585 1.01129 1.02054 1.02840 1.04436 1.04800 1.06719 1.06896 1.08018 1.08429 1.09048 1.09972 1.10638 1.11476 1.12917 1.13841 1.14327 1.14580 1.15678 1.15927 1.17035 1.18086 1.18612 1.19431 1.20468 1.20998 1.22386 1.22850 1.24228 1.25322 1.28923 1.30227 1.32977 1.35332 1.35911 1.36773 1.40738 1.41665 1.45491 1.47595 1.51903 1.54831 1.70966 1.73623 1.74962 22.31852 22.39351 22.44702 22.48356 22.49979 22.55106 22.56204 22.57324 22.61044 22.61732 22.61842 22.63239 22.64283 22.64782 22.65950 22.66510 22.67297 22.69909 22.74145 22.81911 31.49538 31.52425 31.54812 41.52657 41.54592 41.58379</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="59">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="59">O O O N N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="59">-0.310587 -0.248667 -0.271295 -0.167806 -0.459595 -0.473210 -0.475964 0.132638 -0.312316 -0.320587 -0.343497 0.419258 0.420502 -0.365787 0.143070 -0.353591 0.545183 -0.721449 -0.600929 -0.303861 -0.671233 -0.690467 -0.837866 -0.838029 -0.693216 0.248016 0.238584 0.237929 0.207382 0.196194 0.224611 0.201548 0.183475 0.196085 0.201782 0.229975 0.346347 0.195440 0.202176 0.228940 0.303193 0.231796 0.220393 0.222955 0.215610 0.216147 0.227764 0.213015 0.220626 0.222387 0.238221 0.231907 0.289214 0.212096 0.227959 0.329533 0.211855 0.208694 0.217452</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="26">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="26">O O O N N N C C C C C C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="26">-0.310587 -0.248667 -0.271295 -0.167806 -0.113248 -0.143677 0.000549 0.132638 0.091261 0.105571 0.036063 0.419258 0.420502 0.065970 0.143070 0.044025 0.545183 -0.492509 -0.297736 0.148328 -0.016520 -0.029062 -0.145352 -0.108760 -0.055215 0.248016</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">1.16837829e+00 1.66728563e+00 4.96349553e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">3.88770733e+02 -6.18104081e+00 2.40386907e+02 -1.50572931e+01 -5.70285523e+00 1.81614330e+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">-19.7986 -12.7652 -4.3938 -0.0017 0.0011 0.0017 1.8528 10.8377 22.2397</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="171">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="171">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="171">-13.9988 10.0094 21.9176 28.6087 35.3036 42.0631 50.2789 62.6049 73.3938 78.0777 87.1689 91.7404 102.8030 108.9179 119.3285 127.4635 136.9606 148.6830 157.6450 180.6406 191.0607 208.2717 223.9364 226.9138 230.7096 239.0956 251.6331 262.4008 283.6957 291.5316 302.1111 319.7637 326.1504 342.2527 381.3561 392.5173 402.9276 447.0741 466.9810 495.0260 504.6988 517.6745 519.0942 551.9879 569.5967 609.3842 609.8988 643.1915 661.0184 688.5886 698.7824 730.8161 731.7247 755.6741 765.1420 797.1159 798.2187 808.4473 835.2687 845.7825 860.1308 879.8026 896.7897 899.5925 916.4417 926.6738 951.0077 969.0148 975.9161 986.4104 993.2550 996.1687 1014.0333 1040.3012 1045.6810 1050.6306 1056.2433 1062.1807 1064.8728 1073.3873 1073.9437 1088.7456 1112.4930 1118.8482 1148.3925 1157.2106 1166.6038 1181.8111 1195.3323 1200.4038 1213.7254 1241.8851 1246.8019 1249.5911 1261.0506 1271.3212 1278.5887 1285.1800 1287.7580 1296.4650 1317.3181 1325.1762 1328.8777 1353.2861 1361.8698 1367.7625 1369.6820 1384.6844 1388.3118 1390.2504 1393.7588 1396.4223 1398.5697 1422.4024 1443.2774 1448.0410 1451.3204 1455.0028 1463.2567 1466.6007 1468.4100 1470.0127 1470.8989 1472.0989 1476.7866 1476.8404 1478.7592 1480.3436 1482.2157 1485.8536 1488.5305 1493.8890 1501.2851 1526.0629 1600.7052 1623.9003 1632.7157 1665.0153 2883.0035 2891.2863 2956.0010 2956.5782 2965.8998 2969.9859 2972.8717 2977.1702 2984.9332 2989.3196 2989.5149 2998.5586 3018.0438 3021.6173 3025.3240 3043.1509 3043.2600 3047.7968 3051.3509 3057.0183 3069.8657 3072.7579 3079.3401 3083.2596 3084.7506 3090.6045 3091.5021 3092.4199 3096.4657 3108.9267 3179.8221 3295.1393 3542.6839</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="171">3.2859 4.2917 3.7058 3.5497 1.9931 3.9663 3.7592 5.4683 3.6780 2.3553 3.4951 2.8262 3.2645 2.3149 2.0027 3.1072 3.3343 1.0737 1.5921 1.8476 1.6939 1.8811 3.7595 1.1085 3.0876 2.2702 2.7636 2.6613 2.5365 2.1996 3.6660 3.8241 3.1820 2.8630 5.1308 3.8301 3.5603 2.7164 4.0348 3.6061 4.2567 3.7641 3.3348 4.2292 3.9401 3.8371 3.2146 1.4476 4.2366 4.7629 5.3303 3.2828 1.0739 2.5747 1.1406 1.1468 1.2623 1.1541 3.9686 1.2495 1.5032 2.9163 2.3357 2.4640 1.4535 3.5489 4.2018 1.2162 2.4952 1.8925 2.4993 2.4730 3.5869 1.6871 1.7809 2.3958 1.6295 2.7367 2.5841 1.8777 2.6027 2.1679 1.9215 2.5154 2.9904 1.7577 1.8019 3.1639 2.1562 2.0600 1.3885 1.7736 1.3974 1.2800 1.4855 1.2004 1.1886 1.1839 1.0529 1.1168 1.3555 3.7454 1.4086 1.5720 1.3238 1.3894 1.3830 4.3989 1.2194 1.2311 1.2452 1.3205 1.2773 3.0759 1.7141 1.0981 1.0947 1.0965 1.1042 1.0664 1.0760 1.0741 1.0526 1.0923 1.1285 1.0430 1.2609 1.0733 1.1573 1.1051 1.0907 1.0970 1.8139 2.2320 6.0659 6.0605 7.3050 8.2552 1.0710 1.0714 1.0586 1.0654 1.0397 1.0594 1.0367 1.0369 1.0359 1.0607 1.0359 1.0973 1.0577 1.0894 1.1028 1.0942 1.0943 1.0892 1.1035 1.0967 1.1010 1.0992 1.0983 1.0980 1.0988 1.1004 1.0999 1.0996 1.1084 1.0916 1.0925 1.0758 1.0759</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="171">0.0004 0.0003 0.0010 0.0017 0.0015 0.0041 0.0056 0.0126 0.0117 0.0085 0.0156 0.0140 0.0203 0.0162 0.0168 0.0297 0.0369 0.0140 0.0233 0.0355 0.0364 0.0481 0.1111 0.0336 0.0968 0.0765 0.1031 0.1080 0.1203 0.1101 0.1971 0.2304 0.1994 0.1976 0.4396 0.3477 0.3406 0.3199 0.5184 0.5206 0.6388 0.5943 0.5294 0.7592 0.7532 0.8395 0.7045 0.3529 1.0907 1.3306 1.5335 1.0330 0.3388 0.8662 0.3934 0.4293 0.4739 0.4444 1.6313 0.5266 0.6553 1.3300 1.1068 1.1749 0.7193 1.7956 2.2390 0.6728 1.4002 1.0849 1.4528 1.4459 2.1731 1.0757 1.1473 1.5581 1.0711 1.8192 1.7264 1.2746 1.7686 1.5141 1.4011 1.8553 2.3236 1.3868 1.4449 2.6035 1.8152 1.7489 1.2052 1.6117 1.2799 1.1776 1.3919 1.1431 1.1449 1.1521 1.0287 1.1060 1.3859 3.8752 1.4656 1.6962 1.4466 1.5315 1.5286 4.9693 1.3848 1.4020 1.4252 1.5171 1.4721 3.6667 2.1038 1.3567 1.3585 1.3677 1.3930 1.3515 1.3669 1.3675 1.3417 1.3946 1.4501 1.3403 1.6246 1.3858 1.4980 1.4375 1.4239 1.4424 2.4087 3.0626 9.1573 9.4162 11.4734 13.4839 5.2447 5.2771 5.4501 5.4873 5.3888 5.5055 5.3980 5.4148 5.4379 5.5846 5.4545 5.8129 5.6760 5.8605 5.9469 5.9704 5.9712 5.9611 6.0533 6.0386 6.1131 6.1149 6.1362 6.1500 6.1603 6.1926 6.1933 6.1953 6.2616 6.2164 6.5083 6.8825 7.9562</array>
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                  <atom elementType="H"
                        id="a46"
                        x3="-7.400655"
                        y3="-1.396468"
                        z3="-2.240124"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-5.489914"
                        y3="2.738499"
                        z3="0.157277"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-7.253015"
                        y3="2.441425"
                        z3="0.18846"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-6.463337"
                        y3="3.217118"
                        z3="1.582196"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-3.075965"
                        y3="2.709603"
                        z3="-0.502099"/>
                  <atom elementType="H"
                        id="a51"
                        x3="-2.899898"
                        y3="2.420863"
                        z3="1.245864"/>
                  <atom elementType="H"
                        id="a52"
                        x3="-1.851325"
                        y3="3.613324"
                        z3="0.422287"/>
                  <atom elementType="H"
                        id="a53"
                        x3="-1.299317"
                        y3="-2.703724"
                        z3="0.736806"/>
                  <atom elementType="H"
                        id="a54"
                        x3="-2.028056"
                        y3="-2.458407"
                        z3="-0.861285"/>
                  <atom elementType="H"
                        id="a55"
                        x3="-0.297067"
                        y3="-2.908918"
                        z3="-0.742211"/>
                  <atom elementType="H"
                        id="a56"
                        x3="2.517811"
                        y3="2.325668"
                        z3="-0.676237"/>
                  <atom elementType="H"
                        id="a57"
                        x3="10.009801"
                        y3="-2.099952"
                        z3="0.249568"/>
                  <atom elementType="H"
                        id="a58"
                        x3="10.735602"
                        y3="-0.468041"
                        z3="0.253883"/>
                  <atom elementType="H"
                        id="a59"
                        x3="10.580288"
                        y3="-1.381002"
                        z3="1.782299"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a20" order="S"/>
                  <bond atomRefs2="a1 a26" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a3 a26" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a5 a37" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a6 a26" order="S"/>
                  <bond atomRefs2="a6 a56" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a7 a27" order="S"/>
                  <bond atomRefs2="a7 a28" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a9 a30" order="S"/>
                  <bond atomRefs2="a9 a29" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a10 a32" order="S"/>
                  <bond atomRefs2="a10 a31" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a11 a33" order="S"/>
                  <bond atomRefs2="a11 a34" order="S"/>
                  <bond atomRefs2="a12 a23" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a13 a24" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a14 a35" order="S"/>
                  <bond atomRefs2="a14 a36" order="S"/>
                  <bond atomRefs2="a16 a25" order="S"/>
                  <bond atomRefs2="a16 a38" order="S"/>
                  <bond atomRefs2="a16 a39" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a18 a40" order="S"/>
                  <bond atomRefs2="a19 a41" order="S"/>
                  <bond atomRefs2="a20 a42" order="S"/>
                  <bond atomRefs2="a20 a43" order="S"/>
                  <bond atomRefs2="a21 a46" order="S"/>
                  <bond atomRefs2="a21 a45" order="S"/>
                  <bond atomRefs2="a21 a44" order="S"/>
                  <bond atomRefs2="a22 a49" order="S"/>
                  <bond atomRefs2="a22 a48" order="S"/>
                  <bond atomRefs2="a22 a47" order="S"/>
                  <bond atomRefs2="a23 a50" order="S"/>
                  <bond atomRefs2="a23 a51" order="S"/>
                  <bond atomRefs2="a23 a52" order="S"/>
                  <bond atomRefs2="a24 a54" order="S"/>
                  <bond atomRefs2="a24 a53" order="S"/>
                  <bond atomRefs2="a24 a55" order="S"/>
                  <bond atomRefs2="a25 a58" order="S"/>
                  <bond atomRefs2="a25 a57" order="S"/>
                  <bond atomRefs2="a25 a59" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">330.2322999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C20H33N3O3/c1-6-9-10-11-26-20(25)21-17-12-15(4)19(16(5)13-17)22-18(24)14-23(7-2)8-3/h12-13,21-22H,6-11,14H2,1-5H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:25,21,22,23,24,16,9,10,11,14,20,18,19,7,12,13,17,15,8,26,6,5,4,2,3,1/E:(2,3)(4,5)(7,8)(12,13)(15,16)/CRV:12.3,13.3,15.3,16.3,17.3,18.3,19.3,20.3,24.1,25.1/rA:59OO1O1NNNCC3CCCC3C3CC3CC3C3C3CCCCCCC3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s4;s5;s4;s4;;s8;s8;s11;s2s5s7;s11;s6;s12s17;s13s17;s1s14;s9;s10;s12;s13;s16;s1s3s6;s7;s7;s9;s9;s10;s10;s11;s11;s14;s14;s5;s16;s16;s18;s19;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s6;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
