<?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-KIMIK2019</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000245531</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">1-Feb-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="-4.50432"
                        y3="2.34274"
                        z3="-1.13226"/>
                  <atom elementType="O"
                        id="a2"
                        x3="4.01084"
                        y3="3.03297"
                        z3="0.12581"/>
                  <atom elementType="O"
                        id="a3"
                        x3="0.29615"
                        y3="0.18573"
                        z3="1.63844"/>
                  <atom elementType="O"
                        id="a4"
                        x3="2.22722"
                        y3="-3.12154"
                        z3="-1.3393"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-2.46224"
                        y3="-2.80098"
                        z3="-0.71499"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-2.68436"
                        y3="0.52469"
                        z3="0.11227"/>
                  <atom elementType="N"
                        id="a7"
                        x3="2.88178"
                        y3="0.47243"
                        z3="0.67867"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.28255"
                        y3="-0.59803"
                        z3="1.02782"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.77154"
                        y3="-1.02336"
                        z3="0.60056"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-3.65445"
                        y3="0.05415"
                        z3="-0.9289"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-3.28357"
                        y3="1.66194"
                        z3="0.88516"/>
                  <atom elementType="C"
                        id="a12"
                        x3="4.18817"
                        y3="0.88578"
                        z3="1.28964"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.71084"
                        y3="1.11548"
                        z3="-0.66596"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-1.07856"
                        y3="-1.28949"
                        z3="0.45003"/>
                  <atom elementType="C"
                        id="a15"
                        x3="1.38569"
                        y3="-1.43702"
                        z3="0.20021"/>
                  <atom elementType="C"
                        id="a16"
                        x3="0.22687"
                        y3="-0.83668"
                        z3="0.75434"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-3.96501"
                        y3="1.22544"
                        z3="-1.87157"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-3.60835"
                        y3="2.7987"
                        z3="-0.09758"/>
                  <atom elementType="C"
                        id="a19"
                        x3="4.20322"
                        y3="2.41897"
                        z3="1.41401"/>
                  <atom elementType="C"
                        id="a20"
                        x3="2.76658"
                        y3="2.63995"
                        z3="-0.49101"/>
                  <atom elementType="C"
                        id="a21"
                        x3="1.18426"
                        y3="-2.49097"
                        z3="-0.71207"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-1.18983"
                        y3="-2.36606"
                        z3="-0.44261"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-0.08073"
                        y3="-2.98468"
                        z3="-1.04048"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-3.09787"
                        y3="-1.33818"
                        z3="1.19329"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-2.01364"
                        y3="-0.1866"
                        z3="2.02921"/>
                  <atom elementType="H"
                        id="a26"
                        x3="3.52327"
                        y3="-1.47842"
                        z3="-0.09311"/>
                  <atom elementType="H"
                        id="a27"
                        x3="2.9924"
                        y3="-1.43271"
                        z3="1.61649"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-3.18039"
                        y3="-0.78038"
                        z3="-1.49217"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-4.59762"
                        y3="-0.34264"
                        z3="-0.49565"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-4.19934"
                        y3="1.37483"
                        z3="1.44408"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-2.53307"
                        y3="2.01106"
                        z3="1.62677"/>
                  <atom elementType="H"
                        id="a32"
                        x3="4.27541"
                        y3="0.42425"
                        z3="2.29597"/>
                  <atom elementType="H"
                        id="a33"
                        x3="5.06466"
                        y3="0.55089"
                        z3="0.69375"/>
                  <atom elementType="H"
                        id="a34"
                        x3="3.48069"
                        y3="0.78884"
                        z3="-1.39674"/>
                  <atom elementType="H"
                        id="a35"
                        x3="1.71965"
                        y3="0.81466"
                        z3="-1.0766"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-4.78135"
                        y3="0.99263"
                        z3="-2.57608"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-3.06643"
                        y3="1.56074"
                        z3="-2.41829"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-2.69483"
                        y3="3.20125"
                        z3="-0.56946"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-4.18758"
                        y3="3.60894"
                        z3="0.37707"/>
                  <atom elementType="H"
                        id="a40"
                        x3="5.19447"
                        y3="2.80189"
                        z3="1.71544"/>
                  <atom elementType="H"
                        id="a41"
                        x3="3.42525"
                        y3="2.78262"
                        z3="2.10829"/>
                  <atom elementType="H"
                        id="a42"
                        x3="1.92601"
                        y3="3.01743"
                        z3="0.11778"/>
                  <atom elementType="H"
                        id="a43"
                        x3="2.80443"
                        y3="3.17035"
                        z3="-1.45914"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-0.17659"
                        y3="-3.80828"
                        z3="-1.73719"/>
                  <atom elementType="H"
                        id="a45"
                        x3="1.23904"
                        y3="0.59645"
                        z3="1.6854"/>
                  <atom elementType="H"
                        id="a46"
                        x3="3.10738"
                        y3="-2.70814"
                        z3="-1.10612"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-2.46233"
                        y3="-3.58724"
                        z3="-1.31993"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a17" order="S"/>
                  <bond atomRefs2="a1 a18" order="S"/>
                  <bond atomRefs2="a2 a20" order="S"/>
                  <bond atomRefs2="a2 a19" order="S"/>
                  <bond atomRefs2="a3 a16" order="S"/>
                  <bond atomRefs2="a3 a45" order="S"/>
                  <bond atomRefs2="a4 a21" order="S"/>
                  <bond atomRefs2="a4 a46" order="S"/>
                  <bond atomRefs2="a5 a22" order="S"/>
                  <bond atomRefs2="a5 a47" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a8 a25" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a9 a26" order="S"/>
                  <bond atomRefs2="a9 a27" order="S"/>
                  <bond atomRefs2="a10 a17" order="S"/>
                  <bond atomRefs2="a10 a28" order="S"/>
                  <bond atomRefs2="a10 a29" order="S"/>
                  <bond atomRefs2="a11 a18" order="S"/>
                  <bond atomRefs2="a11 a31" order="S"/>
                  <bond atomRefs2="a11 a30" order="S"/>
                  <bond atomRefs2="a12 a19" order="S"/>
                  <bond atomRefs2="a12 a33" order="S"/>
                  <bond atomRefs2="a12 a32" order="S"/>
                  <bond atomRefs2="a13 a20" order="S"/>
                  <bond atomRefs2="a13 a35" order="S"/>
                  <bond atomRefs2="a13 a34" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a22" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a21" order="S"/>
                  <bond atomRefs2="a17 a37" order="S"/>
                  <bond atomRefs2="a17 a36" order="S"/>
                  <bond atomRefs2="a18 a38" order="S"/>
                  <bond atomRefs2="a18 a39" order="S"/>
                  <bond atomRefs2="a19 a40" order="S"/>
                  <bond atomRefs2="a19 a41" order="S"/>
                  <bond atomRefs2="a20 a43" order="S"/>
                  <bond atomRefs2="a20 a42" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a23 a44" order="S"/>
               </bondArray>
               <formula concise="C16H24N2O5"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">300.1815999999998</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/C16H24N2O5/c19-14-9-15(20)13(11-18-3-7-23-8-4-18)16(21)12(14)10-17-1-5-22-6-2-17/h9,19-21H,1-8,10-11H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,11,12,13,17,18,19,20,23,8,9,14,15,22,21,16,6,7,5,4,3,1,2/E:(1,2,3,4)(5,6,7,8)(10,11)(12,13)(14,15)(17,18)(19,20)(22,23)/CRV:9.3,12.3,13.3,14.3,15.3,16.3/rA:47OOOOONNCCCCCCC3C3C3CCCCC3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s7;s6;s6;s7;s7;s8;s9;s3s14s15;s1s10;s1s11;s2s12;s2s13;s4s15;s5s14;s21s22;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s17;s17;s18;s18;s19;s19;s20;s20;s23;s3;s4;s5;/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-18466.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=000245531.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">000245531</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="47">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="47">16 16 16 16 16 14 14 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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="47">15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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="47">0 0 0 0 0 2 2 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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="47">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="49">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="49">1 1 2 2 3 3 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 17 17 18 18 19 19 20 20 21 22 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="49">17 18 19 20 16 45 21 46 22 47 8 10 11 9 12 13 14 24 25 15 26 27 17 28 29 18 30 31 19 32 33 20 34 35 16 22 16 21 36 37 38 39 40 41 42 43 23 23 44</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="49">1.4442 1.4426 1.4399 1.4433 1.3534 1.0295 1.3707 1.0 1.372 0.992 1.5034 1.4988 1.4999 1.5019 1.5003 1.5003 1.5038 1.1135 1.1155 1.5006 1.1195 1.1173 1.5353 1.1129 1.1112 1.5374 1.1106 1.1114 1.5383 1.1106 1.1115 1.5355 1.1106 1.1143 1.4148 1.4029 1.4179 1.4084 1.1032 1.104 1.1042 1.1033 1.1046 1.1043 1.1044 1.1046 1.3971 1.4037 1.083</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="49">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="89">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="89">17 19 16 21 22 8 8 10 9 9 12 6 6 6 14 14 24 7 7 7 15 15 26 6 6 6 17 17 28 6 6 6 18 18 30 7 7 7 19 19 32 7 7 7 20 20 34 8 8 16 9 9 16 3 3 14 1 1 1 10 10 36 1 1 1 11 11 38 2 2 2 12 12 40 2 2 2 13 13 42 4 4 15 5 5 14 21 21 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="89">1 2 3 4 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="89">18 20 45 46 47 10 11 11 12 13 13 14 24 25 24 25 25 15 26 27 26 27 27 17 28 29 28 29 29 18 30 31 30 31 31 19 32 33 32 33 33 20 34 35 34 35 35 16 22 22 16 21 21 14 15 15 10 36 37 36 37 37 11 38 39 38 39 39 12 40 41 40 41 41 13 42 43 42 43 43 15 23 23 14 23 23 22 44 44</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="89">112.3177 112.4201 112.2125 111.891 111.8623 111.197 111.0502 109.7192 111.0696 111.8334 110.2497 108.8664 113.0287 109.6145 109.7349 108.753 106.7537 110.8669 112.8153 107.6426 110.0449 108.9124 106.3629 108.5381 108.1376 112.9937 110.3352 109.8854 106.9268 108.3993 113.1233 108.1954 109.7949 109.6913 107.591 108.4241 108.8395 112.6637 109.888 109.6286 107.3751 108.6203 112.6257 108.4178 109.9869 110.018 107.1415 120.5906 122.263 117.1048 122.2624 120.7413 116.9427 115.4358 122.2294 122.3121 110.5761 102.3486 108.8137 112.384 111.7861 110.4961 110.8536 108.8164 102.3925 111.5902 112.2664 110.5152 110.57 102.4868 109.1418 112.1082 111.848 110.2724 110.5085 109.1164 102.3738 111.9949 112.2181 110.1883 122.1293 114.7601 123.1079 116.3032 120.5665 123.1303 117.3599 120.0081 122.6304</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="89">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="126">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="126">18 18 18 17 17 17 20 20 20 19 19 19 45 45 46 46 47 47 10 10 10 11 11 11 8 8 8 11 11 11 8 8 8 10 10 10 12 12 12 13 13 13 9 9 9 13 13 13 9 9 9 12 12 12 6 6 24 24 25 25 7 7 26 26 27 27 6 6 6 28 28 28 29 29 29 6 6 6 30 30 30 31 31 31 7 7 7 32 32 32 33 33 33 7 7 7 34 34 34 35 35 35 8 8 22 22 8 8 16 16 9 9 21 21 9 9 16 16 4 4 15 15 5 5 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="126">1 1 1 1 1 1 2 2 2 2 2 2 3 3 4 4 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 21 21 21 21 22 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="126">17 17 17 18 18 18 19 19 19 20 20 20 16 16 21 21 22 22 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 11 11 11 9 9 9 9 9 9 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 16 16 16 16 22 22 22 22 16 16 16 16 21 21 21 21 23 23 23 23 23 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="126">10 36 37 11 38 39 12 40 41 13 42 43 14 15 15 23 14 23 14 24 25 14 24 25 17 28 29 17 28 29 18 30 31 18 30 31 15 26 27 15 26 27 19 32 33 19 32 33 20 34 35 20 34 35 16 22 16 22 16 22 16 21 16 21 16 21 1 36 37 1 36 37 1 36 37 1 38 39 1 38 39 1 38 39 2 40 41 2 40 41 2 40 41 2 42 43 2 42 43 2 42 43 3 15 3 15 5 23 5 23 3 14 3 14 4 23 4 23 22 44 22 44 21 44 21 44</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="126">58.0477 177.9537 -65.0936 -57.94 65.1389 -177.864 58.7959 178.4545 -64.6405 -58.6711 64.8918 -178.3662 -168.8026 12.8926 -3.1788 177.3978 -177.4823 2.5404 89.3518 -32.8562 -151.8027 -148.1664 89.6256 -29.3209 -177.0421 -57.3365 60.8161 59.7106 179.4162 -62.4313 177.3005 -60.6858 58.4103 -59.3658 62.6479 -178.256 170.7875 -65.2733 51.7599 -65.5759 58.3634 175.3966 -176.8073 -57.3011 61.6725 58.6558 178.162 -62.8645 177.2158 -60.6984 57.6829 -58.6869 63.3989 -178.2199 88.1727 -89.4112 -147.6479 34.7683 -31.2111 151.2051 -43.6041 139.1397 -169.1125 13.6312 74.6556 -102.6007 -58.1412 -171.8227 63.2586 -176.4641 69.8544 -55.0642 65.8748 -47.8067 -172.7253 57.7274 -63.7348 171.5639 -66.2997 172.2382 47.5368 175.6687 54.2065 -70.4948 -57.7325 -171.4178 64.1248 -176.5788 69.7359 -54.7215 65.6347 -48.0505 -172.508 57.5376 -64.3453 171.111 -66.1403 171.9768 47.4331 176.0654 54.1826 -70.3611 3.5288 -178.168 -178.7663 -0.4631 -3.0108 176.9659 179.3257 -0.6976 2.8076 -175.3809 -179.8376 1.9738 -4.4603 174.9145 178.1422 -2.483 -179.1612 0.3956 1.4218 -179.0214 -179.7778 0.6779 0.2465 -179.2978</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="126">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-06</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">274</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">282</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">47</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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= 17391 NPrTT= 88126 LenC2= 15061 LenP2D= 46741.</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= 278 RedAO= T EigKep= 2.12D-04 NBF= 278</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 278 1.00D-06 EigRej= -1.00D+00 NBFU= 278</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 16 out of a maximum of 274</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
                            size="135">0.00298 0.00496 0.00579 0.00592 0.00736 0.00767 0.00885 0.01133 0.01167 0.01239 0.01462 0.01558 0.01833 0.01932 0.01974 0.02003 0.02041 0.02054 0.02071 0.02078 0.02086 0.02138 0.02294 0.03115 0.03121 0.04295 0.04368 0.04876 0.04911 0.05006 0.05012 0.05046 0.05433 0.05459 0.05568 0.05679 0.05714 0.06197 0.06201 0.06243 0.06282 0.06424 0.06608 0.08460 0.08519 0.08713 0.08758 0.08837 0.08906 0.09006 0.09167 0.09816 0.10143 0.10760 0.10830 0.10891 0.11565 0.11616 0.11623 0.11952 0.13229 0.13239 0.13426 0.15089 0.15421 0.15918 0.15988 0.16002 0.16105 0.16256 0.17609 0.18836 0.19577 0.19801 0.21323 0.21452 0.22474 0.22913 0.23344 0.24267 0.24865 0.25014 0.25330 0.26109 0.27052 0.27569 0.27683 0.28868 0.28890 0.30321 0.31016 0.31606 0.31665 0.31817 0.31841 0.31904 0.31993 0.32084 0.32147 0.32272 0.32398 0.32421 0.32457 0.32481 0.32524 0.32571 0.32763 0.33149 0.33186 0.33203 0.33213 0.33233 0.33253 0.33273 0.33355 0.33431 0.35171 0.35595 0.36929 0.37483 0.37881 0.38215 0.38405 0.40647 0.41320 0.43492 0.44337 0.45507 0.46668 0.47596 0.48701 0.49155 0.50765 0.61733 0.86299</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-5.49353688D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00096386 0.00000051</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000032 0.00000001</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="264">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 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 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</array>
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                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000075 0.000012 0.004955 0.000964</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">-7.131321e-08</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="49">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="49">1 1 2 2 3 3 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 17 17 18 18 19 19 20 20 21 22 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="49">17 18 19 20 16 45 21 46 22 47 8 10 11 9 12 13 14 24 25 15 26 27 17 28 29 18 30 31 19 32 33 20 34 35 16 22 16 21 36 37 38 39 40 41 42 43 23 23 44</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="49">1.4743 1.4731 1.4695 1.4741 1.389 1.0542 1.4122 0.9891 1.4105 0.9889 1.4948 1.4839 1.4841 1.5023 1.4928 1.4973 1.5153 1.1151 1.1043 1.5214 1.1179 1.1096 1.5362 1.1047 1.1193 1.5373 1.1209 1.1068 1.5385 1.1061 1.114 1.5358 1.1134 1.1044 1.4193 1.4165 1.4343 1.4175 1.1031 1.1121 1.1118 1.1031 1.102 1.1118 1.1111 1.1015 1.4086 1.4129 1.095</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="49">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="89">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="89">17 19 16 21 22 8 8 10 9 9 12 6 6 6 14 14 24 7 7 7 15 15 26 6 6 6 17 17 28 6 6 6 18 18 30 7 7 7 19 19 32 7 7 7 20 20 34 8 8 16 9 9 16 3 3 14 1 1 1 10 10 36 1 1 1 11 11 38 2 2 2 12 12 40 2 2 2 13 13 42 4 4 15 5 5 14 21 21 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="89">1 2 3 4 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="89">18 20 45 46 47 10 11 11 12 13 13 14 24 25 24 25 25 15 26 27 26 27 27 17 28 29 28 29 29 18 30 31 30 31 31 19 32 33 32 33 33 20 34 35 34 35 35 16 22 22 16 21 21 14 15 15 10 36 37 36 37 37 11 38 39 38 39 39 12 40 41 40 41 41 13 42 43 42 43 43 15 23 23 14 23 23 22 44 44</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="89">109.4607 109.688 106.0082 111.1569 110.3553 113.1258 111.6556 110.279 112.5558 112.5869 110.7815 112.6503 111.223 106.5875 109.5654 108.1936 108.4526 111.5312 109.4909 106.1751 112.3371 110.303 106.7101 109.7894 108.9893 111.4975 109.5494 109.4603 107.5098 109.8269 111.8698 108.8071 108.8825 109.3803 108.0295 109.7505 108.7555 110.477 109.8622 109.5451 108.4287 109.664 110.0214 108.5072 109.6844 110.2991 108.6441 120.1193 122.9398 116.9402 119.1534 123.0538 117.6294 118.3547 119.1363 122.5067 111.4841 105.3522 109.4621 111.2508 109.4836 109.7274 111.3318 109.6062 105.4612 109.2968 111.3071 109.7732 111.1984 105.7296 109.9341 110.7751 109.7534 109.3714 110.9935 110.0071 105.5956 109.8859 110.8782 109.3949 123.224 115.2741 121.4885 116.8043 120.7226 122.472 118.9292 118.8014 122.2689</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="89">-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 =    0.0001|-DE/DX =   -0.0001|-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 =    0.0|-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="125">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="125">18 18 18 17 17 17 20 20 20 19 19 19 45 45 46 46 47 47 10 10 10 11 11 11 8 8 8 11 11 11 8 8 8 10 10 10 12 12 12 13 13 13 9 9 9 13 13 13 9 9 9 12 12 12 6 6 24 24 25 25 7 7 26 26 27 27 6 6 6 28 28 28 29 29 29 6 6 6 30 30 30 31 31 31 7 7 7 32 32 32 33 33 33 7 7 7 34 34 34 35 35 35 8 8 22 22 8 8 16 16 9 9 21 21 9 9 16 16 4 4 15 15 5 5 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="125">1 1 1 1 1 1 2 2 2 2 2 2 3 3 4 4 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 21 21 21 21 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="125">17 17 17 18 18 18 19 19 19 20 20 20 16 16 21 21 22 22 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 11 11 11 9 9 9 9 9 9 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 16 16 16 16 22 22 22 22 16 16 16 16 21 21 21 21 23 23 23 23 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="125">10 36 37 11 38 39 12 40 41 13 42 43 14 15 15 23 14 23 14 24 25 14 24 25 17 28 29 17 28 29 18 30 31 18 30 31 15 26 27 15 26 27 19 32 33 19 32 33 20 34 35 20 34 35 16 22 16 22 16 22 16 21 16 21 16 21 1 36 37 1 36 37 1 36 37 1 38 39 1 38 39 1 38 39 2 40 41 2 40 41 2 40 41 2 42 43 2 42 43 2 42 43 3 15 3 15 5 23 5 23 3 14 3 14 4 23 4 23 22 44 22 44 21 44 21</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="125">57.5239 178.3202 -63.7579 -57.5392 63.5056 -178.3869 58.8977 179.1944 -62.8556 -59.1195 62.7141 -179.346 -164.9669 15.5662 -3.886 177.4346 -178.243 2.1175 70.8441 -52.6134 -170.6457 -164.0518 72.4906 -45.5416 -176.5335 -56.5397 61.9831 57.6221 177.6159 -63.8612 175.5819 -63.3925 55.8835 -57.7479 63.2777 -177.4463 164.9166 -70.1204 44.7294 -69.0047 55.9582 170.8081 -176.6068 -56.3977 62.4951 56.3465 176.5556 -64.5516 176.3377 -62.9371 55.7996 -56.6327 64.0925 -177.1709 82.679 -97.6294 -152.9468 26.7448 -34.8866 144.8051 -39.0986 145.6618 -162.4586 22.3019 78.6296 -96.61 -57.9522 -175.2325 63.3172 -177.6043 65.1154 -56.335 64.7446 -52.5357 -173.9861 58.1328 -63.093 175.4879 -64.6745 174.0998 52.6807 177.4808 56.2551 -65.164 -57.6864 -174.9528 64.172 -177.2205 65.5132 -55.362 63.7726 -53.4938 -174.369 58.0213 -63.883 175.0582 -62.9078 175.1879 54.1291 177.4659 55.5616 -65.4972 2.1046 -178.4475 -177.605 1.8429 -1.3823 178.2504 178.3185 -2.0488 3.4989 -175.9448 178.9959 -0.4478 -4.1435 174.456 -179.4512 -0.8516 179.3717 -0.387 0.6671 -179.0915 -179.5346 0.2153 0.8468</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="125">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="-4.504316"
                                 y3="2.34274"
                                 z3="-1.13226">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="4.010839"
                                 y3="3.032971"
                                 z3="0.125814">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="0.296148"
                                 y3="0.185731"
                                 z3="1.638441">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="2.227221"
                                 y3="-3.121538"
                                 z3="-1.339299">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-2.462241"
                                 y3="-2.800983"
                                 z3="-0.714986">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-2.684358"
                                 y3="0.524686"
                                 z3="0.112268">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="2.881775"
                                 y3="0.472425"
                                 z3="0.678674">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.282553"
                                 y3="-0.598025"
                                 z3="1.027821">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.771535"
                                 y3="-1.023358"
                                 z3="0.60056">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.654454"
                                 y3="0.054145"
                                 z3="-0.928897">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.283565"
                                 y3="1.661944"
                                 z3="0.885163">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="4.188172"
                                 y3="0.885782"
                                 z3="1.289637">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.710835"
                                 y3="1.115476"
                                 z3="-0.665962">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.078564"
                                 y3="-1.289487"
                                 z3="0.450025">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.385693"
                                 y3="-1.437018"
                                 z3="0.200213">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="0.226866"
                                 y3="-0.836682"
                                 z3="0.754341">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.965013"
                                 y3="1.225441"
                                 z3="-1.871565">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.608353"
                                 y3="2.798696"
                                 z3="-0.097581">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="4.203218"
                                 y3="2.418973"
                                 z3="1.414008">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="2.766581"
                                 y3="2.639947"
                                 z3="-0.491013">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="1.184257"
                                 y3="-2.490965"
                                 z3="-0.71207">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-1.189826"
                                 y3="-2.366063"
                                 z3="-0.442613">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-0.080725"
                                 y3="-2.984676"
                                 z3="-1.040484">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.097869"
                                 y3="-1.338178"
                                 z3="1.193294">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-2.013643"
                                 y3="-0.186603"
                                 z3="2.029209">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="3.523273"
                                 y3="-1.478417"
                                 z3="-0.093107">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.992397"
                                 y3="-1.432712"
                                 z3="1.616489">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-3.180389"
                                 y3="-0.780383"
                                 z3="-1.492165">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-4.59762"
                                 y3="-0.342642"
                                 z3="-0.495648">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-4.199335"
                                 y3="1.374825"
                                 z3="1.444079">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-2.533068"
                                 y3="2.011063"
                                 z3="1.626769">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="4.275415"
                                 y3="0.424245"
                                 z3="2.295965">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="5.064664"
                                 y3="0.550891"
                                 z3="0.693753">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="3.480686"
                                 y3="0.788841"
                                 z3="-1.39674">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="1.719649"
                                 y3="0.814663"
                                 z3="-1.0766">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-4.78135"
                                 y3="0.992628"
                                 z3="-2.576082">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-3.066432"
                                 y3="1.560735"
                                 z3="-2.418292">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-2.694827"
                                 y3="3.20125"
                                 z3="-0.569463">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-4.187576"
                                 y3="3.608939"
                                 z3="0.377072">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="5.194471"
                                 y3="2.80189"
                                 z3="1.715444">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="3.425246"
                                 y3="2.782624"
                                 z3="2.10829">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="1.926009"
                                 y3="3.01743"
                                 z3="0.117781">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="2.804425"
                                 y3="3.170353"
                                 z3="-1.459143">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-0.176594"
                                 y3="-3.808277"
                                 z3="-1.737187">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="1.23904"
                                 y3="0.596449"
                                 z3="1.685398">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="3.107382"
                                 y3="-2.708138"
                                 z3="-1.106123">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-2.462326"
                                 y3="-3.587238"
                                 z3="-1.319929">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a17" order="S"/>
                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a2 a20" order="S"/>
                           <bond atomRefs2="a2 a19" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a3 a45" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a4 a46" order="S"/>
                           <bond atomRefs2="a5 a22" order="S"/>
                           <bond atomRefs2="a5 a47" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a10 a29" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a11 a31" order="S"/>
                           <bond atomRefs2="a11 a30" order="S"/>
                           <bond atomRefs2="a12 a19" order="S"/>
                           <bond atomRefs2="a12 a33" order="S"/>
                           <bond atomRefs2="a12 a32" order="S"/>
                           <bond atomRefs2="a13 a20" order="S"/>
                           <bond atomRefs2="a13 a35" order="S"/>
                           <bond atomRefs2="a13 a34" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a22" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a17 a37" order="S"/>
                           <bond atomRefs2="a17 a36" order="S"/>
                           <bond atomRefs2="a18 a38" order="S"/>
                           <bond atomRefs2="a18 a39" order="S"/>
                           <bond atomRefs2="a19 a40" order="S"/>
                           <bond atomRefs2="a19 a41" order="S"/>
                           <bond atomRefs2="a20 a43" order="S"/>
                           <bond atomRefs2="a20 a42" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a22 a23" order="S"/>
                           <bond atomRefs2="a23 a44" order="S"/>
                        </bondArray>
                        <formula concise="C16H24N2O5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">300.1815999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C16H24N2O5/c19-14-9-15(20)13(11-18-3-7-23-8-4-18)16(21)12(14)10-17-1-5-22-6-2-17/h9,19-21H,1-8,10-11H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,11,12,13,17,18,19,20,23,8,9,14,15,22,21,16,6,7,5,4,3,1,2/E:(1,2,3,4)(5,6,7,8)(10,11)(12,13)(14,15)(17,18)(19,20)(22,23)/CRV:9.3,12.3,13.3,14.3,15.3,16.3/rA:47OOOOONNCCCCCCC3C3C3CCCCC3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s7;s6;s6;s7;s7;s8;s9;s3s14s15;s1s10;s1s11;s2s12;s2s13;s4s15;s5s14;s21s22;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s17;s17;s18;s18;s19;s19;s20;s20;s23;s3;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                        <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">23  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <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">24  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">34  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">35  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">36  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">37  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">38  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">39  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">40  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">41  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">42  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">43  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">44  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">45  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">46  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">47  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                     </list>
                  </module>
                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="278">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
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                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="278">1.13234 0.85943 0.94491 0.88224 1.16678 1.14403 1.12350 0.37818 0.31838 0.28928 1.13234 0.85941 0.94615 0.88245 1.11334 1.26413 1.05591 0.30036 0.44667 0.22863 1.13221 0.85952 0.93974 0.89269 1.17270 1.12650 1.18356 0.35517 0.34482 0.41814 1.13226 0.85947 0.94629 0.88862 0.99386 1.22407 1.25471 0.19105 0.44421 0.46982 1.13224 0.85949 0.94288 0.89650 1.11573 1.14270 1.21959 0.35159 0.35126 0.42900 1.15955 0.83071 0.84136 0.77948 1.09515 0.91957 0.95207 0.30246 0.09652 0.13146 1.15951 0.83080 0.83165 0.79138 1.04805 0.92470 1.00369 0.28615 0.12763 0.18067 1.17428 0.81413 0.72390 0.73193 0.90252 0.86286 0.88501 0.15120 0.09854 0.14282 1.17432 0.81408 0.72389 0.68815 0.91078 0.78488 0.94156 0.10629 0.06849 0.27055 1.17432 0.81415 0.73400 0.61627 0.87752 0.90581 0.85367 0.14864 0.10937 0.09819 1.17434 0.81419 0.73480 0.61171 0.92173 0.83345 0.87720 0.17996 0.06424 0.13750 1.17433 0.81418 0.73355 0.61446 0.82009 0.89512 0.91926 0.11114 0.06724 0.18650 1.17431 0.81419 0.73187 0.62529 0.95887 0.87579 0.80369 0.21469 0.04466 0.08628 1.17421 0.81386 0.74468 0.37242 0.90030 0.88032 0.86623 -0.08782 0.01710 0.11590 1.17412 0.81401 0.72846 0.36518 0.88052 0.90014 0.89495 -0.07995 0.07698 0.12577 1.17439 0.81369 0.76918 0.36297 0.96858 0.79511 0.78902 0.05037 0.11328 0.12584 1.17439 0.81414 0.74648 0.60255 0.93896 0.79157 0.86772 0.19631 0.07474 0.12748 1.17439 0.81414 0.74714 0.59622 0.87956 0.90081 0.81721 0.16272 0.13902 0.09409 1.17438 0.81414 0.74553 0.60655 0.97023 0.86430 0.76746 0.21281 0.09297 0.07870 1.17438 0.81415 0.74677 0.60685 0.78512 0.89195 0.92433 0.09890 0.10337 0.19137 1.17440 0.81382 0.77172 0.33834 0.84872 0.86484 0.84173 -0.00006 0.09138 0.10222 1.17440 0.81380 0.77337 0.32348 0.79353 0.88904 0.87125 0.00122 0.03376 0.07388 1.17416 0.81412 0.73200 0.54720 0.89560 0.90472 0.89597 0.19824 0.23825 0.24486 0.51092 0.27227 0.50743 0.26898 0.51898 0.32262 0.50778 0.23587 0.50880 0.25177 0.51241 0.29986 0.51350 0.29572 0.51199 0.27455 0.51160 0.27021 0.51135 0.27826 0.51170 0.27567 0.50622 0.23942 0.51686 0.27702 0.51622 0.29353 0.51593 0.29570 0.51678 0.27676 0.51455 0.26339 0.51530 0.28787 0.51465 0.27881 0.51418 0.26127 0.51394 0.23707 0.44246 0.16954 0.48079 0.18810 0.48105 0.15863</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">4.5955 -1.9212 0.8460</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">5.0523</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-136.9051 -142.2717 -132.7476</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">5.7369 5.5842 8.0935</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">0.4030 -4.9635 4.5605 5.7369 5.5842 8.0935</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">118.2510 -61.4144 2.6104 -40.3758 -104.0653 47.4869 4.6342 -3.7013 2.5918 -29.0395</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-7340.5427 -3371.7873 -992.2856 25.6688 -382.5997 23.2488 -69.2102 -352.4784 -174.3496 -1944.3101 -1242.2586 -689.2150 123.2014 -90.4971 70.1185</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-4.453952"
                                 y3="2.44364"
                                 z3="-1.135511">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="3.903893"
                                 y3="3.11177"
                                 z3="0.055109">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="0.453524"
                                 y3="0.251246"
                                 z3="1.492809">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="2.195001"
                                 y3="-3.427217"
                                 z3="-1.272748">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-2.554628"
                                 y3="-2.942237"
                                 z3="-0.500096">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-2.640348"
                                 y3="0.628227"
                                 z3="0.229291">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="2.850292"
                                 y3="0.456691"
                                 z3="0.565783">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.238837"
                                 y3="-0.546908"
                                 z3="1.061265">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.792064"
                                 y3="-1.042458"
                                 z3="0.487959">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.295114"
                                 y3="0.243313"
                                 z3="-1.045482">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.50373"
                                 y3="1.567023"
                                 z3="0.988026">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="4.079386"
                                 y3="0.946898"
                                 z3="1.256786">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.698141"
                                 y3="1.108432"
                                 z3="-0.773623">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.072137"
                                 y3="-1.310469"
                                 z3="0.468124">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.396703"
                                 y3="-1.529022"
                                 z3="0.126082">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="0.257099"
                                 y3="-0.864802"
                                 z3="0.689516">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.596227"
                                 y3="1.500214"
                                 z3="-1.875743">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.800349"
                                 y3="2.809609"
                                 z3="0.132898">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="4.032499"
                                 y3="2.480078"
                                 z3="1.375681">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="2.675653"
                                 y3="2.634902"
                                 z3="-0.606034">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="1.160795"
                                 y3="-2.677344"
                                 z3="-0.670833">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-1.234843"
                                 y3="-2.481222"
                                 z3="-0.312405">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-0.14219"
                                 y3="-3.165206"
                                 z3="-0.890862">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.097053"
                                 y3="-1.240867"
                                 z3="1.220498">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-1.926233"
                                 y3="-0.146808"
                                 z3="2.041947">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="3.568743"
                                 y3="-1.409253"
                                 z3="-0.22748">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="3.081569"
                                 y3="-1.41558"
                                 z3="1.492038">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-2.61726"
                                 y3="-0.420111"
                                 z3="-1.61174">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-4.244949"
                                 y3="-0.320649"
                                 z3="-0.864803">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-4.474197"
                                 y3="1.092603"
                                 z3="1.287437">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-2.973497"
                                 y3="1.873644"
                                 z3="1.909943">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="4.125841"
                                 y3="0.493051"
                                 z3="2.264462">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="4.990786"
                                 y3="0.644587"
                                 z3="0.692042">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="3.54276"
                                 y3="0.816446"
                                 z3="-1.437798">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="1.75428"
                                 y3="0.758954"
                                 z3="-1.228362">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-4.159349"
                                 y3="1.24965"
                                 z3="-2.790583">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-2.641988"
                                 y3="2.002324"
                                 z3="-2.147999">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-2.849485"
                                 y3="3.345701"
                                 z3="-0.078463">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-4.505734"
                                 y3="3.487637"
                                 z3="0.642261">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="4.971673"
                                 y3="2.867962"
                                 z3="1.80221">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="3.181049"
                                 y3="2.780796"
                                 z3="2.024248">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="1.784258"
                                 y3="2.937197"
                                 z3="-0.015674">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="2.652804"
                                 y3="3.137127"
                                 z3="-1.58612">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-0.272604"
                                 y3="-4.064658"
                                 z3="-1.501668">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="1.444652"
                                 y3="0.564846"
                                 z3="1.317486">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="3.077465"
                                 y3="-3.009595"
                                 z3="-1.114296">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-2.555427"
                                 y3="-3.775763"
                                 z3="-1.03228">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a17" order="S"/>
                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a2 a20" order="S"/>
                           <bond atomRefs2="a2 a19" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a3 a45" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a4 a46" order="S"/>
                           <bond atomRefs2="a5 a22" order="S"/>
                           <bond atomRefs2="a5 a47" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a10 a29" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a11 a30" order="S"/>
                           <bond atomRefs2="a11 a31" order="S"/>
                           <bond atomRefs2="a12 a19" order="S"/>
                           <bond atomRefs2="a12 a33" order="S"/>
                           <bond atomRefs2="a12 a32" order="S"/>
                           <bond atomRefs2="a13 a20" order="S"/>
                           <bond atomRefs2="a13 a34" order="S"/>
                           <bond atomRefs2="a13 a35" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a22" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a17 a37" order="S"/>
                           <bond atomRefs2="a17 a36" order="S"/>
                           <bond atomRefs2="a18 a38" order="S"/>
                           <bond atomRefs2="a18 a39" order="S"/>
                           <bond atomRefs2="a19 a41" order="S"/>
                           <bond atomRefs2="a19 a40" order="S"/>
                           <bond atomRefs2="a20 a42" order="S"/>
                           <bond atomRefs2="a20 a43" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a22 a23" order="S"/>
                           <bond atomRefs2="a23 a44" order="S"/>
                        </bondArray>
                        <formula concise="C16H24N2O5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">300.1815999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C16H24N2O5/c19-14-9-15(20)13(11-18-3-7-23-8-4-18)16(21)12(14)10-17-1-5-22-6-2-17/h9,19-21H,1-8,10-11H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,11,12,13,17,18,19,20,23,8,9,14,15,22,21,16,6,7,5,4,3,1,2/E:(1,2,3,4)(5,6,7,8)(10,11)(12,13)(14,15)(17,18)(19,20)(22,23)/CRV:9.3,12.3,13.3,14.3,15.3,16.3/rA:47OOOOONNCCCCCCC3C3C3CCCCC3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s7;s6;s6;s7;s7;s8;s9;s3s14s15;s1s10;s1s11;s2s12;s2s13;s4s15;s5s14;s21s22;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s17;s17;s18;s18;s19;s19;s20;s20;s23;s3;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="1128">0.000000 8.468621 0.000000 5.983141 4.706870 0.000000 8.870984 6.887806 4.920584 0.000000 5.746203 8.869710 4.818608 4.836442 0.000000 2.906470 7.001815 3.363129 6.487168 3.645212 0.000000 7.758502 2.901776 2.578001 4.346763 6.473173 5.503616 0.000000 4.321566 7.220208 2.841141 5.779508 2.876661 1.494768 5.210753 0.000000 8.203248 4.322168 2.855200 3.023847 5.759560 5.689394 1.502297 5.087653 0.000000 2.488463 7.827199 4.527170 6.608010 3.315644 1.483888 6.356707 2.485669 6.407682 0.000000 2.486120 7.624267 4.200705 7.907532 4.842389 1.484063 6.464110 2.464552 6.833482 2.435341 0.000000 8.987835 2.482236 3.699529 5.392804 7.888102 6.805302 1.492803 6.495354 2.491150 7.757495 7.613175 0.000000 7.284654 2.480725 3.302997 4.590685 6.638849 5.453064 1.497305 5.520934 2.495343 6.061472 6.463507 2.460994 0.000000 5.301099 6.669906 2.411758 4.264440 2.407883 2.504969 4.303236 1.515266 3.873535 3.105941 3.803012 5.679426 4.648442 0.000000 7.183580 5.275224 2.434520 2.489408 4.242911 4.578445 2.499863 3.880240 1.521424 5.150425 5.860263 3.821709 3.075609 2.501985 0.000000 6.039082 5.432744 1.389038 3.764561 3.692793 3.291829 2.913127 2.543412 2.549164 4.105649 4.488508 4.267779 3.463108 1.419331 1.434345 0.000000 1.474343 7.910569 5.413644 7.627680 4.765784 2.470877 6.971915 3.828737 7.270662 1.536165 2.866041 8.308666 6.402127 4.445748 6.173567 5.198266 0.000000 1.473090 7.710557 5.146845 8.764592 5.919142 2.472514 7.067860 3.816594 7.643586 2.868749 1.537286 8.174536 6.778360 4.952834 6.770016 5.502182 2.406412 0.000000 8.850269 1.469518 4.217876 6.729540 8.735576 7.019292 2.479444 6.970736 3.838618 8.034866 7.601230 1.538498 2.877748 6.422555 4.958004 5.090452 8.350410 7.937670 0.000000 7.151797 1.474139 3.876186 6.117583 7.646669 5.743204 2.479568 6.087365 3.838405 6.446928 6.470407 2.879223 1.535807 5.546684 4.417010 4.446997 6.498935 6.520364 2.406698 0.000000 7.613526 6.447124 3.709207 1.412159 3.728765 5.117198 3.769057 4.369945 2.583928 5.340948 6.521062 5.036766 4.087309 2.855093 1.417522 2.439779 6.444614 7.440806 6.247712 5.524396 0.000000 5.940911 7.604159 3.684531 3.685240 1.410530 3.455076 5.107923 2.576149 4.350472 3.493595 4.819466 6.515781 5.344783 1.416461 2.832665 2.417137 4.885897 5.896865 7.430278 6.446156 2.430230 0.000000 7.078862 7.527687 4.208196 2.382635 2.454031 4.678212 4.918831 3.881007 3.875184 4.645733 6.101160 6.272439 5.132758 2.480261 2.465657 2.819377 5.887826 7.080157 7.377972 6.454659 1.408614 1.412918 0.000000 4.579033 8.325673 3.860978 6.245177 2.479784 2.164390 6.219427 1.115110 5.937817 2.716005 2.846696 7.502594 6.563535 2.161295 4.634072 3.416679 4.165262 4.252512 8.043633 7.189016 4.875435 2.712212 4.110004 0.000000 4.816225 6.968230 2.474519 6.223573 3.830312 2.096750 5.035719 1.104327 5.047712 3.399742 2.556650 6.154684 5.557688 2.135534 4.077126 2.666744 4.566164 3.987127 6.546062 5.993920 4.826234 3.386811 4.571095 1.800712 0.000000 8.946113 4.542227 3.926989 2.655548 6.318231 6.550785 2.151089 6.011030 1.117865 7.107224 7.768883 2.831121 2.719366 4.693761 2.203885 3.479123 7.906868 8.498952 4.232267 4.158858 2.757323 4.922476 4.158663 6.823330 6.077733 0.000000 8.864630 4.820568 3.112062 3.532241 6.169765 6.205805 2.101627 5.408038 1.109598 7.060667 7.246799 2.575322 3.413337 4.279336 2.171975 2.987479 8.027251 8.189034 4.011728 4.579637 3.155856 4.798231 4.374017 6.187053 5.195216 1.787210 0.000000 3.435302 7.601185 4.417993 5.684668 2.756954 2.118712 5.950169 2.702635 5.835824 1.104656 3.390179 7.412302 5.593959 2.739704 4.512384 3.708836 2.171571 3.856755 7.845704 6.193503 4.500456 2.801343 3.765791 2.987543 3.728491 6.415701 6.565139 0.000000 2.785365 8.889959 5.287821 7.161714 3.140529 2.161516 7.279649 2.790237 7.202120 1.119323 2.746942 8.683455 7.089224 3.580947 5.854081 4.793793 2.181371 3.315358 9.021086 7.529740 5.900314 3.746193 4.992476 2.552048 3.722347 7.914862 7.773766 1.793650 0.000000 2.774237 8.705634 5.003248 8.453492 4.812480 2.167561 7.387376 2.781364 7.615524 2.748462 1.120950 8.554879 7.462618 4.245002 6.533692 5.155008 3.307973 2.176038 8.619557 7.555414 7.056944 5.081844 6.452923 2.710368 2.932157 8.558221 7.963821 3.760552 2.584952 0.000000 3.433866 7.229928 3.814530 8.058661 5.401523 2.118169 6.142560 2.668155 6.615692 3.390569 1.106840 7.143433 6.320961 3.979018 5.818844 4.407411 3.854693 2.172004 7.052459 6.230774 6.668153 5.189085 6.422680 3.192301 2.279564 7.625411 6.903438 4.217875 3.759087 1.802676 0.000000 9.432786 3.433393 3.760297 5.622144 8.004540 7.066931 2.124584 6.560360 2.700502 8.129494 7.809805 1.106139 3.412767 5.787788 4.013682 4.392196 8.819637 8.528452 2.178743 3.863977 5.240119 6.650074 6.446317 7.501102 6.089871 3.184162 2.308683 7.831233 8.973547 8.676099 7.241016 0.000000 9.786706 2.770200 4.624142 5.315675 8.439181 7.645169 2.152431 7.336445 2.778875 8.475620 8.549578 1.113991 2.760352 6.374277 4.238197 4.968506 9.003466 9.071053 2.180528 3.317558 5.249902 7.038327 6.585404 8.321498 7.091805 2.661951 2.920512 8.020184 9.415639 9.494267 8.150071 1.800999 0.000000 8.166183 2.761829 4.295497 4.455600 7.223927 6.406672 2.150179 6.444448 2.779858 6.873057 7.490060 2.750594 1.113447 5.427115 3.542951 4.260004 7.185017 7.769237 3.305023 2.179561 4.297506 5.913258 5.452664 7.442190 6.553348 2.533630 3.711950 6.285314 7.891117 8.471999 7.401800 3.761820 2.581188 0.000000 6.433422 3.435677 3.058514 4.209541 5.726768 4.631911 2.124044 4.784626 2.695893 5.078947 5.762986 3.408432 1.104444 3.892198 2.682763 2.925131 5.440265 6.075534 3.864401 2.180689 3.531459 4.502507 4.371445 5.790650 5.006146 2.999194 3.727046 4.543955 6.106428 6.725659 5.783024 4.230228 3.765103 1.801619 0.000000 2.061957 8.751076 6.373607 8.034593 5.039185 3.437030 7.812110 4.663982 8.020271 2.192030 3.848175 9.184205 7.149353 5.167617 6.862775 6.007247 1.103097 3.333032 9.272438 7.308108 6.943959 5.349160 6.263981 4.839414 5.503659 8.565202 8.824692 2.560433 2.486322 4.093171 4.887798 9.735004 9.809167 7.831998 6.136149 0.000000 2.122051 6.995221 5.089593 7.324101 5.212668 2.745844 6.318128 4.118312 6.763720 2.176290 3.281271 7.608112 5.586138 4.503680 5.826911 4.967556 1.112120 2.682537 7.562629 5.572713 6.208259 5.044963 5.876458 4.698101 4.763059 7.341692 7.595462 2.481205 3.100368 3.998351 4.073494 8.218956 8.256423 6.337335 4.660351 1.811579 0.000000 2.122588 6.758749 4.791076 8.529102 6.308952 2.742830 6.422530 4.101740 7.169648 3.280019 2.174656 7.452946 6.022025 5.013745 6.467989 5.288571 2.682100 1.111849 7.086999 5.595599 7.260187 6.051019 7.097981 4.773384 4.188812 7.989083 7.766188 4.072617 4.000971 3.095452 2.477113 7.891900 8.328238 7.007548 5.404459 3.669437 2.476024 0.000000 2.062302 8.438475 5.982633 9.817450 6.815797 3.438959 7.956357 4.646713 8.590893 3.852236 2.193702 8.974257 7.717589 5.902689 7.763510 6.452173 3.334277 1.103060 8.628703 7.338783 8.475893 6.872947 8.102549 4.967645 4.671417 9.483310 9.073634 4.890537 4.103937 2.480612 2.561200 9.279180 9.913088 8.731562 7.080446 4.112541 3.669504 1.811836 0.000000 9.881936 2.062027 5.230354 7.536216 9.782854 8.089088 3.441400 8.012601 4.665762 9.128959 8.613233 2.187270 3.860027 7.467711 5.909592 6.115458 9.423745 8.929634 1.102011 3.335515 7.168622 8.462045 8.354839 9.073324 7.531761 4.937855 4.692273 8.947535 10.110703 9.625038 8.007871 2.563067 2.485203 4.092451 4.897336 10.348345 8.620981 8.058268 9.568214 0.000000 8.269885 2.123572 3.757718 7.098022 8.486661 6.460967 2.763691 6.432426 4.138692 7.602812 6.872646 2.181557 3.295161 6.103242 5.036016 4.860184 7.923465 7.233115 1.111773 2.682367 6.413749 7.255956 7.409233 7.498957 5.886893 4.772536 4.231160 7.555568 8.550499 7.873734 6.222091 2.486788 3.100534 3.996908 4.086930 8.911143 7.205653 6.411541 7.841948 1.806442 0.000000 6.357113 2.127990 3.355698 6.500363 7.323137 4.996848 2.761781 5.429924 4.136058 5.841022 5.554062 3.293640 2.180379 5.141568 4.485244 4.157488 5.871490 5.588039 2.683173 1.111078 5.686915 6.209854 6.458829 6.543052 5.245249 4.703284 4.785695 5.761276 6.905499 6.653487 5.241695 4.081162 4.004840 3.100379 2.493242 6.773064 5.001245 4.652138 6.348217 3.670029 2.477251 0.000000 7.154716 2.063855 4.758670 6.587746 8.078085 6.132517 3.443025 6.671499 4.667989 6.636579 6.855243 3.861911 2.185820 6.154365 5.126633 5.189736 6.466356 6.686215 3.332796 1.101508 6.072224 6.949963 6.929269 7.752728 6.701841 4.832640 5.512352 6.358315 7.749549 7.951827 6.743449 4.897749 4.107180 2.489895 2.567302 7.170686 5.444108 5.708916 7.505546 4.114654 3.666166 1.805726 0.000000 7.744397 8.447947 5.302942 2.558869 2.733241 5.534040 5.871067 4.775905 4.741782 5.282261 6.953746 7.187808 6.009678 3.479209 3.444649 3.914199 6.492627 7.897617 8.345455 7.374177 2.160917 2.201708 1.095037 4.833373 5.535454 4.840525 5.218272 4.335003 5.495701 7.213171 7.361885 7.369041 7.395446 6.195665 5.239293 6.708947 6.545228 7.973660 8.919249 9.299423 8.439197 7.447472 7.773728 0.000000 6.658873 3.758760 1.054239 4.817562 5.621164 4.227932 1.597680 3.856130 2.255451 5.305882 5.059583 2.662982 2.497890 3.251530 2.409570 1.961766 6.040040 5.826855 3.220008 3.082276 3.813893 4.372045 4.616076 4.888465 3.520535 3.285688 2.575277 5.103884 6.157764 5.942408 4.645858 2.844414 3.601750 3.472312 2.571943 6.982122 5.547663 5.302965 6.663763 4.240186 2.902589 2.742389 4.062903 5.685852 0.000000 9.298411 6.286620 4.931040 0.989069 5.665884 6.908861 3.858680 6.249876 2.553096 7.155131 8.287177 4.720139 4.149468 4.755026 2.560389 3.975970 8.090509 9.095216 6.103162 5.681560 1.995162 4.417941 3.231148 6.834056 6.572246 1.894437 3.055139 6.275569 7.804513 8.923225 8.343032 4.978316 4.502965 3.867783 3.995722 8.562861 7.674635 8.751655 10.139252 6.829327 6.587095 6.184148 6.179413 3.533578 4.621284 0.000000 6.503539 9.504911 5.625537 4.769263 0.988931 4.581910 7.049062 3.861174 6.194977 4.086598 5.790187 8.459556 7.177900 3.244848 4.691373 4.398702 5.443402 6.802544 9.398649 8.285078 3.891976 1.984439 2.493289 3.434248 4.797507 6.614646 6.611987 3.405877 3.849720 5.723963 6.383358 8.586654 8.913928 7.644653 6.259048 5.560484 5.885458 7.191070 7.704854 10.432193 9.232442 8.057927 8.672973 2.348418 6.353182 5.685351 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3022706 0.1732405 0.1246371</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= 268 268 268 268 268 MxSgAt= 47 MxSgA2= 47.</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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= 17391 NPrTT= 88126 LenC2= 15078 LenP2D= 46772.</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= 278 RedAO= T EigKep= 2.29D-04 NBF= 278</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 278 1.00D-06 EigRej= -1.00D+00 NBFU= 278</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= 268 268 268 268 269 MxSgAt= 47 MxSgA2= 47.</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">-1107.91538221870</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1108.00830385320</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.092921634502</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1108.22531910091</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.217015247707</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1108.23432988506</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.009010784146</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1108.25002528211</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.015695397052</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1108.25104049728</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001015215171</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1108.25109961768</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000059120406</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1108.25110927873</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000009661048</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1108.25115810197</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000048823235</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1108.25115810144</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000524</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1108.25115869994</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000598500</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1108.25115888854</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000188600</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1108.25115890679</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000018246</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1108.25115890775</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000960</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1108.25115890779</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000043</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1108.25115890781</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000012</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1108.25115891</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">16</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.103660141309e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.737077546248e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.451790359422e+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">Keep J ints in memory in canonical form, NReq=763114883.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      253832 IEndB=      253832 NGot=   939524096 MDV=   187267894</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   187267894 LenY=   187190169</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">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  38781 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">1.80802323e+00 -7.55850295e-01 3.32829733e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="47">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="47">8 8 8 8 8 7 7 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</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.017915103 0.008638314 -0.003494351</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013198707 0.012078143 -0.007997522</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.015788046 0.031909925 0.025573072</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.030876714 -0.012182520 -0.012260245</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.027465366 -0.015608703 -0.008453181</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.014612288 -0.000698909 0.011624073</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010862517 -0.007834924 -0.001773848</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003143879 0.002037431 0.005126334</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004705469 0.003753015 0.011486778</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.014101089 -0.000452337 -0.010634061</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012191913 0.004061726 -0.002701909</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004963395 0.002770146 0.009899580</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.016002359 0.001993479 0.000195180</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005209119 -0.002088204 0.002233425</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003687220 -0.001386078 -0.003569540</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006475110 -0.016326540 -0.010684164</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006641558 -0.006202392 -0.002790299</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004833124 0.003782933 0.008150098</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011011703 -0.000481887 0.002884395</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000154987 0.001349106 -0.010664515</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009244125 0.002367490 0.002819273</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013515686 0.000580552 0.002234384</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002611016 0.006568446 0.004538936</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001746315 0.002493168 -0.002523468</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001257506 0.000717109 -0.008610639</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004920371 0.006383780 0.001800345</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002540098 0.004302199 -0.003555262</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003398750 0.005379630 0.002767591</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002802569 0.000526359 0.003784800</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004525536 -0.002069502 0.000103474</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001453803 -0.001064474 -0.002248947</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001228466 0.000703618 -0.002042505</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000749678 -0.000527176 -0.003682373</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004119106 -0.001306807 0.001983433</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004598170 0.001420514 0.002903450</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003591255 -0.005611016 -0.003306732</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005535600 -0.003193691 -0.002612256</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006563648 0.000834116 0.002248308</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005459463 0.001901919 0.004834615</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001328567 -0.004199044 0.006460457</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002696729 -0.002442307 0.005831540</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006234238 -0.002013966 0.000371739</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006935644 -0.003739153 -0.000904999</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000099973 -0.005683949 -0.005046534</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006519187 -0.009215015 -0.009654804</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007766222 -0.005012055 -0.003209809</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000317298 0.002787530 0.002566681</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.031909925</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.008043524</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">-1108.27022344238</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1108.27025189683</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000028454450</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1108.27025174887</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000147962</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1108.27025206401</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000315143</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1108.27025207963</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000015621</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1108.27025208481</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000005178</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1108.27025208500</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000186</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1108.27025208500</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">-1108.27025208</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">8</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.103052754362e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.715698378073e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.441393524185e+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">Keep J ints in memory in canonical form, NReq=763114883.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      253832 IEndB=      253832 NGot=   939524096 MDV=   187267894</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   187267894 LenY=   187190169</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">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  38781 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</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="278">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="278">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="278">-18.797409 -18.790925 -18.776376 -18.753035 -18.742956 -14.044524 -13.973938 -9.973111 -9.966961 -9.963659 -9.960468 -9.960454 -9.956489 -9.952020 -9.945272 -9.924308 -9.923149 -9.913497 -9.904745 -9.904469 -9.899630 -9.897698 -9.896588 -0.974483 -0.968220 -0.952115 -0.941541 -0.915391 -0.875056 -0.820308 -0.771839 -0.723331 -0.716231 -0.688245 -0.680773 -0.656467 -0.630282 -0.611517 -0.605301 -0.575046 -0.569365 -0.560315 -0.536164 -0.533702 -0.507518 -0.490297 -0.484639 -0.465812 -0.454433 -0.443041 -0.440142 -0.437610 -0.431046 -0.417790 -0.409396 -0.407564 -0.403463 -0.397990 -0.389279 -0.386589 -0.383632 -0.370829 -0.368702 -0.360768 -0.352477 -0.343140 -0.340280 -0.335620 -0.332469 -0.331867 -0.326437 -0.324189 -0.318096 -0.306313 -0.301173 -0.297214 -0.291368 -0.281682 -0.275250 -0.241493 -0.236556 -0.224768 -0.214544 -0.190283 -0.187008 -0.180725 -0.148781 -0.025080 -0.020642 0.009667 0.030718 0.033742 0.056987 0.068298 0.069710 0.081142 0.087318 0.093312 0.097740 0.105287 0.108807 0.110310 0.120088 0.121649 0.121979 0.129687 0.136195 0.140134 0.143220 0.146803 0.149878 0.150299 0.158661 0.159655 0.161393 0.167195 0.172153 0.179895 0.181237 0.186610 0.188684 0.193922 0.197399 0.199789 0.204560 0.208191 0.212404 0.217338 0.220468 0.223372 0.228252 0.230966 0.240774 0.251205 0.255641 0.264443 0.282572 0.285460 0.290262 0.294559 0.298303 0.305629 0.305983 0.311940 0.318619 0.327759 0.331513 0.337484 0.339691 0.344097 0.351692 0.355669 0.357057 0.365763 0.368991 0.376038 0.382352 0.386057 0.388619 0.393033 0.401792 0.407509 0.409153 0.418960 0.428154 0.435410 0.439129 0.441564 0.453137 0.460225 0.476354 0.480438 0.490198 0.497296 0.510392 0.529141 0.536979 0.547117 0.565255 0.587986 0.590722 0.602372 0.614190 0.622359 0.639684 0.664143 0.692929 0.694329 0.710719 0.721981 0.733900 0.743673 0.747885 0.770433 0.775805 0.800824 0.808980 0.832378 0.850655 0.857396 0.863559 0.876343 0.877624 0.885638 0.893816 0.908285 0.920413 0.926469 0.936195 0.937406 0.943530 0.954421 0.965734 0.975458 0.984728 0.991956 0.994402 1.017450 1.025047 1.039500 1.044797 1.063319 1.072366 1.084280 1.099588 1.110374 1.111844 1.126863 1.129836 1.134947 1.140223 1.153360 1.156020 1.165590 1.193729 1.202657 1.204347 1.213317 1.224738 1.245704 1.263490 1.278673 1.294812 1.335771 1.364979 1.405170 1.466817 1.512825 1.526163 1.621453 1.684333 1.699011 1.721376 1.769215 1.823407 22.324003 22.459569 22.497506 22.533207 22.558466 22.568273 22.570006 22.596456 22.612224 22.625616 22.628505 22.673988 22.677792 22.692526 22.738028 22.814040 31.505696 31.557257 41.504905 41.506813 41.537011 41.540555 41.595836</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="278">29.116860 29.116768 29.118223 29.115862 29.118402 22.049088 22.049333 15.956303 15.956112 15.957449 15.958210 15.955111 15.958375 15.957323 15.957058 15.958502 15.958493 15.953380 15.957485 15.957226 15.957166 15.953079 15.952833 2.566508 2.578647 2.345833 2.473608 2.397632 1.914737 1.817571 1.682966 1.507799 1.601394 1.666499 1.512925 1.774222 1.703595 1.544703 1.726436 1.705584 1.538019 1.652347 1.329524 1.712521 1.631789 1.458664 1.342440 1.414475 1.387249 1.249771 1.461304 1.367177 1.209441 1.314857 1.586094 1.400915 1.272026 1.139722 1.366904 1.530995 1.310999 1.309555 1.371444 1.312950 1.582303 1.451782 1.206142 1.560789 1.806929 1.606009 1.745769 1.781795 1.625050 1.507825 1.885317 1.286547 1.904655 1.670101 2.060622 2.029317 2.027086 2.185404 2.084391 1.777058 2.140372 1.728977 1.691658 1.795012 1.749352 1.550853 1.845289 1.618792 1.418527 1.916319 1.381319 1.558463 1.698195 1.482301 1.476834 1.457238 1.465214 1.360933 1.533436 1.416932 1.549849 1.307953 1.370596 1.380912 1.602638 1.426148 1.368952 1.591436 1.381693 1.516852 1.535655 1.416058 1.576238 1.686784 1.532426 1.588458 1.333380 1.609386 1.719141 1.551807 1.508273 1.604204 1.648518 1.486631 1.541424 1.330585 1.640212 1.373948 2.026090 1.606092 1.534996 1.647680 1.575151 1.809218 1.394517 1.929843 1.755795 1.628651 1.671732 1.898649 2.112097 1.622331 1.816924 1.668885 1.878140 1.755557 1.848776 2.171787 2.058964 1.902672 2.062071 1.825192 1.475837 2.210236 2.021161 2.542016 1.848890 1.906084 1.976236 2.599414 2.264536 2.038309 2.062694 1.876895 2.138517 2.073972 2.013585 2.089293 2.037137 2.024887 2.096584 1.926758 1.992478 1.976547 2.212310 2.926049 2.403577 2.043307 2.070012 2.544025 2.387422 2.524279 2.652986 2.435928 2.477782 2.395478 2.523538 2.448446 2.585531 2.489838 2.585527 2.530649 2.726052 2.371905 2.597855 2.746380 2.833961 3.011470 2.822096 2.700279 2.947278 2.859667 2.872202 2.948380 2.926161 2.903580 2.833717 2.705169 2.807527 2.743260 2.726315 3.010067 2.848815 2.845504 2.920741 2.786468 2.759477 2.707305 2.674433 2.682987 2.673417 2.762393 2.786137 2.855488 2.753414 2.764264 2.779911 2.755806 2.793565 2.755467 2.812950 2.745760 2.867222 2.766019 2.846896 2.774553 3.102184 2.798458 2.965478 2.902515 3.105865 3.292755 2.925031 3.201039 3.612004 3.844385 5.150611 5.066928 5.174432 5.118151 5.268483 57.406555 57.404393 57.404429 57.412324 57.408730 57.412134 57.385571 57.397446 57.379180 57.398307 57.392620 57.391436 57.399096 57.394051 57.397461 57.387252 80.071530 80.072411 105.846676 105.846949 105.846239 105.845675 105.842346</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.103052754362D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT8467.100S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Thu Feb  1 09:27:51 2018</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="47">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="47">O O O O O N N 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</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="47">-0.239068 -0.229391 -0.425043 -0.404358 -0.440985 -0.108328 -0.184222 -0.487181 -0.482983 -0.331947 -0.349103 -0.335856 -0.329632 0.202804 0.119816 0.037578 -0.334335 -0.325283 -0.327060 -0.337202 0.152904 0.252266 -0.645115 0.216808 0.223592 0.158402 0.256356 0.239429 0.187722 0.190785 0.213458 0.218191 0.210391 0.212627 0.254352 0.206125 0.190252 0.188368 0.206463 0.222062 0.196829 0.206536 0.224556 0.248987 0.387994 0.331118 0.360319</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="82">-14.04452 -13.97394 -9.97311 -9.96696 -9.96366 -9.96047 -9.96045 -9.95649 -9.95202 -9.94527 -9.92431 -9.92315 -9.91350 -9.90474 -9.90447 -9.89963 -9.89770 -9.89659 -0.97448 -0.96822 -0.95212 -0.94154 -0.91539 -0.87506 -0.82031 -0.77184 -0.72333 -0.71623 -0.68824 -0.68077 -0.65647 -0.63028 -0.61152 -0.60530 -0.57505 -0.56937 -0.56031 -0.53616 -0.53370 -0.50752 -0.49030 -0.48464 -0.46581 -0.45443 -0.44304 -0.44014 -0.43761 -0.43105 -0.41779 -0.40940 -0.40756 -0.40346 -0.39799 -0.38928 -0.38659 -0.38363 -0.37083 -0.36870 -0.36077 -0.35248 -0.34314 -0.34028 -0.33562 -0.33247 -0.33187 -0.32644 -0.32419 -0.31810 -0.30631 -0.30117 -0.29721 -0.29137 -0.28168 -0.27525 -0.24149 -0.23656 -0.22477 -0.21454 -0.19028 -0.18701 -0.18072 -0.14878</array>
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                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="278">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
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                                dataType="xsd:double"
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                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <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">16  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <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">17  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <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">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <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">19  C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <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">20  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">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <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>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <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">22  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <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">23  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
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                           <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">24  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">34  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">35  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">36  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">37  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">38  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">39  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">40  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">41  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">42  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">43  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">44  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">45  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">46  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">47  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </list>
                     </module>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                     <module cmlx:templateRef="l601.grossorbpop">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="278">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="278">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S|38  H  1S|2S|39  H  1S|2S|40  H  1S|2S|41  H  1S|2S|42  H  1S|2S|43  H  1S|2S|44  H  1S|2S|45  H  1S|2S|46  H  1S|2S|47  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="278">1.13243 0.85935 0.94967 0.90132 1.15673 1.20443 1.03941 0.38128 0.38244 0.24256 1.13243 0.85934 0.95095 0.90097 1.11895 1.24981 1.03102 0.32225 0.44213 0.23056 1.13229 0.85943 0.94287 0.90953 1.18355 1.09448 1.17709 0.33856 0.33973 0.44599 1.13231 0.85943 0.94884 0.89864 0.98928 1.19730 1.26616 0.20233 0.43395 0.48933 1.13230 0.85944 0.94687 0.90377 1.09136 1.11922 1.24428 0.35870 0.32604 0.45549 1.15945 0.83083 0.83481 0.75392 1.11554 0.97115 0.91012 0.30244 0.14489 0.06952 1.15943 0.83088 0.81999 0.79627 1.07559 0.92682 1.00051 0.32394 0.13328 0.18087 1.17428 0.81412 0.72654 0.70357 0.90566 0.85433 0.89054 0.16247 0.09455 0.15020 1.17433 0.81409 0.72430 0.68736 0.91179 0.77174 0.94909 0.12139 0.06127 0.25954 1.17432 0.81418 0.73413 0.60589 0.91405 0.89829 0.82802 0.18760 0.08913 0.07507 1.17433 0.81420 0.73403 0.60645 0.89352 0.85709 0.88551 0.16870 0.06662 0.13289 1.17433 0.81418 0.73410 0.61182 0.82735 0.89307 0.91461 0.11829 0.06174 0.18028 1.17432 0.81417 0.73296 0.61604 0.96134 0.87793 0.79876 0.21950 0.04506 0.08505 1.17424 0.81389 0.74241 0.40611 0.89730 0.87904 0.85634 -0.08343 -0.04729 0.15226 1.17416 0.81403 0.72801 0.39292 0.87031 0.89350 0.88863 -0.08061 0.02141 0.14730 1.17445 0.81369 0.76576 0.40965 0.95332 0.78990 0.78232 0.04157 0.12001 0.14805 1.17441 0.81413 0.74385 0.61616 0.88085 0.82878 0.87464 0.16082 0.09079 0.14207 1.17441 0.81414 0.74425 0.61332 0.91882 0.90194 0.76334 0.18037 0.13813 0.07327 1.17439 0.81414 0.74277 0.62298 0.97298 0.85656 0.76149 0.20794 0.09234 0.07752 1.17440 0.81416 0.74415 0.62176 0.79043 0.87836 0.92197 0.10045 0.09880 0.18386 1.17445 0.81386 0.76699 0.38583 0.84517 0.85729 0.82400 0.01667 0.07831 0.13476 1.17446 0.81383 0.77038 0.36699 0.77692 0.89420 0.85294 0.01411 0.01147 0.11085 1.17419 0.81415 0.73217 0.55399 0.88800 0.90440 0.88483 0.18714 0.21736 0.24771 0.51033 0.27046 0.51225 0.26206 0.51510 0.30389 0.51026 0.23382 0.51441 0.26384 0.50911 0.30159 0.50942 0.30743 0.51371 0.27662 0.51245 0.26218 0.51054 0.27549 0.51076 0.27429 0.50959 0.23481 0.51627 0.27495 0.51260 0.30314 0.51237 0.30002 0.51631 0.27575 0.51475 0.25934 0.51145 0.28759 0.51068 0.27711 0.51456 0.25758 0.50867 0.24995 0.43890 0.15655 0.48642 0.17382 0.48467 0.15861</matrix>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="47">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="47">O O O O O N N 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</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="47">-0.249605 -0.238411 -0.423530 -0.417583 -0.437468 -0.092672 -0.247581 -0.476266 -0.474893 -0.320675 -0.333336 -0.329761 -0.325134 0.209133 0.150333 0.001279 -0.326507 -0.321980 -0.323122 -0.328330 0.102679 0.213837 -0.603936 0.219210 0.225691 0.181009 0.255925 0.221755 0.189300 0.183146 0.209668 0.225374 0.213969 0.214951 0.255601 0.208780 0.184255 0.187617 0.207938 0.225909 0.200961 0.212208 0.227859 0.241384 0.404552 0.339756 0.356712</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">2.08230681e+00 -7.46262358e-01 2.09260450e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">5.2927 -1.8968 0.5319</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">5.6474</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-135.8301 -143.8005 -133.3879</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">4.8646 3.4347 7.8736</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">1.8427 -6.1277 4.2849 4.8646 3.4347 7.8736</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">134.5303 -64.4860 0.2001 -43.0322 -98.7551 56.7383 8.3036 3.2710 7.6053 -28.4595</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-7104.2788 -3669.7360 -950.7350 41.4998 -338.7485 104.4413 -44.7846 -265.9424 -162.9890 -1927.7242 -1197.0455 -742.1167 161.0948 -70.2217 77.7104</array>
                  </list>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:zmat">0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-1108.2702521</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">7.793E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">9.409E-6</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">1.3700257,-4.5557779,3.1857522,3.6167424,2.5535948,5.8538461</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C16H24N2O5)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">2.0823068 -0.7462624 0.2092605</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-4.45395186"
                        y3="2.44363952"
                        z3="-1.13551145">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000001556 0.000002560 -0.000006328</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000002891 0.000001865 -0.000003847</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000026633 -0.000013086 0.000009391</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000013873 -0.000005474 0.000002498</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000000554 -0.000003594 0.000000397</array>
                     </property>
                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.43" size="3">0.000004323 -0.000006476 0.000000487</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.44" size="3">0.000006703 0.000031231 0.000023238</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.45" size="3">-0.000011109 -0.000003571 0.000004465</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.46" size="3">0.000000890 0.000005231 -0.000000683</array>
                     </property>
                  </atom>
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                        y3="3.11176978"
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                        z3="0.56578258"/>
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                        id="a45"
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                        id="a47"
                        x3="-2.55542704"
                        y3="-3.7757631"
                        z3="-1.03227951"/>
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               <bondArray>
                  <bond atomRefs2="a1 a17" order="S"/>
                  <bond atomRefs2="a1 a18" order="S"/>
                  <bond atomRefs2="a2 a20" order="S"/>
                  <bond atomRefs2="a2 a19" order="S"/>
                  <bond atomRefs2="a3 a16" order="S"/>
                  <bond atomRefs2="a3 a45" order="S"/>
                  <bond atomRefs2="a4 a21" order="S"/>
                  <bond atomRefs2="a4 a46" order="S"/>
                  <bond atomRefs2="a5 a22" order="S"/>
                  <bond atomRefs2="a5 a47" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a8 a25" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a9 a26" order="S"/>
                  <bond atomRefs2="a9 a27" order="S"/>
                  <bond atomRefs2="a10 a17" order="S"/>
                  <bond atomRefs2="a10 a29" order="S"/>
                  <bond atomRefs2="a10 a28" order="S"/>
                  <bond atomRefs2="a11 a18" order="S"/>
                  <bond atomRefs2="a11 a30" order="S"/>
                  <bond atomRefs2="a11 a31" order="S"/>
                  <bond atomRefs2="a12 a19" order="S"/>
                  <bond atomRefs2="a12 a33" order="S"/>
                  <bond atomRefs2="a12 a32" order="S"/>
                  <bond atomRefs2="a13 a20" order="S"/>
                  <bond atomRefs2="a13 a34" order="S"/>
                  <bond atomRefs2="a13 a35" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a22" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a21" order="S"/>
                  <bond atomRefs2="a17 a37" order="S"/>
                  <bond atomRefs2="a17 a36" order="S"/>
                  <bond atomRefs2="a18 a38" order="S"/>
                  <bond atomRefs2="a18 a39" order="S"/>
                  <bond atomRefs2="a19 a41" order="S"/>
                  <bond atomRefs2="a19 a40" order="S"/>
                  <bond atomRefs2="a20 a42" order="S"/>
                  <bond atomRefs2="a20 a43" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a23 a44" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">300.1815999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C16H24N2O5/c19-14-9-15(20)13(11-18-3-7-23-8-4-18)16(21)12(14)10-17-1-5-22-6-2-17/h9,19-21H,1-8,10-11H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,11,12,13,17,18,19,20,23,8,9,14,15,22,21,16,6,7,5,4,3,1,2/E:(1,2,3,4)(5,6,7,8)(10,11)(12,13)(14,15)(17,18)(19,20)(22,23)/CRV:9.3,12.3,13.3,14.3,15.3,16.3/rA:47OOOOONNCCCCCCC3C3C3CCCCC3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s7;s6;s6;s7;s7;s8;s9;s3s14s15;s1s10;s1s11;s2s12;s2s13;s4s15;s5s14;s21s22;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s17;s17;s18;s18;s19;s19;s20;s20;s23;s3;s4;s5;/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-KIMIK2019</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000245531</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">1-Feb-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">135</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C16H24N2O5)]</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>
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                        y3="2.44364"
                        z3="-1.13551"/>
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                        id="a2"
                        x3="3.90389"
                        y3="3.11177"
                        z3="0.05511"/>
                  <atom elementType="O"
                        id="a3"
                        x3="0.45352"
                        y3="0.25125"
                        z3="1.49281"/>
                  <atom elementType="O"
                        id="a4"
                        x3="2.1950"
                        y3="-3.42722"
                        z3="-1.27275"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-2.55463"
                        y3="-2.94224"
                        z3="-0.5001"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-2.64035"
                        y3="0.62823"
                        z3="0.22929"/>
                  <atom elementType="N"
                        id="a7"
                        x3="2.85029"
                        y3="0.45669"
                        z3="0.56578"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.23884"
                        y3="-0.54691"
                        z3="1.06127"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.79206"
                        y3="-1.04246"
                        z3="0.48796"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-3.29511"
                        y3="0.24331"
                        z3="-1.04548"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-3.50373"
                        y3="1.56702"
                        z3="0.98803"/>
                  <atom elementType="C"
                        id="a12"
                        x3="4.07939"
                        y3="0.9469"
                        z3="1.25679"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.69814"
                        y3="1.10843"
                        z3="-0.77362"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-1.07214"
                        y3="-1.31047"
                        z3="0.46812"/>
                  <atom elementType="C"
                        id="a15"
                        x3="1.3967"
                        y3="-1.52902"
                        z3="0.12608"/>
                  <atom elementType="C"
                        id="a16"
                        x3="0.2571"
                        y3="-0.8648"
                        z3="0.68952"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-3.59623"
                        y3="1.50021"
                        z3="-1.87574"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-3.80035"
                        y3="2.80961"
                        z3="0.1329"/>
                  <atom elementType="C"
                        id="a19"
                        x3="4.0325"
                        y3="2.48008"
                        z3="1.37568"/>
                  <atom elementType="C"
                        id="a20"
                        x3="2.67565"
                        y3="2.6349"
                        z3="-0.60603"/>
                  <atom elementType="C"
                        id="a21"
                        x3="1.1608"
                        y3="-2.67734"
                        z3="-0.67083"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-1.23484"
                        y3="-2.48122"
                        z3="-0.31241"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-0.14219"
                        y3="-3.16521"
                        z3="-0.89086"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-3.09705"
                        y3="-1.24087"
                        z3="1.2205"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-1.92623"
                        y3="-0.14681"
                        z3="2.04195"/>
                  <atom elementType="H"
                        id="a26"
                        x3="3.56874"
                        y3="-1.40925"
                        z3="-0.22748"/>
                  <atom elementType="H"
                        id="a27"
                        x3="3.08157"
                        y3="-1.41558"
                        z3="1.49204"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-2.61726"
                        y3="-0.42011"
                        z3="-1.61174"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-4.24495"
                        y3="-0.32065"
                        z3="-0.8648"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-4.4742"
                        y3="1.0926"
                        z3="1.28744"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-2.9735"
                        y3="1.87364"
                        z3="1.90994"/>
                  <atom elementType="H"
                        id="a32"
                        x3="4.12584"
                        y3="0.49305"
                        z3="2.26446"/>
                  <atom elementType="H"
                        id="a33"
                        x3="4.99079"
                        y3="0.64459"
                        z3="0.69204"/>
                  <atom elementType="H"
                        id="a34"
                        x3="3.54276"
                        y3="0.81645"
                        z3="-1.4378"/>
                  <atom elementType="H"
                        id="a35"
                        x3="1.75428"
                        y3="0.75895"
                        z3="-1.22836"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-4.15935"
                        y3="1.24965"
                        z3="-2.79058"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-2.64199"
                        y3="2.00232"
                        z3="-2.1480"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-2.84949"
                        y3="3.3457"
                        z3="-0.07846"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-4.50573"
                        y3="3.48764"
                        z3="0.64226"/>
                  <atom elementType="H"
                        id="a40"
                        x3="4.97167"
                        y3="2.86796"
                        z3="1.80221"/>
                  <atom elementType="H"
                        id="a41"
                        x3="3.18105"
                        y3="2.7808"
                        z3="2.02425"/>
                  <atom elementType="H"
                        id="a42"
                        x3="1.78426"
                        y3="2.9372"
                        z3="-0.01567"/>
                  <atom elementType="H"
                        id="a43"
                        x3="2.6528"
                        y3="3.13713"
                        z3="-1.58612"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-0.2726"
                        y3="-4.06466"
                        z3="-1.50167"/>
                  <atom elementType="H"
                        id="a45"
                        x3="1.44465"
                        y3="0.56485"
                        z3="1.31749"/>
                  <atom elementType="H"
                        id="a46"
                        x3="3.07747"
                        y3="-3.0096"
                        z3="-1.1143"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-2.55543"
                        y3="-3.77576"
                        z3="-1.03228"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a17" order="S"/>
                  <bond atomRefs2="a1 a18" order="S"/>
                  <bond atomRefs2="a2 a20" order="S"/>
                  <bond atomRefs2="a2 a19" order="S"/>
                  <bond atomRefs2="a3 a16" order="S"/>
                  <bond atomRefs2="a3 a45" order="S"/>
                  <bond atomRefs2="a4 a21" order="S"/>
                  <bond atomRefs2="a4 a46" order="S"/>
                  <bond atomRefs2="a5 a22" order="S"/>
                  <bond atomRefs2="a5 a47" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a8 a25" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a9 a26" order="S"/>
                  <bond atomRefs2="a9 a27" order="S"/>
                  <bond atomRefs2="a10 a17" order="S"/>
                  <bond atomRefs2="a10 a29" order="S"/>
                  <bond atomRefs2="a10 a28" order="S"/>
                  <bond atomRefs2="a11 a18" order="S"/>
                  <bond atomRefs2="a11 a30" order="S"/>
                  <bond atomRefs2="a11 a31" order="S"/>
                  <bond atomRefs2="a12 a19" order="S"/>
                  <bond atomRefs2="a12 a33" order="S"/>
                  <bond atomRefs2="a12 a32" order="S"/>
                  <bond atomRefs2="a13 a20" order="S"/>
                  <bond atomRefs2="a13 a34" order="S"/>
                  <bond atomRefs2="a13 a35" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a22" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a21" order="S"/>
                  <bond atomRefs2="a17 a37" order="S"/>
                  <bond atomRefs2="a17 a36" order="S"/>
                  <bond atomRefs2="a18 a38" order="S"/>
                  <bond atomRefs2="a18 a39" order="S"/>
                  <bond atomRefs2="a19 a41" order="S"/>
                  <bond atomRefs2="a19 a40" order="S"/>
                  <bond atomRefs2="a20 a42" order="S"/>
                  <bond atomRefs2="a20 a43" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a23 a44" order="S"/>
               </bondArray>
               <formula concise="C16H24N2O5"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">300.1815999999998</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/C16H24N2O5/c19-14-9-15(20)13(11-18-3-7-23-8-4-18)16(21)12(14)10-17-1-5-22-6-2-17/h9,19-21H,1-8,10-11H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,11,12,13,17,18,19,20,23,8,9,14,15,22,21,16,6,7,5,4,3,1,2/E:(1,2,3,4)(5,6,7,8)(10,11)(12,13)(14,15)(17,18)(19,20)(22,23)/CRV:9.3,12.3,13.3,14.3,15.3,16.3/rA:47OOOOONNCCCCCCC3C3C3CCCCC3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s7;s6;s6;s7;s7;s8;s9;s3s14s15;s1s10;s1s11;s2s12;s2s13;s4s15;s5s14;s21s22;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s17;s17;s18;s18;s19;s19;s20;s20;s23;s3;s4;s5;/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-19423.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=000245531-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">000245531</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="47">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="47">16 16 16 16 16 14 14 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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="47">15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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="47">0 0 0 0 0 2 2 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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="47">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000510 0.000105 0.110988 0.025285</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">NO YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-2.819616e-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">2062.9818623377</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">278</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">648</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">278</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">87</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">87</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-4.453952"
                                 y3="2.44364"
                                 z3="-1.135511">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="3.903893"
                                 y3="3.11177"
                                 z3="0.055109">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="0.453524"
                                 y3="0.251246"
                                 z3="1.492809">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="2.195001"
                                 y3="-3.427217"
                                 z3="-1.272748">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-2.554628"
                                 y3="-2.942237"
                                 z3="-0.500096">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-2.640348"
                                 y3="0.628227"
                                 z3="0.229291">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="2.850292"
                                 y3="0.456691"
                                 z3="0.565783">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.238837"
                                 y3="-0.546908"
                                 z3="1.061265">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.792064"
                                 y3="-1.042458"
                                 z3="0.487959">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.295114"
                                 y3="0.243313"
                                 z3="-1.045482">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.50373"
                                 y3="1.567023"
                                 z3="0.988026">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="4.079386"
                                 y3="0.946898"
                                 z3="1.256786">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.698141"
                                 y3="1.108432"
                                 z3="-0.773623">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.072137"
                                 y3="-1.310469"
                                 z3="0.468124">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.396703"
                                 y3="-1.529022"
                                 z3="0.126082">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="0.257099"
                                 y3="-0.864802"
                                 z3="0.689516">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.596227"
                                 y3="1.500214"
                                 z3="-1.875743">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.800349"
                                 y3="2.809609"
                                 z3="0.132898">
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                           <atom elementType="C"
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                           <atom elementType="C"
                                 id="a20"
                                 x3="2.675653"
                                 y3="2.634902"
                                 z3="-0.606034">
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                           <atom elementType="C"
                                 id="a21"
                                 x3="1.160795"
                                 y3="-2.677344"
                                 z3="-0.670833">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-1.234843"
                                 y3="-2.481222"
                                 z3="-0.312405">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-0.14219"
                                 y3="-3.165206"
                                 z3="-0.890862">
                              <property dictRef="g:atomicType">
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                           <atom elementType="H"
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                                 x3="-3.097053"
                                 y3="-1.240867"
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                              <property dictRef="g:atomicType">
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                           <atom elementType="H"
                                 id="a25"
                                 x3="-1.926233"
                                 y3="-0.146808"
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                              <property dictRef="g:atomicType">
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                           <atom elementType="H"
                                 id="a26"
                                 x3="3.568743"
                                 y3="-1.409253"
                                 z3="-0.22748">
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                           <atom elementType="H"
                                 id="a27"
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                                 y3="-1.41558"
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                              <property dictRef="g:atomicType">
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                           <atom elementType="H"
                                 id="a28"
                                 x3="-2.61726"
                                 y3="-0.420111"
                                 z3="-1.61174">
                              <property dictRef="g:atomicType">
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                           <atom elementType="H"
                                 id="a29"
                                 x3="-4.244949"
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                              <property dictRef="g:atomicType">
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                           <atom elementType="H"
                                 id="a30"
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                           <atom elementType="H"
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                                 x3="-2.973497"
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                           <atom elementType="H"
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                           <atom elementType="H"
                                 id="a33"
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                                 id="a39"
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                                 id="a40"
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                                 y3="2.867962"
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                                 y3="2.780796"
                                 z3="2.024248">
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                                 id="a42"
                                 x3="1.784258"
                                 y3="2.937197"
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                                 id="a43"
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                                 y3="3.137127"
                                 z3="-1.58612">
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                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-0.272604"
                                 y3="-4.064658"
                                 z3="-1.501668">
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                           </atom>
                           <atom elementType="H"
                                 id="a45"
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                                 y3="0.564846"
                                 z3="1.317486">
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                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="3.077465"
                                 y3="-3.009595"
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                           <atom elementType="H"
                                 id="a47"
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                                 y3="-3.775763"
                                 z3="-1.03228">
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                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a17" order="S"/>
                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a2 a20" order="S"/>
                           <bond atomRefs2="a2 a19" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a3 a45" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a4 a46" order="S"/>
                           <bond atomRefs2="a5 a22" order="S"/>
                           <bond atomRefs2="a5 a47" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a10 a29" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a11 a30" order="S"/>
                           <bond atomRefs2="a11 a31" order="S"/>
                           <bond atomRefs2="a12 a19" order="S"/>
                           <bond atomRefs2="a12 a33" order="S"/>
                           <bond atomRefs2="a12 a32" order="S"/>
                           <bond atomRefs2="a13 a20" order="S"/>
                           <bond atomRefs2="a13 a34" order="S"/>
                           <bond atomRefs2="a13 a35" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a22" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a17 a37" order="S"/>
                           <bond atomRefs2="a17 a36" order="S"/>
                           <bond atomRefs2="a18 a38" order="S"/>
                           <bond atomRefs2="a18 a39" order="S"/>
                           <bond atomRefs2="a19 a41" order="S"/>
                           <bond atomRefs2="a19 a40" order="S"/>
                           <bond atomRefs2="a20 a42" order="S"/>
                           <bond atomRefs2="a20 a43" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a22 a23" order="S"/>
                           <bond atomRefs2="a23 a44" order="S"/>
                        </bondArray>
                        <formula concise="C16H24N2O5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">300.1815999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C16H24N2O5/c19-14-9-15(20)13(11-18-3-7-23-8-4-18)16(21)12(14)10-17-1-5-22-6-2-17/h9,19-21H,1-8,10-11H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,11,12,13,17,18,19,20,23,8,9,14,15,22,21,16,6,7,5,4,3,1,2/E:(1,2,3,4)(5,6,7,8)(10,11)(12,13)(14,15)(17,18)(19,20)(22,23)/CRV:9.3,12.3,13.3,14.3,15.3,16.3/rA:47OOOOONNCCCCCCC3C3C3CCCCC3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s7;s6;s6;s7;s7;s8;s9;s3s14s15;s1s10;s1s11;s2s12;s2s13;s4s15;s5s14;s21s22;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s17;s17;s18;s18;s19;s19;s20;s20;s23;s3;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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8.824692 2.560432 2.486322 4.093170 4.887797 9.735004 9.809167 7.831997 6.136149 0.000000 2.122052 6.995221 5.089592 7.324100 5.212667 2.745843 6.318127 4.118312 6.763719 2.176290 3.281271 7.608111 5.586137 4.503680 5.826909 4.967556 1.112120 2.682536 7.562628 5.572712 6.208258 5.044963 5.876457 4.698100 4.763058 7.341691 7.595462 2.481205 3.100368 3.998350 4.073494 8.218955 8.256423 6.337334 4.660351 1.811579 0.000000 2.122588 6.758748 4.791077 8.529102 6.308952 2.742830 6.422530 4.101741 7.169648 3.280019 2.174656 7.452946 6.022024 5.013745 6.467989 5.288572 2.682100 1.111850 7.086998 5.595598 7.260187 6.051019 7.097982 4.773384 4.188813 7.989083 7.766188 4.072617 4.000971 3.095452 2.477113 7.891900 8.328238 7.007547 5.404459 3.669437 2.476024 0.000000 2.062301 8.438474 5.982633 9.817450 6.815796 3.438958 7.956356 4.646713 8.590892 3.852235 2.193701 8.974257 7.717588 5.902689 7.763509 6.452173 3.334276 1.103060 8.628702 7.338782 8.475893 6.872946 8.102549 4.967644 4.671417 9.483310 9.073633 4.890537 4.103936 2.480612 2.561199 9.279179 9.913087 8.731561 7.080446 4.112540 3.669503 1.811836 0.000000 9.881936 2.062028 5.230354 7.536216 9.782854 8.089088 3.441400 8.012602 4.665762 9.128959 8.613234 2.187270 3.860027 7.467711 5.909593 6.115458 9.423746 8.929635 1.102011 3.335516 7.168623 8.462045 8.354840 9.073324 7.531761 4.937856 4.692274 8.947535 10.110703 9.625038 8.007871 2.563067 2.485203 4.092452 4.897336 10.348345 8.620981 8.058268 9.568214 0.000000 8.269885 2.123571 3.757718 7.098021 8.486661 6.460966 2.763690 6.432427 4.138691 7.602812 6.872647 2.181557 3.295161 6.103242 5.036016 4.860183 7.923465 7.233115 1.111772 2.682367 6.413749 7.255955 7.409232 7.498957 5.886893 4.772536 4.231160 7.555568 8.550498 7.873733 6.222092 2.486787 3.100534 3.996907 4.086929 8.911142 7.205652 6.411540 7.841948 1.806442 0.000000 6.357114 2.127989 3.355698 6.500362 7.323137 4.996848 2.761780 5.429924 4.136058 5.841022 5.554062 3.293639 2.180378 5.141568 4.485243 4.157488 5.871490 5.588040 2.683172 1.111077 5.686916 6.209854 6.458829 6.543053 5.245249 4.703284 4.785695 5.761276 6.905499 6.653487 5.241696 4.081162 4.004840 3.100379 2.493242 6.773064 5.001245 4.652138 6.348217 3.670029 2.477250 0.000000 7.154715 2.063855 4.758671 6.587746 8.078085 6.132516 3.443026 6.671500 4.667990 6.636579 6.855244 3.861911 2.185820 6.154365 5.126634 5.189736 6.466356 6.686215 3.332797 1.101508 6.072225 6.949964 6.929270 7.752728 6.701841 4.832641 5.512353 6.358315 7.749549 7.951827 6.743449 4.897750 4.107181 2.489896 2.567303 7.170685 5.444108 5.708916 7.505545 4.114655 3.666166 1.805726 0.000000 7.744397 8.447947 5.302941 2.558869 2.733241 5.534040 5.871067 4.775904 4.741782 5.282261 6.953746 7.187808 6.009678 3.479208 3.444649 3.914199 6.492627 7.897616 8.345455 7.374177 2.160916 2.201708 1.095037 4.833373 5.535453 4.840525 5.218272 4.335003 5.495701 7.213171 7.361884 7.369041 7.395446 6.195664 5.239293 6.708946 6.545227 7.973660 8.919248 9.299423 8.439197 7.447472 7.773728 0.000000 6.658873 3.758761 1.054238 4.817562 5.621163 4.227932 1.597679 3.856130 2.255451 5.305882 5.059584 2.662982 2.497891 3.251530 2.409570 1.961765 6.040040 5.826856 3.220008 3.082276 3.813893 4.372044 4.616076 4.888465 3.520534 3.285689 2.575277 5.103884 6.157763 5.942407 4.645858 2.844414 3.601750 3.472312 2.571943 6.982121 5.547662 5.302965 6.663762 4.240186 2.902589 2.742389 4.062904 5.685851 0.000000 9.298412 6.286621 4.931039 0.989069 5.665885 6.908861 3.858680 6.249877 2.553097 7.155132 8.287178 4.720139 4.149469 4.755027 2.560390 3.975970 8.090509 9.095216 6.103162 5.681560 1.995163 4.417942 3.231148 6.834057 6.572246 1.894437 3.055140 6.275569 7.804513 8.923225 8.343032 4.978316 4.502966 3.867783 3.995722 8.562861 7.674635 8.751655 10.139252 6.829327 6.587095 6.184148 6.179413 3.533579 4.621285 0.000000 6.503540 9.504911 5.625537 4.769264 0.988932 4.581910 7.049062 3.861174 6.194977 4.086598 5.790188 8.459556 7.177899 3.244848 4.691373 4.398702 5.443402 6.802543 9.398648 8.285078 3.891976 1.984439 2.493289 3.434249 4.797507 6.614645 6.611987 3.405877 3.849720 5.723963 6.383358 8.586654 8.913928 7.644653 6.259048 5.560483 5.885458 7.191070 7.704853 10.432193 9.232442 8.057927 8.672973 2.348418 6.353182 5.685351 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C16H24N2O5</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="-4.516346"
                                 y3="-2.349001"
                                 z3="0.915326">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="3.931131"
                                 y3="-2.908972"
                                 z3="0.705293">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="0.611778"
                                 y3="-0.332929"
                                 z3="-1.416151">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="1.982316"
                                 y3="3.687429"
                                 z3="1.067895">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-2.646605"
                                 y3="2.980569"
                                 z3="-0.142317">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-2.594669"
                                 y3="-0.651029"
                                 z3="-0.452744">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="2.896493"
                                 y3="-0.361532"
                                 z3="-0.222275">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.124115"
                                 y3="0.431795"
                                 z3="-1.36948">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.805886"
                                 y3="1.134334"
                                 z3="-0.327486">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.390361"
                                 y3="-0.141191"
                                 z3="0.691311">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.355083"
                                 y3="-1.695204"
                                 z3="-1.183438">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="4.201233"
                                 y3="-0.892346"
                                 z3="-0.716593">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.610117"
                                 y3="-0.859181"
                                 z3="1.16057">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.041372"
                                 y3="1.291663"
                                 z3="-0.749539">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.371748"
                                 y3="1.61894"
                                 z3="-0.17537">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="0.311098"
                                 y3="0.861906"
                                 z3="-0.774756">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.759616"
                                 y3="-1.302517"
                                 z3="1.626605">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.722808"
                                 y3="-2.83933"
                                 z3="-0.224792">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="4.192381"
                                 y3="-2.429744"
                                 z3="-0.659102">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="2.630704"
                                 y3="-2.394809"
                                 z3="1.171784">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="1.031996"
                                 y3="2.843954"
                                 z3="0.451749">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-1.306947"
                                 y3="2.539172"
                                 z3="-0.133461">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-0.294917"
                                 y3="3.316207"
                                 z3="0.473457">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-2.971037"
                                 y3="1.077908"
                                 z3="-1.699222">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-1.700254"
                                 y3="-0.06917"
                                 z3="-2.257688">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="3.494092"
                                 y3="1.603067"
                                 z3="0.418358">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="3.196817"
                                 y3="1.397798"
                                 z3="-1.33196">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-2.788954"
                                 y3="0.602104"
                                 z3="1.244563">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-4.32391"
                                 y3="0.370742"
                                 z3="0.345918">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-4.294774"
                                 y3="-1.286417"
                                 z3="-1.637753">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-2.722819"
                                 y3="-2.090341"
                                 z3="-2.001486">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="4.349672"
                                 y3="-0.556125"
                                 z3="-1.75989">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="5.040779"
                                 y3="-0.501083"
                                 z3="-0.09768">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="3.372638"
                                 y3="-0.468667"
                                 z3="1.871784">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="1.616858"
                                 y3="-0.48705"
                                 z3="1.468388">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-4.422893"
                                 y3="-0.964801"
                                 z3="2.440751">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-2.832653"
                                 y3="-1.742386"
                                 z3="2.055633">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-2.792026"
                                 y3="-3.320034"
                                 z3="0.147736">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-4.357532"
                                 y3="-3.591381"
                                 z3="-0.723075">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="5.178534"
                                 y3="-2.836904"
                                 z3="-0.935057">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="3.421513"
                                 y3="-2.827331"
                                 z3="-1.354605">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="1.813828"
                                 y3="-2.788423"
                                 z3="0.529699">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="2.509511"
                                 y3="-2.781558"
                                 z3="2.196019">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-0.505541"
                                 y3="4.275754"
                                 z3="0.957206">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="1.582899"
                                 y3="-0.595691"
                                 z3="-1.101034">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="2.883423"
                                 y3="3.279908"
                                 z3="1.054108">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-2.718782"
                                 y3="3.869347"
                                 z3="0.285293">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a17" order="S"/>
                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a2 a20" order="S"/>
                           <bond atomRefs2="a2 a19" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a3 a45" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a4 a46" order="S"/>
                           <bond atomRefs2="a5 a22" order="S"/>
                           <bond atomRefs2="a5 a47" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a10 a29" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a11 a30" order="S"/>
                           <bond atomRefs2="a11 a31" order="S"/>
                           <bond atomRefs2="a12 a19" order="S"/>
                           <bond atomRefs2="a12 a33" order="S"/>
                           <bond atomRefs2="a12 a32" order="S"/>
                           <bond atomRefs2="a13 a20" order="S"/>
                           <bond atomRefs2="a13 a34" order="S"/>
                           <bond atomRefs2="a13 a35" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a22" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a17 a37" order="S"/>
                           <bond atomRefs2="a17 a36" order="S"/>
                           <bond atomRefs2="a18 a38" order="S"/>
                           <bond atomRefs2="a18 a39" order="S"/>
                           <bond atomRefs2="a19 a41" order="S"/>
                           <bond atomRefs2="a19 a40" order="S"/>
                           <bond atomRefs2="a20 a42" order="S"/>
                           <bond atomRefs2="a20 a43" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a22 a23" order="S"/>
                           <bond atomRefs2="a23 a44" order="S"/>
                        </bondArray>
                        <formula concise="C16H24N2O5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">300.1815999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C16H24N2O5/c19-14-9-15(20)13(11-18-3-7-23-8-4-18)16(21)12(14)10-17-1-5-22-6-2-17/h9,19-21H,1-8,10-11H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,11,12,13,17,18,19,20,23,8,9,14,15,22,21,16,6,7,5,4,3,1,2/E:(1,2,3,4)(5,6,7,8)(10,11)(12,13)(14,15)(17,18)(19,20)(22,23)/CRV:9.3,12.3,13.3,14.3,15.3,16.3/rA:47OOOOONNCCCCCCC3C3C3CCCCC3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s7;s6;s6;s7;s7;s8;s9;s3s14s15;s1s10;s1s11;s2s12;s2s13;s4s15;s5s14;s21s22;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s17;s17;s18;s18;s19;s19;s20;s20;s23;s3;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3022706 0.1732405 0.1246371</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= 17391 NPrTT= 88126 LenC2= 15078 LenP2D= 46772.</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= 278 RedAO= T EigKep= 2.29D-04 NBF= 278</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 278 1.00D-06 EigRej= -1.00D+00 NBFU= 278</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= 267 268 268 268 268 MxSgAt= 47 MxSgA2= 47.</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">-1107.94606973969</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1108.06233742054</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.116267680855</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1108.23157694930</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.169239528761</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1108.24458954877</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.013012599463</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1108.26857918209</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.023989633326</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1108.27016636363</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001587181540</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1108.27023543461</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000069070973</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1108.27025691977</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000021485167</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1108.27027072413</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000013804359</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1108.27027042134</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000302794</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1108.27027139609</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000974753</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1108.27027149993</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000103834</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1108.27027152912</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000029190</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1108.27027153023</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001113</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1108.27027153036</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000129</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1108.27027153037</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000015</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">-1108.27027153</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">16</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.103052686373e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.715698339948e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.441393519707e+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">Keep J ints in memory in canonical form, NReq=763115347.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      254296 IEndB=      254296 NGot=   939524096 MDV=   187267430</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   187267430 LenY=   187189705</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">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  38781 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</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=    47.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     48 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=11111111111111111111111111111111111111111111111</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= 939523344 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="9">Keep J ints in memory in canonical form, NReq=762874803.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 0 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= 600 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 1 NMatS0= 38781 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Symmetry not used in FoFCou.</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="14">There are 144 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">141 vectors produced by pass 0 Test12= 1.66D-14 1.00D-09 XBig12= 3.39D+02 8.00D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 141 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">141 vectors produced by pass 1 Test12= 1.66D-14 1.00D-09 XBig12= 1.00D+02 1.83D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">141 vectors produced by pass 2 Test12= 1.66D-14 1.00D-09 XBig12= 3.14D-01 4.58D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">141 vectors produced by pass 3 Test12= 1.66D-14 1.00D-09 XBig12= 1.75D-04 1.14D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">85 vectors produced by pass 4 Test12= 1.66D-14 1.00D-09 XBig12= 2.06D-08 1.27D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">7 vectors produced by pass 5 Test12= 1.66D-14 1.00D-09 XBig12= 1.70D-12 1.37D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 1.66D-14 1.00D-09 XBig12= 1.28D-15 3.80D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 7.11D-15</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 658 with 144 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 204.61 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">239.321 -4.979 216.475 1.227 20.559 158.029</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">400.314 -13.508 370.226 12.397 68.372 282.315</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">PT5589.700S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Thu Feb  1 09:51:28 2018</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="87">-18.79741 -18.79092 -18.77638 -18.75303 -18.74296 -14.04453 -13.97394 -9.97312 -9.96696 -9.96366 -9.96046 -9.96045 -9.95650 -9.95202 -9.94528 -9.92431 -9.92315 -9.91349 -9.90475 -9.90447 -9.89963 -9.89770 -9.89659 -0.97448 -0.96822 -0.95212 -0.94154 -0.91539 -0.87506 -0.82031 -0.77184 -0.72333 -0.71623 -0.68825 -0.68077 -0.65647 -0.63028 -0.61152 -0.60530 -0.57505 -0.56937 -0.56031 -0.53616 -0.53370 -0.50752 -0.49030 -0.48464 -0.46582 -0.45443 -0.44304 -0.44014 -0.43761 -0.43104 -0.41779 -0.40940 -0.40756 -0.40346 -0.39799 -0.38928 -0.38659 -0.38363 -0.37083 -0.36870 -0.36077 -0.35248 -0.34314 -0.34028 -0.33562 -0.33247 -0.33187 -0.32644 -0.32419 -0.31810 -0.30631 -0.30117 -0.29721 -0.29137 -0.28168 -0.27525 -0.24149 -0.23655 -0.22477 -0.21454 -0.19028 -0.18701 -0.18072 -0.14878</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="191">-0.02508 -0.02064 0.00967 0.03072 0.03374 0.05699 0.06830 0.06971 0.08115 0.08732 0.09331 0.09775 0.10529 0.10881 0.11031 0.12009 0.12165 0.12198 0.12970 0.13620 0.14014 0.14322 0.14680 0.14989 0.15031 0.15866 0.15966 0.16139 0.16719 0.17215 0.17990 0.18124 0.18662 0.18868 0.19392 0.19740 0.19978 0.20456 0.20820 0.21241 0.21734 0.22046 0.22336 0.22826 0.23096 0.24078 0.25120 0.25564 0.26446 0.28255 0.28545 0.29028 0.29457 0.29831 0.30563 0.30600 0.31193 0.31862 0.32778 0.33152 0.33749 0.33968 0.34410 0.35169 0.35568 0.35706 0.36576 0.36899 0.37602 0.38229 0.38603 0.38864 0.39302 0.40181 0.40752 0.40914 0.41896 0.42815 0.43541 0.43914 0.44156 0.45312 0.46027 0.47637 0.48044 0.49019 0.49727 0.51039 0.52914 0.53699 0.54708 0.56526 0.58798 0.59071 0.60233 0.61417 0.62236 0.63965 0.66411 0.69292 0.69428 0.71067 0.72195 0.73391 0.74365 0.74788 0.77041 0.77579 0.80081 0.80897 0.83237 0.85064 0.85739 0.86356 0.87636 0.87763 0.88562 0.89381 0.90829 0.92042 0.92647 0.93618 0.93740 0.94352 0.95441 0.96573 0.97547 0.98472 0.99196 0.99440 1.01743 1.02504 1.03951 1.04477 1.06331 1.07236 1.08428 1.09959 1.11038 1.11186 1.12686 1.12983 1.13493 1.14021 1.15336 1.15603 1.16560 1.19374 1.20267 1.20437 1.21331 1.22475 1.24572 1.26351 1.27865 1.29480 1.33581 1.36499 1.40520 1.46680 1.51282 1.52616 1.62146 1.68433 1.69900 1.72138 1.76920 1.82338 22.32400 22.45957 22.49751 22.53321 22.55847 22.56827 22.57001 22.59646 22.61222 22.62562 22.62850 22.67399 22.67779 22.69253 22.73803 22.81404 31.50569 31.55726 41.50490 41.50681 41.53701 41.54055 41.59584</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="47">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="47">O O O O O N N 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</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="47">-0.249639 -0.238430 -0.423520 -0.417559 -0.437464 -0.092728 -0.247741 -0.475977 -0.474711 -0.320892 -0.333141 -0.329431 -0.325284 0.209043 0.150272 0.001390 -0.326316 -0.322031 -0.323212 -0.328231 0.102544 0.213606 -0.603703 0.219146 0.225640 0.180986 0.255886 0.221842 0.189285 0.183108 0.209624 0.225323 0.213896 0.214993 0.255637 0.208755 0.184203 0.187620 0.207953 0.225924 0.200974 0.212185 0.227855 0.241315 0.404545 0.339749 0.356711</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="23">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="23">O O O O O N N C C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="23">-0.249639 -0.238430 -0.018976 -0.077810 -0.080752 -0.092728 -0.247741 -0.031192 -0.037839 0.090235 0.059592 0.109788 0.145346 0.209043 0.150272 0.001390 0.066642 0.073541 0.103686 0.111809 0.102544 0.213606 -0.362388</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">2.08025220e+00 7.76794899e-01 -7.30197576e-02</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.39321468e+02 -4.97944082e+00 2.16474901e+02 1.22734507e+00 2.05585150e+01 1.58029316e+02</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-14.9138 -7.7212 -0.0005 -0.0003 0.0001 7.0749 18.8773 33.6697 35.4047</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="135">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="135">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="135">17.2127 33.2908 35.0006 54.3333 58.3345 66.5130 112.0244 122.3588 152.6717 186.3962 211.9371 217.1203 224.9009 249.4349 252.2499 273.8397 280.4140 293.6976 311.3530 330.7136 339.1598 342.7945 345.1130 366.2278 387.9881 394.2791 427.2755 451.3909 458.8168 467.1735 472.5021 527.0249 537.9201 570.2310 586.4872 590.3366 598.1502 623.8560 651.6668 707.5330 741.4234 770.4310 779.8418 798.6980 806.6725 810.1014 840.1403 841.2229 859.1929 888.3243 917.8531 949.7619 985.8486 988.5693 992.6813 1022.7539 1026.6434 1031.6462 1047.2829 1052.4325 1065.9427 1079.7096 1083.9907 1094.5664 1097.9948 1107.6278 1111.4125 1114.3615 1132.7715 1146.0130 1147.5352 1174.7836 1189.3688 1194.5373 1215.4107 1222.3762 1242.2788 1247.4940 1263.8082 1267.2393 1283.1703 1287.4196 1289.2146 1294.1004 1323.5338 1327.9384 1336.4006 1339.1765 1344.0421 1354.6378 1359.7415 1363.3640 1368.6602 1373.1604 1387.4533 1394.8039 1431.0862 1441.6015 1444.6242 1445.3607 1448.4266 1449.3612 1452.3311 1453.4311 1456.3815 1459.2111 1465.3246 1475.1045 1538.9091 1617.0795 1645.9272 2497.6675 2848.7863 2867.6699 2868.9465 2909.8246 2925.4649 2935.7351 2947.1550 2952.5016 2955.5530 2965.5928 2980.7421 3023.0443 3038.9394 3044.2676 3047.0324 3057.4172 3073.4752 3076.7030 3087.5694 3095.1742 3150.9142 3571.6500 3585.4720</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="135">5.4541 3.4140 3.7192 4.6468 5.5056 4.0723 5.2368 4.5136 6.0729 3.6348 6.1346 3.6251 3.2784 2.1953 2.2507 2.4323 2.5694 2.5697 1.8204 2.4128 2.0660 2.1503 1.9983 2.4514 2.8860 2.1580 3.1059 5.5289 3.8579 2.9950 2.9619 5.7899 6.5697 9.0817 2.2659 2.6778 2.5946 2.9820 4.8582 3.9244 3.6288 3.6642 2.5031 3.0463 3.8341 3.8290 1.5989 1.6051 2.8702 2.3330 2.7655 2.4616 2.2894 2.9834 2.6996 2.2351 2.2375 2.6401 1.7909 1.9883 3.9317 3.5101 3.6656 2.5714 2.4855 1.8223 2.4863 2.0477 1.3587 2.4077 2.0309 1.6557 1.0657 1.0665 1.4223 1.1802 1.4017 2.7131 1.2994 1.3136 1.2936 1.3092 1.3017 1.3765 1.5257 1.3195 1.6334 1.2436 1.8743 1.3600 1.5461 2.1814 1.2738 1.2855 1.5284 2.0328 3.3447 1.0837 1.0918 1.1032 1.1004 1.0805 1.0940 1.1154 1.0984 1.2945 1.1168 1.8734 2.0615 5.1520 4.1537 1.0714 1.0702 1.0692 1.0703 1.0689 1.0676 1.0676 1.0664 1.0662 1.0670 1.0669 1.0890 1.0889 1.0947 1.0900 1.0886 1.0943 1.0959 1.0977 1.0961 1.0974 1.0920 1.0656 1.0660</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="135">0.0010 0.0022 0.0027 0.0081 0.0110 0.0106 0.0387 0.0398 0.0834 0.0744 0.1623 0.1007 0.0977 0.0805 0.0844 0.1075 0.1190 0.1306 0.1040 0.1555 0.1400 0.1489 0.1402 0.1937 0.2560 0.1977 0.3341 0.6637 0.4785 0.3851 0.3896 0.9475 1.1200 1.7399 0.4592 0.5498 0.5469 0.6838 1.2156 1.1575 1.1753 1.2814 0.8969 1.1449 1.4700 1.4805 0.6649 0.6692 1.2484 1.0847 1.3727 1.3083 1.3110 1.7178 1.5674 1.3775 1.3895 1.6555 1.1573 1.2975 2.6321 2.4109 2.5378 1.8151 1.7655 1.3172 1.8095 1.4982 1.0272 1.8630 1.5757 1.3463 0.8882 0.8966 1.2379 1.0390 1.2746 2.4877 1.2228 1.2429 1.2549 1.2784 1.2747 1.3582 1.5747 1.3709 1.7187 1.3140 1.9949 1.4704 1.6842 2.3890 1.4059 1.4281 1.7335 2.3300 4.0359 1.3270 1.3424 1.3579 1.3601 1.3373 1.3596 1.3883 1.3727 1.6240 1.4128 2.4018 2.8764 7.9376 6.6300 3.9379 5.1173 5.1805 5.1905 5.3324 5.3832 5.4210 5.4573 5.4761 5.4916 5.5285 5.7006 5.8631 5.9563 5.9519 5.9549 6.0268 6.0991 6.1219 6.1566 6.1941 6.3876 8.0088 8.0741</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="135">0.2214 0.1610 0.1255 0.2352 1.1880 0.4122 1.1074 7.6648 1.7656 6.2820 0.3046 1.7240 4.2198 0.1749 3.6188 10.8332 13.6959 1.7839 79.7438 15.6449 25.4741 40.8061 15.1184 82.1116 7.0387 2.7409 7.8210 13.3942 31.8371 2.4245 1.3097 11.8031 4.9727 0.5818 7.4917 24.5086 5.4520 4.6306 1.8012 3.8207 1.0332 29.2128 9.7467 41.1369 47.8918 5.3843 0.1104 1.0859 22.9103 10.5557 5.6105 13.2717 16.7662 26.7143 36.5071 25.5715 10.2116 120.3149 31.6353 27.1000 129.1430 60.9292 37.3671 34.4583 32.1254 70.0684 47.9037 23.4548 123.8801 30.5795 23.9585 33.6719 3.6719 5.3028 47.0320 4.6105 43.7887 24.1104 6.7829 25.3413 8.2772 24.0782 4.1840 15.0899 5.9259 11.9194 1.7651 11.5376 13.6699 3.9092 1.9260 13.8045 2.7872 2.6589 10.0938 17.8375 78.4937 2.3447 0.5445 2.3534 17.0621 4.8922 2.3364 12.2413 20.8537 21.3797 19.5623 65.0431 14.8897 161.6447 337.6237 1483.1256 88.5689 62.9468 85.0861 80.1818 41.0776 35.5580 42.6650 98.4863 46.8614 57.9396 23.2059 38.8920 31.0886 10.5184 31.4506 15.3380 46.1509 46.3034 32.0358 22.0608 4.2018 21.4759 36.6925</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="47">8 8 8 8 8 7 7 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</array>
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               <formula convention="iupac:inchi"
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            </molecule>
         </module>
      </module>
   </module>
</module>
