<?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-KIMIK2063</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000235142</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">17-Dec-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-0.00534"
                        y3="-1.79592"
                        z3="0.03813"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-3.43496"
                        y3="-1.68004"
                        z3="-0.75227"/>
                  <atom elementType="O"
                        id="a3"
                        x3="3.42383"
                        y3="-1.66232"
                        z3="0.82527"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-4.04286"
                        y3="-0.04506"
                        z3="0.74405"/>
                  <atom elementType="O"
                        id="a5"
                        x3="4.04705"
                        y3="-0.1158"
                        z3="-0.75634"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-5.22905"
                        y3="-0.4142"
                        z3="-1.23782"/>
                  <atom elementType="N"
                        id="a7"
                        x3="5.22602"
                        y3="-0.38477"
                        z3="1.24589"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-6.30777"
                        y3="0.59157"
                        z3="-0.99383"/>
                  <atom elementType="C"
                        id="a9"
                        x3="6.31373"
                        y3="0.59692"
                        z3="0.94935"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-6.40548"
                        y3="1.51019"
                        z3="-2.21434"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-7.6300"
                        y3="-0.13158"
                        z3="-0.72185"/>
                  <atom elementType="C"
                        id="a12"
                        x3="6.42005"
                        y3="1.57753"
                        z3="2.11988"/>
                  <atom elementType="C"
                        id="a13"
                        x3="7.62938"
                        y3="-0.15127"
                        z3="0.71589"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-1.21143"
                        y3="-0.99686"
                        z3="-0.02016"/>
                  <atom elementType="C"
                        id="a15"
                        x3="1.2064"
                        y3="-1.00345"
                        z3="0.05347"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-2.31933"
                        y3="-2.04381"
                        z3="0.10765"/>
                  <atom elementType="C"
                        id="a17"
                        x3="2.30684"
                        y3="-2.06367"
                        z3="-0.01599"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-4.24075"
                        y3="-0.63554"
                        z3="-0.29928"/>
                  <atom elementType="C"
                        id="a19"
                        x3="4.23831"
                        y3="-0.64998"
                        z3="0.31811"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-6.01588"
                        y3="1.19419"
                        z3="-0.08766"/>
                  <atom elementType="H"
                        id="a21"
                        x3="6.0269"
                        y3="1.15361"
                        z3="0.0127"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-7.14684"
                        y3="2.30087"
                        z3="-2.04802"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-5.4463"
                        y3="2.00121"
                        z3="-2.42442"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-6.7025"
                        y3="0.97319"
                        z3="-3.12199"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-8.43239"
                        y3="0.58545"
                        z3="-0.51205"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-7.95527"
                        y3="-0.74424"
                        z3="-1.56966"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-7.55124"
                        y3="-0.79494"
                        z3="0.14921"/>
                  <atom elementType="H"
                        id="a28"
                        x3="5.46526"
                        y3="2.08719"
                        z3="2.30397"/>
                  <atom elementType="H"
                        id="a29"
                        x3="7.16811"
                        y3="2.35193"
                        z3="1.91213"/>
                  <atom elementType="H"
                        id="a30"
                        x3="6.71296"
                        y3="1.08643"
                        z3="3.05447"/>
                  <atom elementType="H"
                        id="a31"
                        x3="8.43812"
                        y3="0.54657"
                        z3="0.46909"/>
                  <atom elementType="H"
                        id="a32"
                        x3="7.94932"
                        y3="-0.72166"
                        z3="1.59466"/>
                  <atom elementType="H"
                        id="a33"
                        x3="7.5445"
                        y3="-0.85852"
                        z3="-0.11933"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-5.29293"
                        y3="-1.0073"
                        z3="-2.06054"/>
                  <atom elementType="H"
                        id="a35"
                        x3="5.28411"
                        y3="-0.93314"
                        z3="2.09951"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-1.25682"
                        y3="-0.47108"
                        z3="-0.99109"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-1.22261"
                        y3="-0.26453"
                        z3="0.80589"/>
                  <atom elementType="H"
                        id="a38"
                        x3="1.25526"
                        y3="-0.42559"
                        z3="0.99417"/>
                  <atom elementType="H"
                        id="a39"
                        x3="1.22298"
                        y3="-0.31759"
                        z3="-0.81145"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-2.01431"
                        y3="-3.01996"
                        z3="-0.3207"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-2.67924"
                        y3="-2.1629"
                        z3="1.14355"/>
                  <atom elementType="H"
                        id="a42"
                        x3="1.99409"
                        y3="-3.01322"
                        z3="0.46353"/>
                  <atom elementType="H"
                        id="a43"
                        x3="2.66741"
                        y3="-2.24072"
                        z3="-1.04335"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a2 a16" order="S"/>
                  <bond atomRefs2="a2 a18" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a3 a19" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a6 a34" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a7 a35" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a11 a26" order="S"/>
                  <bond atomRefs2="a12 a28" order="S"/>
                  <bond atomRefs2="a12 a29" order="S"/>
                  <bond atomRefs2="a12 a30" order="S"/>
                  <bond atomRefs2="a13 a33" order="S"/>
                  <bond atomRefs2="a13 a31" order="S"/>
                  <bond atomRefs2="a13 a32" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a36" order="S"/>
                  <bond atomRefs2="a14 a37" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a38" order="S"/>
                  <bond atomRefs2="a15 a39" order="S"/>
                  <bond atomRefs2="a16 a40" order="S"/>
                  <bond atomRefs2="a16 a41" order="S"/>
                  <bond atomRefs2="a17 a42" order="S"/>
                  <bond atomRefs2="a17 a43" order="S"/>
               </bondArray>
               <formula concise="C12H24N2O5"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">252.13879999999983</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/C12H24N2O5/c1-9(2)13-11(15)18-7-5-17-6-8-19-12(16)14-10(3)4/h9-10,13-14H,5-8H2,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,11,12,13,14,15,16,17,8,9,18,19,6,7,4,5,1,2,3/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(18,19)/CRV:11.3,12.3,15.1,16.1/rA:43OOOO1O1NNCCCCCCCCCCC3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s7;s8;s8;s9;s9;s1;s1;s2s14;s3s15;s2s4s6;s3s5s7;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s6;s7;s14;s14;s15;s15;s16;s16;s17;s17;/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-28383.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=000235142.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000235142</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="43">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="43">16 16 16 16 16 14 14 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="43">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 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="43">0 0 0 0 0 2 2 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="43">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="42">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="42">1 1 2 2 3 3 4 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 14 15 15 15 16 16 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="42">14 15 16 18 17 19 18 19 8 18 34 9 19 35 10 11 20 12 13 21 22 23 24 25 26 27 28 29 30 31 32 33 16 36 37 17 38 39 40 41 42 43</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="42">1.4479 1.448 1.4548 1.3948 1.4548 1.3948 1.2151 1.2151 1.4949 1.3808 1.0162 1.4949 1.3808 1.0162 1.5307 1.5314 1.1267 1.5307 1.5314 1.1267 1.0966 1.0978 1.0956 1.0963 1.0954 1.0977 1.0978 1.0966 1.0956 1.0963 1.0954 1.0977 1.5297 1.1051 1.104 1.5297 1.1051 1.104 1.1088 1.1031 1.1088 1.1031</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="42">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="75">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="75">14 16 17 8 8 18 9 9 19 6 6 6 10 10 11 7 7 7 12 12 13 8 8 8 22 22 23 8 8 8 25 25 26 9 9 9 28 28 29 9 9 9 31 31 32 1 1 1 16 16 36 1 1 1 17 17 38 2 2 2 14 14 40 3 3 3 15 15 42 2 2 4 3 3 5</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="75">1 2 3 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 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="75">15 18 19 18 34 34 19 35 35 10 11 20 11 20 20 12 13 21 13 21 21 22 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 16 36 37 36 37 37 17 38 39 38 39 39 14 40 41 40 41 41 15 42 43 42 43 43 4 6 6 5 7 7</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="75">113.2955 115.9959 115.9965 120.8904 118.6487 120.1137 120.8843 118.6448 120.1079 108.6441 109.5313 107.7083 111.7085 109.6837 109.4754 108.635 109.5424 107.7056 111.709 109.686 109.4732 110.7901 111.4211 112.5632 107.2904 107.2044 107.3101 110.9197 112.5215 111.3674 107.2517 107.2103 107.3058 111.4215 110.7886 112.5639 107.2905 107.3107 107.204 110.9211 112.5212 111.3669 107.2519 107.2088 107.3066 102.8394 109.3993 110.1442 111.6729 112.5916 109.9613 102.8397 109.4028 110.1378 111.6718 112.5954 109.9612 109.5657 101.6974 109.3825 111.7801 112.872 110.9468 109.5652 101.6974 109.3823 111.7777 112.8736 110.9481 123.278 108.2272 128.4851 123.278 108.2274 128.4846</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="75">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="90">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="90">15 15 15 14 14 14 18 18 18 16 16 19 19 19 17 17 18 18 18 34 34 34 8 8 34 34 19 19 19 35 35 35 9 9 35 35 6 6 6 11 11 11 20 20 20 6 6 6 10 10 10 20 20 20 7 7 7 13 13 13 21 21 21 7 7 7 12 12 12 21 21 21 1 1 1 36 36 36 37 37 37 1 1 1 38 38 38 39 39 39</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="90">1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="90">14 14 14 15 15 15 16 16 16 18 18 17 17 17 19 19 8 8 8 8 8 8 18 18 18 18 9 9 9 9 9 9 19 19 19 19 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 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="90">16 36 37 17 38 39 14 40 41 4 6 15 42 43 5 7 10 11 20 10 11 20 2 4 2 4 12 13 21 12 13 21 3 5 3 5 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 2 40 41 2 40 41 2 40 41 3 42 43 3 42 43 3 42 43</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="90">-174.8841 66.3105 -54.6662 -174.9408 66.2534 -54.7213 -75.3801 166.2137 48.8358 0.2458 179.2037 -75.4172 166.1795 48.8002 0.2075 179.1477 129.7308 -108.0006 10.987 -57.0276 65.2411 -175.7713 176.0148 -5.0983 2.8716 -178.2414 129.9807 -107.749 11.2407 -56.9286 65.3417 -175.6687 175.9244 -5.2074 2.9342 -178.1976 -176.5926 -57.222 63.3836 62.4703 -178.1591 -57.5535 -59.0999 60.2707 -179.1237 178.4272 -61.426 59.1067 -61.1532 58.9935 179.5262 60.5372 -179.316 -58.7833 -57.1955 -176.5655 63.4117 -178.1406 62.4894 -57.5334 60.29 -59.08 -179.1028 178.4495 -61.4028 59.1303 -61.1347 59.0131 179.5462 60.5576 -179.2947 -58.7616 -142.2235 -30.2784 95.6228 -25.0197 86.9254 -147.1734 99.2604 -148.7945 -22.8933 -142.1308 -30.1872 95.7151 -24.9233 87.0202 -147.0774 99.3587 -148.6978 -22.7955</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="90">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                  </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">217</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">258</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">43</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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= 13203 NPrTT= 66174 LenC2= 9427 LenP2D= 29044.</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= 238 RedAO= T EigKep= 4.97D-03 NBF= 238</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238</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 27 out of a maximum of 217</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="123">0.00065 0.00204 0.00314 0.00341 0.00350 0.00364 0.00378 0.00436 0.00490 0.00939 0.00974 0.01004 0.01034 0.01061 0.01491 0.01773 0.01934 0.02278 0.03879 0.04035 0.04632 0.04680 0.05173 0.05406 0.05413 0.05479 0.05483 0.05543 0.05575 0.05611 0.05621 0.05635 0.05638 0.05683 0.05711 0.05768 0.05868 0.05957 0.06022 0.06107 0.07175 0.08623 0.10723 0.10838 0.11193 0.11439 0.12730 0.13415 0.13545 0.13825 0.14360 0.15105 0.15614 0.15942 0.15969 0.15997 0.15999 0.16007 0.16012 0.16016 0.16028 0.16074 0.16111 0.16127 0.16864 0.17166 0.17897 0.17959 0.18537 0.21566 0.21906 0.21977 0.22259 0.22781 0.25004 0.25022 0.25167 0.25441 0.26085 0.27390 0.28165 0.29327 0.29364 0.29436 0.29502 0.29933 0.30664 0.31084 0.31483 0.32777 0.32855 0.32880 0.33059 0.33128 0.33214 0.33266 0.33330 0.33360 0.33486 0.33926 0.33939 0.33956 0.34013 0.34073 0.34084 0.34092 0.34173 0.34197 0.34205 0.34246 0.36764 0.38428 0.38626 0.39886 0.40464 0.44836 0.44968 0.45659 0.47373 0.48996 0.51436 0.71508 0.97690</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-3.25344876D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00232517 0.00000283 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000147 0.00000016 0.00000016</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="207">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 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="207">2.77093 2.77094 2.79918 2.67890 2.79928 2.67896 2.38014 2.38015 2.79771 2.59315 1.92997 2.79757 2.59311 1.92996 2.91334 2.92379 2.08956 2.91334 2.92392 2.08950 2.08591 2.08702 2.09306 2.08904 2.09014 2.08542 2.08704 2.08601 2.09310 2.08901 2.09012 2.08545 2.89652 2.10031 2.09765 2.89650 2.10027 2.09770 2.08030 2.08442 2.08033 2.08433 1.96051 2.01352 2.01323 2.13035 2.09172 2.05751 2.13017 2.09169 2.05765 1.90591 1.94143 1.85340 1.95880 1.91207 1.88906 1.90626 1.94119 1.85345 1.95857 1.91209 1.88912 1.92184 1.94146 1.93820 1.89134 1.87599 1.89312 1.92798 1.93510 1.92428 1.88931 1.88894 1.89709 1.94135 1.92221 1.93796 1.89108 1.89342 1.87592 1.92835 1.93506 1.92408 1.88939 1.88883 1.89698 1.84696 1.92823 1.93308 1.92427 1.92628 1.90471 1.84681 1.92850 1.93278 1.92421 1.92664 1.90458 1.92274 1.83261 1.91819 1.92936 1.92867 1.93019 1.92269 1.83287 1.91787 1.92907 1.92883 1.93042 2.16971 1.90554 2.20793 2.16966 1.90569 2.20784 -3.11019 1.09021 -1.02240 -3.10689 1.09352 -1.01891 -1.48420 2.72132 0.64500 0.00350 -3.14100 -1.48849 2.71725 0.64067 0.00160 3.14026 2.65916 -1.45263 0.59888 -0.57552 1.59587 -2.63580 3.10002 -0.04456 0.04978 -3.09480 2.65617 -1.45582 0.59567 -0.57932 1.59187 -2.63983 3.09844 -0.04617 0.04900 -3.09561 -3.11400 -1.01694 1.09338 1.00801 3.10508 -1.06779 -1.09089 1.00617 3.11649 3.07870 -1.11004 0.99170 -1.06326 1.03118 3.13293 1.04895 -3.13980 -1.03805 -1.01376 -3.11067 1.09671 3.10846 1.01155 -1.06425 1.00961 -1.08730 3.12008 3.07635 -1.11208 0.98938 -1.06550 1.02926 3.13072 1.04663 3.14139 -1.04034 -2.98859 -0.97099 1.17162 -0.90320 1.11440 -3.02618 1.20234 -3.06324 -0.92064 -2.98583 -0.96812 1.17469 -0.90024 1.11748 -3.02290 1.20534 -3.06013 -0.91732</array>
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                        <array dataType="xsd:double" dictRef="cc:newval" size="207">2.77096 2.77095 2.79910 2.67896 2.79918 2.67900 2.38015 2.38015 2.79776 2.59302 1.92998 2.79759 2.59303 1.92995 2.91331 2.92372 2.08960 2.91339 2.92381 2.08953 2.08588 2.08703 2.09305 2.08904 2.09012 2.08541 2.08704 2.08601 2.09309 2.08901 2.09012 2.08542 2.89654 2.10031 2.09767 2.89651 2.10025 2.09773 2.08029 2.08442 2.08033 2.08435 1.96031 2.01343 2.01309 2.13029 2.09185 2.05750 2.13009 2.09177 2.05769 1.90583 1.94137 1.85352 1.95892 1.91206 1.88896 1.90612 1.94126 1.85352 1.95864 1.91205 1.88909 1.92173 1.94147 1.93820 1.89133 1.87598 1.89323 1.92802 1.93506 1.92426 1.88933 1.88896 1.89707 1.94140 1.92217 1.93797 1.89108 1.89342 1.87590 1.92831 1.93503 1.92408 1.88940 1.88884 1.89704 1.84712 1.92819 1.93307 1.92417 1.92631 1.90467 1.84697 1.92839 1.93285 1.92420 1.92657 1.90455 1.92275 1.83259 1.91819 1.92925 1.92880 1.93018 1.92261 1.83281 1.91795 1.92914 1.92883 1.93041 2.16967 1.90561 2.20790 2.16957 1.90577 2.20784 -3.10976 1.09068 -1.02185 -3.10598 1.09441 -1.01795 -1.48408 2.72158 0.64528 0.00320 -3.14127 -1.48895 2.71678 0.64020 0.00127 3.14008 2.66198 -1.44975 0.60169 -0.57183 1.59962 -2.63212 3.10004 -0.04452 0.04893 -3.09562 2.65825 -1.45372 0.59782 -0.57694 1.59428 -2.63737 3.09821 -0.04624 0.04847 -3.09599 -3.11357 -1.01659 1.09388 1.00848 3.10547 -1.06725 -1.09037 1.00662 3.11708 3.07874 -1.10999 0.99170 -1.06328 1.03118 3.13287 1.04892 -3.13980 -1.03812 -1.01378 -3.11070 1.09672 3.10841 1.01149 -1.06428 1.00958 -1.08734 3.12007 3.07581 -1.11266 0.98886 -1.06611 1.02860 3.13012 1.04599 3.14070 -1.04097 -2.98828 -0.97076 1.17184 -0.90289 1.11463 -3.02596 1.20255 -3.06311 -0.92051 -2.98637 -0.96873 1.17413 -0.90081 1.11683 -3.02351 1.20468 -3.06087 -0.91802</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000044 0.000008 0.009331 0.002325</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.021378e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="42">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="42">1 1 2 2 3 3 4 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 14 15 15 15 16 16 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="42">14 15 16 18 17 19 18 19 8 18 34 9 19 35 10 11 20 12 13 21 22 23 24 25 26 27 28 29 30 31 32 33 16 36 37 17 38 39 40 41 42 43</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="42">1.4663 1.4663 1.4813 1.4176 1.4813 1.4176 1.2595 1.2595 1.4805 1.3722 1.0213 1.4804 1.3722 1.0213 1.5417 1.5472 1.1057 1.5417 1.5473 1.1057 1.1038 1.1044 1.1076 1.1055 1.1061 1.1036 1.1044 1.1039 1.1076 1.1055 1.106 1.1036 1.5328 1.1114 1.11 1.5328 1.1114 1.1101 1.1008 1.103 1.1009 1.103</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="42">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="75">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="75">14 16 17 8 8 18 9 9 19 6 6 6 10 10 11 7 7 7 12 12 13 8 8 8 22 22 23 8 8 8 25 25 26 9 9 9 28 28 29 9 9 9 31 31 32 1 1 1 16 16 36 1 1 1 17 17 38 2 2 2 14 14 40 3 3 3 15 15 42 2 2 4 3 3 5</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="75">1 2 3 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 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="75">15 18 19 18 34 34 19 35 35 10 11 20 11 20 20 12 13 21 13 21 21 22 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 16 36 37 36 37 37 17 38 39 38 39 39 14 40 41 40 41 41 15 42 43 42 43 43 4 6 6 5 7 7</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="75">112.3289 115.366 115.3498 122.0601 119.847 117.8864 122.05 119.8451 117.8948 109.2007 111.2355 106.192 112.2309 109.5538 108.235 109.2204 111.222 106.195 112.218 109.5547 108.2386 110.1135 111.2372 111.0504 108.3655 107.4861 108.4678 110.4649 110.8732 110.2533 108.2498 108.2282 108.695 111.2309 110.1342 111.037 108.3509 108.4852 107.4822 110.4863 110.8706 110.2418 108.2543 108.222 108.6892 105.8229 110.4793 110.7573 110.2527 110.3675 109.1318 105.8146 110.4948 110.7403 110.2493 110.3881 109.1246 110.165 105.0006 109.9041 110.5444 110.5047 110.5916 110.1623 105.0154 109.886 110.5275 110.5141 110.6051 124.3151 109.1794 126.5052 124.3123 109.1877 126.4997</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="75">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="89">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="89">15 15 15 14 14 14 18 18 18 16 16 19 19 19 17 17 18 18 18 34 34 34 8 8 34 34 19 19 19 35 35 35 9 9 35 35 6 6 6 11 11 11 20 20 20 6 6 6 10 10 10 20 20 20 7 7 7 13 13 13 21 21 21 7 7 7 12 12 12 21 21 21 1 1 1 36 36 36 37 37 37 1 1 1 38 38 38 39 39</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="89">1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="89">14 14 14 15 15 15 16 16 16 18 18 17 17 17 19 19 8 8 8 8 8 8 18 18 18 18 9 9 9 9 9 9 19 19 19 19 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 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="89">16 36 37 17 38 39 14 40 41 4 6 15 42 43 5 7 10 11 20 10 11 20 2 4 2 4 12 13 21 12 13 21 3 5 3 5 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 2 40 41 2 40 41 2 40 41 3 42 43 3 42 43 3 42</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="89">-178.2007 62.4645 -58.579 -178.0118 62.6541 -58.3795 -85.0383 155.9203 36.9558 0.2004 -179.9662 -85.2844 155.6871 36.7076 0.0919 179.9235 152.3585 -83.2297 34.3132 -32.9751 91.4367 -151.0204 177.6183 -2.5528 2.852 -177.3192 152.1874 -83.4126 34.1293 -33.1927 91.2073 -151.2509 177.5278 -2.6452 2.8076 -177.3654 -178.419 -58.2661 62.646 57.7549 177.9077 -61.1801 -62.5034 57.6494 178.5615 176.3965 -63.6009 56.8205 -60.9202 59.0824 179.5037 60.1002 -179.8972 -59.4758 -58.0841 -178.2282 62.8368 178.1018 57.9577 -60.9773 57.8467 -62.2974 178.7675 176.262 -63.7173 56.6874 -61.0484 58.9723 179.377 59.9675 179.9881 -59.6071 -171.2333 -55.6334 67.1288 -51.7494 63.8506 -173.3872 68.8891 -175.5109 -52.7487 -171.0757 -55.4692 67.3049 -51.5799 64.0266 -173.1993 69.0608 -175.3327</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="89">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="-0.005344"
                                 y3="-1.795921"
                                 z3="0.038133">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-3.43496"
                                 y3="-1.680035"
                                 z3="-0.752271">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="3.42383"
                                 y3="-1.662323"
                                 z3="0.825268">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-4.042865"
                                 y3="-0.045062"
                                 z3="0.744053">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="4.04705"
                                 y3="-0.115801"
                                 z3="-0.756338">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-5.229048"
                                 y3="-0.414195"
                                 z3="-1.237819">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="5.226015"
                                 y3="-0.384767"
                                 z3="1.245887">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-6.307772"
                                 y3="0.591566"
                                 z3="-0.993829">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="6.313731"
                                 y3="0.596919"
                                 z3="0.949348">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-6.405482"
                                 y3="1.510194"
                                 z3="-2.214339">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-7.629996"
                                 y3="-0.13158"
                                 z3="-0.721852">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="6.420049"
                                 y3="1.577531"
                                 z3="2.119878">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="7.629375"
                                 y3="-0.151271"
                                 z3="0.715892">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.211433"
                                 y3="-0.996857"
                                 z3="-0.020162">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.206404"
                                 y3="-1.003451"
                                 z3="0.053474">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.319326"
                                 y3="-2.043809"
                                 z3="0.107649">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="2.306842"
                                 y3="-2.063666"
                                 z3="-0.015994">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-4.240746"
                                 y3="-0.635537"
                                 z3="-0.299282">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="4.238312"
                                 y3="-0.64998"
                                 z3="0.318107">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-6.015884"
                                 y3="1.194191"
                                 z3="-0.087663">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="6.026898"
                                 y3="1.153606"
                                 z3="0.012697">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-7.146841"
                                 y3="2.300872"
                                 z3="-2.048018">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-5.446304"
                                 y3="2.001208"
                                 z3="-2.424417">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-6.702502"
                                 y3="0.973187"
                                 z3="-3.121989">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-8.432385"
                                 y3="0.585448"
                                 z3="-0.512053">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-7.95527"
                                 y3="-0.744239"
                                 z3="-1.569662">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-7.551245"
                                 y3="-0.794937"
                                 z3="0.149209">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="5.465262"
                                 y3="2.087192"
                                 z3="2.303968">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="7.168113"
                                 y3="2.351929"
                                 z3="1.912128">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="6.712955"
                                 y3="1.086431"
                                 z3="3.054466">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="8.438122"
                                 y3="0.546572"
                                 z3="0.469087">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="7.949318"
                                 y3="-0.721655"
                                 z3="1.594657">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="7.544499"
                                 y3="-0.858518"
                                 z3="-0.119325">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-5.292933"
                                 y3="-1.007303"
                                 z3="-2.060542">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="5.284111"
                                 y3="-0.933144"
                                 z3="2.099506">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-1.25682"
                                 y3="-0.471077"
                                 z3="-0.991089">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-1.222614"
                                 y3="-0.264533"
                                 z3="0.805891">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="1.255258"
                                 y3="-0.425588"
                                 z3="0.994167">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="1.222976"
                                 y3="-0.317591"
                                 z3="-0.81145">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-2.014312"
                                 y3="-3.019962"
                                 z3="-0.320703">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-2.67924"
                                 y3="-2.162904"
                                 z3="1.143548">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="1.994086"
                                 y3="-3.01322"
                                 z3="0.463527">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="2.667413"
                                 y3="-2.240722"
                                 z3="-1.043346">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a3 a19" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a6 a34" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a7 a35" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                           <bond atomRefs2="a12 a28" order="S"/>
                           <bond atomRefs2="a12 a29" order="S"/>
                           <bond atomRefs2="a12 a30" order="S"/>
                           <bond atomRefs2="a13 a33" order="S"/>
                           <bond atomRefs2="a13 a31" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a36" order="S"/>
                           <bond atomRefs2="a14 a37" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a38" order="S"/>
                           <bond atomRefs2="a15 a39" order="S"/>
                           <bond atomRefs2="a16 a40" order="S"/>
                           <bond atomRefs2="a16 a41" order="S"/>
                           <bond atomRefs2="a17 a42" order="S"/>
                           <bond atomRefs2="a17 a43" order="S"/>
                        </bondArray>
                        <formula concise="C12H24N2O5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">252.13879999999983</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H24N2O5/c1-9(2)13-11(15)18-7-5-17-6-8-19-12(16)14-10(3)4/h9-10,13-14H,5-8H2,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,11,12,13,14,15,16,17,8,9,18,19,6,7,4,5,1,2,3/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(18,19)/CRV:11.3,12.3,15.1,16.1/rA:43OOOO1O1NNCCCCCCCCCCC3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s7;s8;s8;s9;s9;s1;s1;s2s14;s3s15;s2s4s6;s3s5s7;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s6;s7;s14;s14;s15;s15;s16;s16;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="946">0.000000 3.521425 0.000000 3.520890 7.037893 0.000000 4.457062 2.298189 7.640266 0.000000 4.458238 7.643776 2.298176 8.228177 0.000000 5.551964 2.248746 8.982564 2.339040 9.293377 0.000000 5.551319 8.982363 2.248764 9.288669 2.339061 10.746069 0.000000 6.818038 3.670364 10.153483 2.924950 10.381672 1.494902 11.789733 0.000000 6.818116 10.154654 3.670299 10.378505 2.924923 11.791599 1.494914 12.770212 0.000000 7.547569 4.597739 10.766589 4.093026 10.678251 2.457816 12.282335 1.530709 13.138545 0.000000 7.841105 4.471797 11.266047 3.876064 11.677108 2.471972 13.008194 1.531401 14.062402 2.534240 0.000000 7.549802 10.769502 4.598913 10.676997 4.095255 12.285868 2.457680 13.140195 1.530700 13.538250 14.436075 0.000000 7.839207 11.265528 4.470106 11.672757 3.873212 13.008657 2.472156 14.061260 1.531408 14.433431 15.326966 2.534246 0.000000 1.447948 2.438604 4.758493 3.083333 5.382365 4.238327 6.589254 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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.0583217 0.0755696 0.0734628</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <array dataType="xsd:double" dictRef="g:alphavirt" size="163">0.01068 0.01134 0.03056 0.06332 0.07279 0.08176 0.09391 0.09513 0.10128 0.10864 0.10918 0.11137 0.11172 0.11780 0.12021 0.13159 0.13187 0.13472 0.14343 0.14660 0.14676 0.15407 0.16216 0.16328 0.17439 0.17723 0.17825 0.18151 0.18250 0.18972 0.19028 0.19210 0.19271 0.19316 0.19710 0.21455 0.21545 0.21832 0.23767 0.25026 0.25985 0.26014 0.26774 0.26784 0.27574 0.27648 0.27982 0.28170 0.28395 0.28782 0.28897 0.29217 0.31098 0.31361 0.32134 0.32793 0.32831 0.33303 0.34314 0.34333 0.35135 0.35792 0.37479 0.38379 0.38711 0.39569 0.39907 0.40164 0.42154 0.42619 0.43915 0.44484 0.44790 0.45104 0.48608 0.49207 0.50026 0.53880 0.55278 0.56822 0.60296 0.60478 0.61715 0.62251 0.63136 0.67940 0.69805 0.71289 0.74116 0.75004 0.77620 0.78475 0.79986 0.80365 0.80429 0.83281 0.84177 0.84890 0.86151 0.86644 0.88749 0.89326 0.91875 0.92072 0.93752 0.95492 0.95631 0.95758 0.95970 0.97291 1.00352 1.02012 1.02410 1.02420 1.04296 1.04433 1.04561 1.07354 1.08106 1.08666 1.08972 1.10186 1.10887 1.11843 1.11935 1.12930 1.13268 1.16990 1.20162 1.21233 1.23663 1.23752 1.23820 1.25310 1.29061 1.35113 1.38721 1.42553 1.44104 1.66337 1.66428 1.73542 1.75402 1.77255 22.37496 22.37986 22.48073 22.50143 22.50779 22.51713 22.57499 22.62359 22.62471 22.62641 22.64248 22.64257 31.48983 31.49160 41.53531 41.53944 41.53950 41.54490 41.55442</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="238">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="cc:occupation"
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                     <matrix cols="238"
                             dataType="xsd:double"
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                  </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="-0.005869"
                                 y3="-1.805457"
                                 z3="0.035224">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-3.32541"
                                 y3="-1.29573"
                                 z3="-1.543104">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="3.317984"
                                 y3="-1.244319"
                                 z3="1.586103">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-4.276274"
                                 y3="-0.739674"
                                 z3="0.55351">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="4.277278"
                                 y3="-0.797069"
                                 z3="-0.532592">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-5.256117"
                                 y3="-0.095862"
                                 z3="-1.483939">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="5.256432"
                                 y3="-0.060624"
                                 z3="1.473487">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-6.442108"
                                 y3="0.569575"
                                 z3="-0.898746">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="6.448756"
                                 y3="0.56629"
                                 z3="0.859515">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-6.915186"
                                 y3="1.688841"
                                 z3="-1.847538">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-7.563619"
                                 y3="-0.451454"
                                 z3="-0.592874">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="6.925034"
                                 y3="1.731114"
                                 z3="1.750074">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="7.565299"
                                 y3="-0.476112"
                                 z3="0.612972">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.126535"
                                 y3="-0.996712"
                                 z3="-0.454792">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.120569"
                                 y3="-0.98177"
                                 z3="0.485527">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.225241"
                                 y3="-1.994098"
                                 z3="-0.838792">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="2.213926"
                                 y3="-1.96718"
                                 z3="0.913186">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-4.303277"
                                 y3="-0.703039"
                                 z3="-0.705182">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="4.301576"
                                 y3="-0.699233"
                                 z3="0.722887">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-6.10687"
                                 y3="1.01213"
                                 z3="0.057516">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="6.12026"
                                 y3="0.959815"
                                 z3="-0.120194">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-7.782772"
                                 y3="2.214195"
                                 z3="-1.41198">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-6.114026"
                                 y3="2.427982"
                                 z3="-2.025091">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-7.233034"
                                 y3="1.274488"
                                 z3="-2.824295">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-8.416574"
                                 y3="0.048041"
                                 z3="-0.09786">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-7.931094"
                                 y3="-0.923663"
                                 z3="-1.523107">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-7.188067"
                                 y3="-1.241204"
                                 z3="0.080244">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="6.12664"
                                 y3="2.481687"
                                 z3="1.887679">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="7.795488"
                                 y3="2.230045"
                                 z3="1.289746">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="7.23966"
                                 y3="1.366201"
                                 z3="2.747409">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="8.422605"
                                 y3="-0.009385"
                                 z3="0.094099">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="7.927311"
                                 y3="-0.899255"
                                 z3="1.568602">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="7.186872"
                                 y3="-1.299115"
                                 z3="-0.01737">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-5.170821"
                                 y3="-0.18297"
                                 z3="-2.497932">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="5.168038"
                                 y3="-0.096886"
                                 z3="2.490297">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-0.818659"
                                 y3="-0.402867"
                                 z3="-1.342402">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-1.489625"
                                 y3="-0.307461"
                                 z3="0.335946">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="0.818279"
                                 y3="-0.345694"
                                 z3="1.345334">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="1.485857"
                                 y3="-0.331884"
                                 z3="-0.336931">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-1.843609"
                                 y3="-2.728885"
                                 z3="-1.564259">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-2.616661"
                                 y3="-2.50219"
                                 z3="0.058593">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="1.828126"
                                 y3="-2.667135"
                                 z3="1.670232">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="2.602758"
                                 y3="-2.516283"
                                 z3="0.039193">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a3 a19" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a6 a34" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a7 a35" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a12 a30" order="S"/>
                           <bond atomRefs2="a12 a28" order="S"/>
                           <bond atomRefs2="a12 a29" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a13 a31" order="S"/>
                           <bond atomRefs2="a13 a33" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a36" order="S"/>
                           <bond atomRefs2="a14 a37" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a38" order="S"/>
                           <bond atomRefs2="a15 a39" order="S"/>
                           <bond atomRefs2="a16 a41" order="S"/>
                           <bond atomRefs2="a16 a40" order="S"/>
                           <bond atomRefs2="a17 a43" order="S"/>
                           <bond atomRefs2="a17 a42" order="S"/>
                        </bondArray>
                        <formula concise="C12H24N2O5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">252.13879999999983</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H24N2O5/c1-9(2)13-11(15)18-7-5-17-6-8-19-12(16)14-10(3)4/h9-10,13-14H,5-8H2,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,11,12,13,14,15,16,17,8,9,18,19,6,7,4,5,1,2,3/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(18,19)/CRV:11.3,12.3,15.1,16.1/rA:43OOOO1O1NNCCCCCCCCCCC3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s7;s8;s8;s9;s9;s1;s1;s2s14;s3s15;s2s4s6;s3s5s7;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s6;s7;s14;s14;s15;s15;s16;s16;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="946">0.000000 3.710834 0.000000 3.710540 7.343654 0.000000 4.431802 2.368360 7.680734 0.000000 4.436734 7.685743 2.368363 8.622421 0.000000 5.726751 2.273943 9.179288 2.350699 9.606372 0.000000 5.727552 9.180049 2.274070 9.601038 2.350627 10.920682 0.000000 6.923745 3.688953 10.233479 2.917880 10.812355 1.480483 11.953262 0.000000 6.925808 10.235917 3.688897 10.808582 2.917538 11.955512 1.480412 13.010222 0.000000 7.968285 4.678337 11.185307 4.315851 11.540367 2.463712 12.737272 1.541676 13.681491 0.000000 7.703727 4.424721 11.125909 3.493409 11.846093 2.499001 12.991393 1.547206 14.124159 2.564276 0.000000 7.967776 11.183845 4.678771 11.532816 4.314266 12.734878 2.463952 13.676473 1.541672 14.300219 14.838264 0.000000 7.708666 11.132294 4.424569 11.844655 3.496629 12.997321 2.498797 14.127498 1.547273 14.846736 15.176918 2.564135 0.000000 1.466313 2.471616 4.896969 3.317167 5.408059 4.350187 6.733259 5.559287 7.845725 6.531495 6.461612 8.782382 8.772635 0.000000 1.466321 4.897004 2.471605 5.402698 3.321970 6.732441 4.350854 7.843276 5.561108 8.783434 8.766944 6.530745 6.465793 2.435960 0.000000 2.392719 1.481263 6.096691 2.778276 6.618866 3.633968 8.066002 4.935380 9.202068 6.047907 5.562239 10.213078 10.013320 1.532772 3.738058 0.000000 2.392585 6.096593 1.481314 6.615046 2.777922 8.065332 3.633969 9.200280 4.935092 10.214145 10.008298 6.047503 5.563327 3.737893 1.532759 4.772458 0.000000 4.497915 1.417611 7.976628 1.259515 8.582806 1.372236 9.825850 2.496320 10.939181 3.721308 3.271962 11.748547 11.943707 3.200099 5.560000 2.450085 6.833089 0.000000 4.500078 7.978812 1.417644 8.579617 1.259519 9.827698 1.372214 10.939210 2.496116 11.752690 11.940497 3.720783 3.273187 5.562356 3.202338 6.834827 2.449936 8.722551 0.000000 6.720231 3.952812 9.811015 2.581842 10.557081 2.080267 11.501322 1.105747 12.589111 2.177278 2.164995 13.161011 13.764142 5.394594 7.509642 4.990773 8.879420 2.603163 10.569164 0.000000 6.723120 9.814929 3.952519 10.556043 2.579399 11.506355 2.080220 12.592518 1.105713 13.169588 13.764579 2.177261 2.165077 7.513720 5.397551 8.881969 4.989450 10.571538 2.602082 12.228533 0.000000 8.873118 5.674932 12.007357 4.988389 12.461374 3.424255 13.547013 2.183017 14.505574 1.103818 2.797257 15.051629 15.713099 7.451955 9.648017 6.994599 11.082611 4.595291 12.612581 2.532396 14.019147 0.000000 7.712100 4.677043 10.746597 4.478902 10.982154 2.720044 12.154033 2.197718 13.023453 1.104405 3.527565 13.592446 14.230850 6.250556 8.382660 6.007058 9.864365 3.850229 11.216756 2.518321 12.468436 1.790621 0.000000 8.360312 4.849433 11.709825 4.920249 11.917656 2.753655 13.275549 2.197773 14.186732 1.107597 2.840318 14.885706 15.292811 6.932693 9.264357 6.301100 10.664062 4.121253 12.228054 3.105143 13.627973 1.783226 1.794841 0.000000 8.613543 5.460257 11.925007 4.264606 12.729378 3.454042 13.763431 2.193612 14.905139 2.829799 1.105471 15.543891 16.006258 7.373167 9.610305 6.561396 10.866962 4.225183 12.766495 2.507657 14.565417 2.611673 3.831457 3.215336 0.000000 8.124971 4.620732 11.675263 4.207601 12.249142 2.800409 13.551208 2.199242 14.651858 2.821791 1.106053 15.442347 15.649324 6.888299 9.272033 5.845586 10.485508 3.725417 12.439175 3.094100 14.246270 3.143326 3.845419 2.648065 1.791990 0.000000 7.204469 4.190269 10.613423 2.992333 11.490298 2.736953 12.577776 2.189475 13.778144 3.517950 1.103554 14.519044 14.782794 6.090010 8.322560 5.103050 9.466695 3.037849 11.520357 2.499404 13.490598 3.810537 4.364508 3.842796 1.789722 1.795454 0.000000 7.708363 10.741526 4.675748 10.971681 4.475276 12.148199 2.718853 13.015136 2.197641 13.589322 14.218989 1.104413 3.527492 8.378244 6.246784 9.860031 6.004280 11.209308 3.847837 12.456639 2.519462 14.297939 12.850936 14.217627 14.878510 14.861015 13.943033 0.000000 8.872445 12.005436 5.675128 12.453462 4.986195 13.544282 3.424578 14.500200 2.183316 15.051225 15.704676 1.103868 2.798982 9.646650 7.450977 11.081023 6.993735 12.608047 4.594499 14.009899 2.531364 15.810812 14.300416 15.610730 16.416990 16.284453 15.427877 1.790503 0.000000 8.361403 11.709614 4.852111 11.910694 4.920758 13.273522 2.755341 14.181672 2.197620 14.885472 15.283927 1.107623 2.838307 9.264484 6.933422 10.664746 6.303475 12.224628 4.122747 13.619499 3.105053 15.610672 14.220586 15.508422 15.967178 15.925846 14.902068 1.795065 1.783243 0.000000 8.617918 11.931092 5.459696 12.728153 4.265785 13.769717 3.453981 14.909079 2.193933 15.553191 16.007083 2.830955 1.105457 9.615724 7.376887 10.871338 6.561368 12.769811 4.225416 14.565386 2.507202 16.426406 14.891117 15.976995 16.840371 16.458880 15.659203 3.833252 2.614937 3.214289 0.000000 8.130670 11.681764 4.622258 12.246769 4.212861 13.556040 2.801061 14.653514 2.199261 15.448882 15.647409 2.820697 1.106042 9.277701 6.892865 10.491355 5.849171 12.441699 3.728430 14.244122 3.094124 16.290615 14.870920 15.932945 16.455912 16.156988 15.192327 3.843826 3.144465 2.644758 1.792021 0.000000 7.210733 10.622426 4.188367 11.490978 2.997206 12.586764 2.735528 13.784699 2.189401 14.530844 14.786031 3.517770 1.103572 8.330397 6.095378 9.473416 5.103179 11.526141 3.038547 13.493370 2.500199 15.439512 13.958370 14.914287 15.661699 15.197404 14.375387 4.364375 3.812340 3.840664 1.789655 1.795395 0.000000 5.977129 2.357006 9.479748 3.228224 9.669863 1.021296 11.158617 2.177129 12.118103 2.639980 3.070311 12.962214 13.113826 4.603570 7.008617 3.835280 8.327882 2.058411 10.018309 2.972333 11.595176 3.707827 2.816076 2.546256 4.043343 3.019605 3.440368 12.408328 13.722038 13.562211 13.839436 13.733566 12.653519 0.000000 5.976279 9.478617 2.357300 9.662263 3.228244 11.156055 1.021288 12.113020 2.177037 12.961864 13.104455 2.641316 3.068391 7.007487 4.602621 8.327233 3.835629 10.014205 2.058473 11.587575 2.972878 13.721966 12.411633 13.561421 13.829723 13.725094 12.640852 2.816222 3.709370 2.549186 4.042477 3.017765 3.436486 11.479627 0.000000 2.127378 2.668573 5.137704 3.957654 5.174916 4.450317 6.704707 5.724129 7.655261 6.465141 6.786651 8.607094 8.609274 1.111437 2.727098 2.182684 4.090394 3.555097 5.529020 5.650413 7.176301 7.439942 6.043235 6.793654 7.712361 7.133766 6.579977 8.184819 9.384240 9.208293 9.360519 9.231052 8.163792 4.508317 7.115036 0.000000 2.129779 2.806708 5.055067 2.828348 5.852456 4.188463 6.845744 5.178875 8.003465 6.179768 6.146287 8.772800 9.060730 1.110031 2.700034 2.183091 4.099288 3.026065 5.817320 4.810177 7.728156 7.001264 5.868750 6.743622 6.949618 6.732630 5.780096 8.258009 9.672745 9.209599 9.919659 9.515689 8.740126 4.647319 7.000717 1.810014 0.000000 2.127561 5.139630 2.667212 5.170752 3.961693 6.705632 4.449144 7.654204 5.724509 8.610473 8.603723 6.462925 6.787904 2.728842 1.111414 4.092757 2.182612 5.528350 3.556092 7.173553 5.653594 9.387966 8.192063 9.210562 9.355232 9.225700 8.154997 6.038784 7.437672 6.791946 7.713913 7.134045 6.582169 7.118041 4.504802 3.147501 2.519275 0.000000 2.129593 5.052934 2.808432 5.844770 2.836672 6.842920 4.191471 7.998806 5.183489 8.771704 9.053884 6.180307 6.154895 2.698237 1.110057 4.097203 2.183362 5.812697 3.030913 7.720847 4.815926 9.671905 8.259841 9.207957 9.912600 9.509794 8.731430 5.865316 7.001500 6.745583 6.957604 6.741312 5.791306 7.000248 4.648321 2.515314 3.050713 1.809936 0.000000 2.605447 2.061581 6.226618 3.789429 6.500885 4.310972 8.170563 5.698153 9.246414 6.731823 6.232880 10.381016 9.916798 2.178425 4.005046 1.100845 4.814719 3.300309 6.863951 5.899216 8.894664 7.728577 6.711342 6.830856 7.284608 6.349646 5.786262 10.128712 11.209305 10.856611 10.748999 10.422727 9.272901 4.292292 8.516456 2.551491 3.098287 4.607710 4.282207 0.000000 2.702261 2.126805 6.255841 2.470976 7.126242 3.890572 8.363537 4.998628 9.604104 6.298840 5.394656 10.574777 10.396376 2.179564 4.057196 1.103026 4.934687 2.581660 7.180108 4.952980 9.399533 7.148117 6.393739 6.624594 6.337756 5.765130 4.742184 10.228875 11.503157 10.924342 11.317275 10.771484 9.877369 4.293988 8.502952 3.098831 2.482735 4.254996 4.658038 1.811808 0.000000 2.603705 6.226171 2.061834 6.498144 3.787865 8.169868 4.311135 9.245146 5.697588 10.382424 9.911396 6.732714 6.231656 4.004505 2.178214 4.814351 1.100862 6.862534 3.299706 8.893931 5.897694 11.211458 10.133776 10.855496 10.744869 10.415349 9.265694 6.710802 7.728942 6.834677 7.282511 6.351046 5.782355 8.516451 4.293447 4.605252 4.284373 2.552339 3.098266 4.893607 4.730827 0.000000 2.703742 6.255923 2.126587 7.123337 2.467113 8.363031 3.889659 9.602700 4.996687 10.575163 10.393182 6.296790 5.396141 4.057183 2.179638 4.934887 1.102982 7.178807 2.579747 9.397215 4.947876 11.504023 10.231781 10.923017 11.314602 10.767509 9.873589 6.388611 7.145345 6.626385 6.337047 5.771025 4.743290 8.503522 4.294421 4.252225 4.659887 3.098681 2.482042 4.731431 5.219474 1.811933 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.0782247 0.0721922 0.0704381</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= 217 217 217 217 217 MxSgAt= 43 MxSgA2= 43.</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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= 13203 NPrTT= 66174 LenC2= 9289 LenP2D= 28650.</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= 238 RedAO= T EigKep= 4.89D-03 NBF= 238</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238</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= 218 218 218 218 219 MxSgAt= 43 MxSgA2= 43.</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">-955.622976320183</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-955.584886854294</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.038089465890</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-955.948043926652</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.363157072359</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-955.987151880735</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.039107954082</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-956.108597032003</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.121445151268</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-956.113451708607</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004854676605</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-956.113774359400</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000322650792</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-956.113830494933</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000056135533</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-956.113917347383</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000086852450</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-956.113917854259</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000506876</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-956.113918010228</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000155968</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-956.113918230158</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000219931</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-956.113918238919</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000008760</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-956.113918239614</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000696</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-956.113918239689</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000074</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-956.113918239723</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000034</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">-956.113918240</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">9.523736890099e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.048176995804e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.733970485010e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      191424 IEndB=      191424 NGot=   402653184 MDV=   402535283</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402535283 LenY=   402478198</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">-7.85135659e-04 2.04066052e-01 -4.84046613e-03</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="43">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="43">8 8 8 8 8 7 7 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">-0.000025735 -0.007711284 0.000220690</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009702698 -0.008801502 -0.014411146</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009518120 -0.008149511 0.014872904</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005544352 0.034103041 0.055228009</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005143564 0.031120013 -0.057033310</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005993291 0.015073849 0.016124796</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006154276 0.014082506 -0.016933720</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009742834 -0.003319526 0.001032364</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009763208 -0.003208751 -0.000836416</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001468560 0.008547868 -0.000187200</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004688702 -0.000414658 0.007342970</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001413745 0.008545184 -0.000261531</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004659473 -0.000832054 -0.007315152</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003480484 -0.009383953 0.004870205</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003514886 -0.009667672 -0.004361411</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003798129 -0.003131514 -0.003611452</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003802091 -0.002892492 0.003750283</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013337868 -0.026028356 -0.055121331</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013040319 -0.023087422 0.056531315</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000325360 -0.009546905 -0.010866757</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000240236 -0.008964495 0.011354704</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004769165 0.003730614 0.001210315</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004444678 0.001215733 0.000558158</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002518393 -0.005837253 -0.004642121</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004312611 0.004919742 0.000718800</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000030122 -0.002969690 -0.007246077</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001856081 -0.002305207 0.003801432</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004426535 0.001221793 -0.000614003</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004789474 0.003614366 -0.001399951</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002483405 -0.005627655 0.004939410</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004342429 0.004854668 -0.000954856</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000019363 -0.002600891 0.007379766</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001867126 -0.002489450 -0.003683779</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002283191 -0.003300669 -0.001710650</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002313567 -0.003179032 0.001879818</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004608771 0.002280709 -0.002823001</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003183251 0.003268679 0.001048832</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004615869 0.002401688 0.002696688</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003195151 0.003222635 -0.001236144</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005894144 0.005803474 0.005466718</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002770980 -0.000030252 0.001269046</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005840066 0.005553667 -0.005783569</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002768718 -0.000080033 -0.001263645</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.057033310</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.012535100</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">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">-956.132182899481</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-956.132232700410</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000049800929</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-956.132280935708</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000048235297</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-956.132279578034</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001357674</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-956.132281833492</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002255458</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-956.132281973381</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000139889</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-956.132282062418</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000089037</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-956.132282065099</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002681</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-956.132282065175</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000076</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-956.132282065204</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000028</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">-956.132282065</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">10</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.516215715493e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.012225334729e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.716404639575e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      191424 IEndB=      191424 NGot=   402653184 MDV=   402535283</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402535283 LenY=   402478198</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <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="238">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="238">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="238">-18.793584 -18.793566 -18.763475 -18.739498 -18.739477 -14.024683 -14.024671 -10.037490 -10.037478 -9.947433 -9.947400 -9.946716 -9.946650 -9.940640 -9.940609 -9.897433 -9.897397 -9.886345 -9.886310 -0.998373 -0.998245 -0.934062 -0.918745 -0.917503 -0.851452 -0.851293 -0.720528 -0.715456 -0.695359 -0.657225 -0.626224 -0.626198 -0.594851 -0.568820 -0.542312 -0.542228 -0.532786 -0.531023 -0.480376 -0.479625 -0.445466 -0.437356 -0.434961 -0.415235 -0.414859 -0.410576 -0.406432 -0.396078 -0.394461 -0.384058 -0.377566 -0.375968 -0.368114 -0.354596 -0.352877 -0.347887 -0.346556 -0.340257 -0.338065 -0.330247 -0.329845 -0.312098 -0.311283 -0.303993 -0.303277 -0.294654 -0.291123 -0.273921 -0.244757 -0.240155 -0.223676 -0.223517 -0.215921 -0.215579 -0.204622 -0.001194 -0.000815 0.016175 0.058047 0.068620 0.074932 0.089153 0.089983 0.095712 0.102618 0.106220 0.112609 0.113887 0.116096 0.117306 0.122985 0.130407 0.137891 0.146998 0.147056 0.148464 0.153278 0.158784 0.159353 0.161338 0.162406 0.175198 0.177505 0.179005 0.180100 0.185775 0.187900 0.188588 0.190666 0.193521 0.210004 0.210144 0.221194 0.224745 0.234421 0.235124 0.256369 0.260056 0.269918 0.270001 0.272129 0.274344 0.274730 0.281195 0.282448 0.297039 0.300712 0.311765 0.312370 0.316210 0.324009 0.326088 0.328808 0.336440 0.348141 0.354869 0.357606 0.366193 0.374155 0.380815 0.390002 0.395518 0.396149 0.407252 0.415338 0.421628 0.441305 0.454526 0.454737 0.471584 0.488527 0.489734 0.507388 0.529069 0.569522 0.602071 0.602274 0.606230 0.608733 0.626685 0.674140 0.699608 0.712348 0.741615 0.758229 0.773480 0.784507 0.791421 0.819165 0.822890 0.830472 0.832779 0.853278 0.861016 0.867263 0.868738 0.885815 0.911540 0.920592 0.927416 0.935004 0.953315 0.954974 0.965396 0.977282 1.004329 1.015331 1.019598 1.025123 1.037563 1.038851 1.052505 1.069976 1.074269 1.093053 1.100040 1.111278 1.113302 1.113533 1.120206 1.120283 1.159060 1.175174 1.182298 1.195001 1.207018 1.227247 1.235268 1.244206 1.267313 1.336563 1.374251 1.447986 1.460123 1.673186 1.675202 1.704139 1.730013 1.775839 22.366737 22.369652 22.478985 22.502490 22.506036 22.519505 22.576189 22.615516 22.622719 22.622900 22.629909 22.630150 31.492566 31.493464 41.523117 41.523461 41.532267 41.544497 41.545540</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="238">29.116520 29.116523 29.118205 29.117800 29.117802 22.045406 22.045405 15.959313 15.959315 15.961010 15.961006 15.958277 15.958324 15.958399 15.958796 15.956645 15.956649 15.956750 15.956747 2.407291 2.409457 2.475926 2.756357 2.768089 2.010917 2.013664 1.515090 1.516498 1.626320 1.785371 1.351487 1.351492 1.775495 1.736566 1.439015 1.499500 1.518239 1.585435 1.676084 1.510290 1.331728 1.297278 1.343134 1.614185 1.377772 1.146422 1.261550 1.285695 1.251841 1.633680 2.096951 1.716182 1.254803 1.279032 1.576360 1.084464 1.147763 1.350974 1.364838 1.654965 1.433961 1.234011 1.252072 1.195741 1.193288 2.022330 1.723058 2.162757 2.321621 2.339804 2.413475 2.398439 1.990146 1.985579 2.167411 2.388279 2.395795 2.168597 1.997623 1.271084 1.667451 1.189184 1.150893 1.595946 1.425070 1.211611 1.133800 1.228258 1.371339 1.201812 1.701026 1.949688 1.362637 0.839854 0.833800 1.797568 1.290940 1.255498 1.263778 1.814823 1.347852 1.545770 1.106676 1.279700 1.347330 1.354038 1.523394 1.220450 1.157908 1.387197 1.259054 1.264476 1.561407 1.510754 1.698702 1.222996 1.710731 1.704531 1.320539 1.412979 1.524990 1.548884 1.116758 1.573650 1.596428 1.699321 1.624616 1.935924 2.010504 2.345395 1.673857 1.156839 1.338724 1.636107 1.903456 1.730315 1.701098 2.114328 2.196346 2.206785 1.669468 1.549635 1.725076 2.415543 2.688730 2.250912 1.957726 2.484054 2.170894 2.175597 2.401380 2.140579 3.125552 2.932847 2.234776 2.377327 2.452638 2.434082 2.418612 2.461548 2.354107 2.195523 2.145692 2.658704 2.584945 2.646164 2.718962 2.641285 2.699658 2.823292 2.821016 2.598065 2.977554 2.901044 2.798429 2.975890 2.760024 2.842994 2.799252 2.822034 2.975004 3.070121 3.026930 2.891217 2.884943 2.802639 2.815117 2.769443 2.834689 2.714421 2.726449 2.610099 2.576029 2.563214 2.618041 2.617206 2.597522 2.661524 2.648768 2.574785 2.577842 2.789211 2.773336 3.040163 2.959341 2.927040 2.984581 2.603179 2.678757 2.931168 2.926903 2.974023 3.699343 3.628294 5.113237 5.111595 5.339179 5.181426 5.025658 57.395783 57.395452 57.404058 57.414603 57.413884 57.412095 57.378545 57.380987 57.395740 57.395037 57.375076 57.375478 80.073912 80.073978 105.846795 105.846429 105.846209 105.845271 105.845394</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">9.516215715493D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT8185.900S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-12-17T22:01:41.000+01:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="43">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="43">O O O O O N N 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="43">-0.288443 -0.294646 -0.294670 -0.259620 -0.259595 -0.381967 -0.382002 -0.054236 -0.054128 -0.686365 -0.674651 -0.686538 -0.674583 -0.249355 -0.249392 -0.316701 -0.316609 0.279407 0.279374 0.243123 0.243082 0.218950 0.238789 0.204636 0.217249 0.204706 0.239270 0.238809 0.218965 0.204642 0.217225 0.204713 0.239287 0.312907 0.312906 0.206882 0.224507 0.206941 0.224440 0.237380 0.233959 0.237401 0.233949</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="70">-14.02468 -14.02467 -10.03749 -10.03748 -9.94743 -9.94740 -9.94672 -9.94665 -9.94064 -9.94061 -9.89743 -9.89740 -9.88635 -9.88631 -0.99837 -0.99824 -0.93406 -0.91874 -0.91750 -0.85145 -0.85129 -0.72053 -0.71546 -0.69536 -0.65723 -0.62622 -0.62620 -0.59485 -0.56882 -0.54231 -0.54223 -0.53279 -0.53102 -0.48038 -0.47962 -0.44547 -0.43736 -0.43496 -0.41524 -0.41486 -0.41058 -0.40643 -0.39608 -0.39446 -0.38406 -0.37757 -0.37597 -0.36811 -0.35460 -0.35288 -0.34789 -0.34656 -0.34026 -0.33806 -0.33025 -0.32985 -0.31210 -0.31128 -0.30399 -0.30328 -0.29465 -0.29112 -0.27392 -0.24476 -0.24015 -0.22368 -0.22352 -0.21592 -0.21558 -0.20462</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="163">-0.00119 -0.00081 0.01617 0.05805 0.06862 0.07493 0.08915 0.08998 0.09571 0.10262 0.10622 0.11261 0.11389 0.11610 0.11731 0.12299 0.13041 0.13789 0.14700 0.14706 0.14846 0.15328 0.15878 0.15935 0.16134 0.16241 0.17520 0.17750 0.17900 0.18010 0.18577 0.18790 0.18859 0.19067 0.19352 0.21000 0.21014 0.22119 0.22475 0.23442 0.23512 0.25637 0.26006 0.26992 0.27000 0.27213 0.27434 0.27473 0.28120 0.28245 0.29704 0.30071 0.31176 0.31237 0.31621 0.32401 0.32609 0.32881 0.33644 0.34814 0.35487 0.35761 0.36619 0.37415 0.38081 0.39000 0.39552 0.39615 0.40725 0.41534 0.42163 0.44130 0.45453 0.45474 0.47158 0.48853 0.48973 0.50739 0.52907 0.56952 0.60207 0.60227 0.60623 0.60873 0.62669 0.67414 0.69961 0.71235 0.74161 0.75823 0.77348 0.78451 0.79142 0.81917 0.82289 0.83047 0.83278 0.85328 0.86102 0.86726 0.86874 0.88582 0.91154 0.92059 0.92742 0.93500 0.95331 0.95497 0.96540 0.97728 1.00433 1.01533 1.01960 1.02512 1.03756 1.03885 1.05251 1.06998 1.07427 1.09305 1.10004 1.11128 1.11330 1.11353 1.12021 1.12028 1.15906 1.17517 1.18230 1.19500 1.20702 1.22725 1.23527 1.24421 1.26731 1.33656 1.37425 1.44799 1.46012 1.67319 1.67520 1.70414 1.73001 1.77584 22.36674 22.36965 22.47898 22.50249 22.50604 22.51951 22.57619 22.61552 22.62272 22.62290 22.62991 22.63015 31.49257 31.49346 41.52312 41.52346 41.53227 41.54450 41.54554</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="238">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="238">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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</array>
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                                dictRef="g:orbitalcoeff"
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                     <module cmlx:templateRef="l601.grossorbpop">
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                     </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="43">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="43">O O O O O N N 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="43">-0.286298 -0.308078 -0.308102 -0.292031 -0.292076 -0.381630 -0.381376 -0.041499 -0.041886 -0.702054 -0.660531 -0.701880 -0.660393 -0.240295 -0.240020 -0.310040 -0.310120 0.294277 0.294146 0.242697 0.242833 0.224031 0.234093 0.204354 0.210371 0.201062 0.248252 0.234081 0.224056 0.204340 0.210473 0.201005 0.248060 0.318441 0.318376 0.198462 0.225480 0.198599 0.225021 0.234781 0.243026 0.234803 0.243189</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
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                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">6.78916426e-04 1.07712306e+00 -2.57549581e-02</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
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               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
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                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">9.694E-9</scalar>
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                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">16.7386106,-9.2048061,-7.5338045,0.3742304,18.6843088,-0.0313133</scalar>
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                         size="3"
                         units="nonsi:debye">0.0006789 1.0771231 -0.025755</array>
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
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                        y3="-1.29573012"
                        z3="-1.54310356"/>
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                        y3="-1.24431875"
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                        y3="-0.73967375"
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                        x3="4.27727761"
                        y3="-0.79706942"
                        z3="-0.53259154"/>
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                        z3="-1.48393896"/>
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                        id="a7"
                        x3="5.25643164"
                        y3="-0.06062388"
                        z3="1.47348714"/>
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                        x3="-6.44210812"
                        y3="0.56957543"
                        z3="-0.89874631"/>
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                        id="a9"
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                        y3="1.36620143"
                        z3="2.7474095"/>
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                        y3="-0.00938526"
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                        id="a32"
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                        y3="-1.29911496"
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                        id="a35"
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                        y3="-0.09688622"
                        z3="2.49029651"/>
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                        id="a36"
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                        y3="-0.40286724"
                        z3="-1.34240217"/>
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                        id="a37"
                        x3="-1.48962476"
                        y3="-0.30746058"
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                        y3="-0.34569389"
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                        y3="-2.72888547"
                        z3="-1.56425942"/>
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                        x3="-2.61666082"
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                        x3="1.82812606"
                        y3="-2.66713455"
                        z3="1.67023248"/>
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                        id="a43"
                        x3="2.60275767"
                        y3="-2.51628257"
                        z3="0.03919277"/>
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               <bondArray>
                  <bond atomRefs2="a1 a15" order="S"/>
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                  <bond atomRefs2="a2 a16" order="S"/>
                  <bond atomRefs2="a2 a18" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a3 a19" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a6 a34" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a7 a35" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a11 a26" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a12 a30" order="S"/>
                  <bond atomRefs2="a12 a28" order="S"/>
                  <bond atomRefs2="a12 a29" order="S"/>
                  <bond atomRefs2="a13 a32" order="S"/>
                  <bond atomRefs2="a13 a31" order="S"/>
                  <bond atomRefs2="a13 a33" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a36" order="S"/>
                  <bond atomRefs2="a14 a37" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a38" order="S"/>
                  <bond atomRefs2="a15 a39" order="S"/>
                  <bond atomRefs2="a16 a41" order="S"/>
                  <bond atomRefs2="a16 a40" order="S"/>
                  <bond atomRefs2="a17 a43" order="S"/>
                  <bond atomRefs2="a17 a42" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">252.13879999999983</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C12H24N2O5/c1-9(2)13-11(15)18-7-5-17-6-8-19-12(16)14-10(3)4/h9-10,13-14H,5-8H2,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,11,12,13,14,15,16,17,8,9,18,19,6,7,4,5,1,2,3/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(18,19)/CRV:11.3,12.3,15.1,16.1/rA:43OOOO1O1NNCCCCCCCCCCC3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s7;s8;s8;s9;s9;s1;s1;s2s14;s3s15;s2s4s6;s3s5s7;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s6;s7;s14;s14;s15;s15;s16;s16;s17;s17;/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-KIMIK2032</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000235142</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">17-Dec-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">123</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C12H24N2O5)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-0.00587"
                        y3="-1.80546"
                        z3="0.03522"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-3.32541"
                        y3="-1.29573"
                        z3="-1.5431"/>
                  <atom elementType="O"
                        id="a3"
                        x3="3.31798"
                        y3="-1.24432"
                        z3="1.5861"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-4.27627"
                        y3="-0.73967"
                        z3="0.55351"/>
                  <atom elementType="O"
                        id="a5"
                        x3="4.27728"
                        y3="-0.79707"
                        z3="-0.53259"/>
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                        id="a6"
                        x3="-5.25612"
                        y3="-0.09586"
                        z3="-1.48394"/>
                  <atom elementType="N"
                        id="a7"
                        x3="5.25643"
                        y3="-0.06062"
                        z3="1.47349"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-6.44211"
                        y3="0.56958"
                        z3="-0.89875"/>
                  <atom elementType="C"
                        id="a9"
                        x3="6.44876"
                        y3="0.56629"
                        z3="0.85952"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-6.91519"
                        y3="1.68884"
                        z3="-1.84754"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-7.56362"
                        y3="-0.45145"
                        z3="-0.59287"/>
                  <atom elementType="C"
                        id="a12"
                        x3="6.92503"
                        y3="1.73111"
                        z3="1.75007"/>
                  <atom elementType="C"
                        id="a13"
                        x3="7.5653"
                        y3="-0.47611"
                        z3="0.61297"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-1.12654"
                        y3="-0.99671"
                        z3="-0.45479"/>
                  <atom elementType="C"
                        id="a15"
                        x3="1.12057"
                        y3="-0.98177"
                        z3="0.48553"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-2.22524"
                        y3="-1.9941"
                        z3="-0.83879"/>
                  <atom elementType="C"
                        id="a17"
                        x3="2.21393"
                        y3="-1.96718"
                        z3="0.91319"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-4.30328"
                        y3="-0.70304"
                        z3="-0.70518"/>
                  <atom elementType="C"
                        id="a19"
                        x3="4.30158"
                        y3="-0.69923"
                        z3="0.72289"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-6.10687"
                        y3="1.01213"
                        z3="0.05752"/>
                  <atom elementType="H"
                        id="a21"
                        x3="6.12026"
                        y3="0.95982"
                        z3="-0.12019"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-7.78277"
                        y3="2.2142"
                        z3="-1.41198"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-6.11403"
                        y3="2.42798"
                        z3="-2.02509"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-7.23303"
                        y3="1.27449"
                        z3="-2.8243"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-8.41657"
                        y3="0.04804"
                        z3="-0.09786"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-7.93109"
                        y3="-0.92366"
                        z3="-1.52311"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-7.18807"
                        y3="-1.2412"
                        z3="0.08024"/>
                  <atom elementType="H"
                        id="a28"
                        x3="6.12664"
                        y3="2.48169"
                        z3="1.88768"/>
                  <atom elementType="H"
                        id="a29"
                        x3="7.79549"
                        y3="2.23005"
                        z3="1.28975"/>
                  <atom elementType="H"
                        id="a30"
                        x3="7.23966"
                        y3="1.3662"
                        z3="2.74741"/>
                  <atom elementType="H"
                        id="a31"
                        x3="8.42261"
                        y3="-0.00939"
                        z3="0.0941"/>
                  <atom elementType="H"
                        id="a32"
                        x3="7.92731"
                        y3="-0.89926"
                        z3="1.5686"/>
                  <atom elementType="H"
                        id="a33"
                        x3="7.18687"
                        y3="-1.29912"
                        z3="-0.01737"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-5.17082"
                        y3="-0.18297"
                        z3="-2.49793"/>
                  <atom elementType="H"
                        id="a35"
                        x3="5.16804"
                        y3="-0.09689"
                        z3="2.4903"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-0.81866"
                        y3="-0.40287"
                        z3="-1.3424"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-1.48963"
                        y3="-0.30746"
                        z3="0.33595"/>
                  <atom elementType="H"
                        id="a38"
                        x3="0.81828"
                        y3="-0.34569"
                        z3="1.34533"/>
                  <atom elementType="H"
                        id="a39"
                        x3="1.48586"
                        y3="-0.33188"
                        z3="-0.33693"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-1.84361"
                        y3="-2.72889"
                        z3="-1.56426"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-2.61666"
                        y3="-2.50219"
                        z3="0.05859"/>
                  <atom elementType="H"
                        id="a42"
                        x3="1.82813"
                        y3="-2.66714"
                        z3="1.67023"/>
                  <atom elementType="H"
                        id="a43"
                        x3="2.60276"
                        y3="-2.51628"
                        z3="0.03919"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a2 a16" order="S"/>
                  <bond atomRefs2="a2 a18" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a3 a19" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a6 a34" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a7 a35" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a11 a26" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a12 a30" order="S"/>
                  <bond atomRefs2="a12 a28" order="S"/>
                  <bond atomRefs2="a12 a29" order="S"/>
                  <bond atomRefs2="a13 a32" order="S"/>
                  <bond atomRefs2="a13 a31" order="S"/>
                  <bond atomRefs2="a13 a33" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a36" order="S"/>
                  <bond atomRefs2="a14 a37" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a38" order="S"/>
                  <bond atomRefs2="a15 a39" order="S"/>
                  <bond atomRefs2="a16 a41" order="S"/>
                  <bond atomRefs2="a16 a40" order="S"/>
                  <bond atomRefs2="a17 a43" order="S"/>
                  <bond atomRefs2="a17 a42" order="S"/>
               </bondArray>
               <formula concise="C12H24N2O5"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">252.13879999999983</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/C12H24N2O5/c1-9(2)13-11(15)18-7-5-17-6-8-19-12(16)14-10(3)4/h9-10,13-14H,5-8H2,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,11,12,13,14,15,16,17,8,9,18,19,6,7,4,5,1,2,3/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(18,19)/CRV:11.3,12.3,15.1,16.1/rA:43OOOO1O1NNCCCCCCCCCCC3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s7;s8;s8;s9;s9;s1;s1;s2s14;s3s15;s2s4s6;s3s5s7;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s6;s7;s14;s14;s15;s15;s16;s16;s17;s17;/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-14576.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=000235142-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">000235142</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="43">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="43">16 16 16 16 16 14 14 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="43">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 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="43">0 0 0 0 0 2 2 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="43">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000248 0.000060 0.091630 0.026373</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-2.451987e-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">1388.0668029060</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">238</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">552</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">238</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">75</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">75</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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="-0.005869"
                                 y3="-1.805457"
                                 z3="0.035224">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-3.32541"
                                 y3="-1.29573"
                                 z3="-1.543104">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="3.317984"
                                 y3="-1.244319"
                                 z3="1.586103">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-4.276274"
                                 y3="-0.739674"
                                 z3="0.55351">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="4.277278"
                                 y3="-0.797069"
                                 z3="-0.532592">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-5.256117"
                                 y3="-0.095862"
                                 z3="-1.483939">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="5.256432"
                                 y3="-0.060624"
                                 z3="1.473487">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-6.442108"
                                 y3="0.569575"
                                 z3="-0.898746">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="6.448756"
                                 y3="0.56629"
                                 z3="0.859515">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-6.915186"
                                 y3="1.688841"
                                 z3="-1.847538">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-7.563619"
                                 y3="-0.451454"
                                 z3="-0.592874">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="6.925034"
                                 y3="1.731114"
                                 z3="1.750074">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="7.565299"
                                 y3="-0.476112"
                                 z3="0.612972">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.126535"
                                 y3="-0.996712"
                                 z3="-0.454792">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.120569"
                                 y3="-0.98177"
                                 z3="0.485527">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.225241"
                                 y3="-1.994098"
                                 z3="-0.838792">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="2.213926"
                                 y3="-1.96718"
                                 z3="0.913186">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-4.303277"
                                 y3="-0.703039"
                                 z3="-0.705182">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="4.301576"
                                 y3="-0.699233"
                                 z3="0.722887">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-6.10687"
                                 y3="1.01213"
                                 z3="0.057516">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="6.12026"
                                 y3="0.959815"
                                 z3="-0.120194">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-7.782772"
                                 y3="2.214195"
                                 z3="-1.41198">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-6.114026"
                                 y3="2.427982"
                                 z3="-2.025091">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-7.233034"
                                 y3="1.274488"
                                 z3="-2.824295">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-8.416574"
                                 y3="0.048041"
                                 z3="-0.09786">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-7.931094"
                                 y3="-0.923663"
                                 z3="-1.523107">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-7.188067"
                                 y3="-1.241204"
                                 z3="0.080244">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="6.12664"
                                 y3="2.481687"
                                 z3="1.887679">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="7.795488"
                                 y3="2.230045"
                                 z3="1.289746">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="7.23966"
                                 y3="1.366201"
                                 z3="2.747409">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="8.422605"
                                 y3="-0.009385"
                                 z3="0.094099">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="7.927311"
                                 y3="-0.899255"
                                 z3="1.568602">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="7.186872"
                                 y3="-1.299115"
                                 z3="-0.01737">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-5.170821"
                                 y3="-0.18297"
                                 z3="-2.497932">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="5.168038"
                                 y3="-0.096886"
                                 z3="2.490297">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-0.818659"
                                 y3="-0.402867"
                                 z3="-1.342402">
                              <property dictRef="g:atomicType">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-1.489625"
                                 y3="-0.307461"
                                 z3="0.335946">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="0.818279"
                                 y3="-0.345694"
                                 z3="1.345334">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="1.485857"
                                 y3="-0.331884"
                                 z3="-0.336931">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-1.843609"
                                 y3="-2.728885"
                                 z3="-1.564259">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-2.616661"
                                 y3="-2.50219"
                                 z3="0.058593">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="1.828126"
                                 y3="-2.667135"
                                 z3="1.670232">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="2.602758"
                                 y3="-2.516283"
                                 z3="0.039193">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a3 a19" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a6 a34" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a7 a35" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a12 a30" order="S"/>
                           <bond atomRefs2="a12 a28" order="S"/>
                           <bond atomRefs2="a12 a29" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a13 a31" order="S"/>
                           <bond atomRefs2="a13 a33" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a36" order="S"/>
                           <bond atomRefs2="a14 a37" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a38" order="S"/>
                           <bond atomRefs2="a15 a39" order="S"/>
                           <bond atomRefs2="a16 a41" order="S"/>
                           <bond atomRefs2="a16 a40" order="S"/>
                           <bond atomRefs2="a17 a43" order="S"/>
                           <bond atomRefs2="a17 a42" order="S"/>
                        </bondArray>
                        <formula concise="C12H24N2O5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">252.13879999999983</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H24N2O5/c1-9(2)13-11(15)18-7-5-17-6-8-19-12(16)14-10(3)4/h9-10,13-14H,5-8H2,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,11,12,13,14,15,16,17,8,9,18,19,6,7,4,5,1,2,3/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(18,19)/CRV:11.3,12.3,15.1,16.1/rA:43OOOO1O1NNCCCCCCCCCCC3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s7;s8;s8;s9;s9;s1;s1;s2s14;s3s15;s2s4s6;s3s5s7;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s6;s7;s14;s14;s15;s15;s16;s16;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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2.127379 2.668574 5.137704 3.957654 5.174917 4.450317 6.704707 5.724129 7.655261 6.465141 6.786651 8.607094 8.609274 1.111436 2.727097 2.182685 4.090394 3.555097 5.529020 5.650413 7.176301 7.439941 6.043234 6.793654 7.712361 7.133766 6.579976 8.184818 9.384240 9.208293 9.360519 9.231053 8.163792 4.508317 7.115037 0.000000 2.129779 2.806708 5.055067 2.828348 5.852456 4.188462 6.845744 5.178875 8.003465 6.179768 6.146287 8.772801 9.060730 1.110031 2.700033 2.183091 4.099288 3.026065 5.817320 4.810176 7.728156 7.001264 5.868750 6.743622 6.949618 6.732630 5.780095 8.258009 9.672745 9.209599 9.919659 9.515689 8.740126 4.647318 7.000718 1.810014 0.000000 2.127561 5.139630 2.667212 5.170752 3.961694 6.705631 4.449145 7.654204 5.724509 8.610473 8.603723 6.462925 6.787904 2.728842 1.111414 4.092757 2.182613 5.528349 3.556092 7.173552 5.653594 9.387965 8.192063 9.210561 9.355231 9.225699 8.154996 6.038784 7.437672 6.791946 7.713914 7.134046 6.582169 7.118040 4.504803 3.147501 2.519275 0.000000 2.129592 5.052934 2.808431 5.844770 2.836673 6.842919 4.191471 7.998806 5.183490 8.771704 9.053884 6.180307 6.154895 2.698236 1.110056 4.097202 2.183362 5.812696 3.030913 7.720846 4.815927 9.671904 8.259841 9.207957 9.912600 9.509794 8.731429 5.865317 7.001500 6.745583 6.957605 6.741313 5.791306 7.000247 4.648322 2.515314 3.050714 1.809936 0.000000 2.605447 2.061581 6.226617 3.789428 6.500885 4.310971 8.170563 5.698152 9.246414 6.731823 6.232880 10.381016 9.916797 2.178425 4.005045 1.100844 4.814719 3.300308 6.863951 5.899215 8.894664 7.728576 6.711342 6.830856 7.284608 6.349645 5.786261 10.128712 11.209305 10.856610 10.748999 10.422727 9.272901 4.292292 8.516457 2.551490 3.098286 4.607709 4.282206 0.000000 2.702262 2.126806 6.255840 2.470976 7.126243 3.890572 8.363538 4.998628 9.604105 6.298841 5.394657 10.574777 10.396376 2.179565 4.057196 1.103026 4.934687 2.581660 7.180107 4.952979 9.399534 7.148117 6.393739 6.624594 6.337756 5.765130 4.742184 10.228876 11.503158 10.924342 11.317276 10.771484 9.877369 4.293988 8.502953 3.098831 2.482734 4.254996 4.658038 1.811808 0.000000 2.603705 6.226172 2.061834 6.498144 3.787866 8.169868 4.311136 9.245145 5.697589 10.382424 9.911396 6.732714 6.231656 4.004505 2.178214 4.814350 1.100862 6.862534 3.299705 8.893931 5.897695 11.211457 10.133776 10.855496 10.744869 10.415348 9.265694 6.710803 7.728942 6.834677 7.282512 6.351046 5.782356 8.516450 4.293448 4.605252 4.284373 2.552340 3.098265 4.893606 4.730826 0.000000 2.703743 6.255924 2.126587 7.123338 2.467114 8.363031 3.889659 9.602700 4.996687 10.575163 10.393183 6.296790 5.396141 4.057184 2.179640 4.934887 1.102982 7.178807 2.579746 9.397215 4.947876 11.504024 10.231781 10.923018 11.314602 10.767509 9.873589 6.388611 7.145345 6.626385 6.337048 5.771026 4.743290 8.503522 4.294421 4.252226 4.659888 3.098681 2.482043 4.731431 5.219474 1.811932 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C12H24N2O5</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="-0.000832"
                                 y3="-1.319984"
                                 z3="0.001646">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-3.541618"
                                 y3="-0.785768"
                                 z3="-0.971874">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="3.540251"
                                 y3="-0.782981"
                                 z3="0.971421">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-4.118191"
                                 y3="-0.279451"
                                 z3="1.268737">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="4.122051"
                                 y3="-0.285727"
                                 z3="-1.269872">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-5.43268"
                                 y3="0.406396"
                                 z3="-0.555412">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="5.431456"
                                 y3="0.40903"
                                 z3="0.554469">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-6.500183"
                                 y3="1.05492"
                                 z3="0.239375">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="6.501176"
                                 y3="1.053191"
                                 z3="-0.240751">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-7.128268"
                                 y3="2.193501"
                                 z3="-0.58882">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-7.553292"
                                 y3="0.023814"
                                 z3="0.71015">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="7.124039"
                                 y3="2.199429"
                                 z3="0.580792">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="7.558109"
                                 y3="0.020052"
                                 z3="-0.698539">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.18839"
                                 y3="-0.504084"
                                 z3="-0.270549">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.186754"
                                 y3="-0.502962"
                                 z3="0.270367">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.3374"
                                 y3="-1.496146"
                                 z3="-0.482622">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="2.336582"
                                 y3="-1.494183"
                                 z3="0.481867">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-4.360766"
                                 y3="-0.214933"
                                 z3="0.034487">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="4.361505"
                                 y3="-0.215745"
                                 z3="-0.035305">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-6.005505"
                                 y3="1.477165"
                                 z3="1.133623">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="6.009708"
                                 y3="1.467358"
                                 z3="-1.140488">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-7.907867"
                                 y3="2.706307"
                                 z3="0.000815">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-6.368938"
                                 y3="2.938928"
                                 z3="-0.884571">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-7.609312"
                                 y3="1.799961"
                                 z3="-1.505604">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-8.308292"
                                 y3="0.509491"
                                 z3="1.355253">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-8.075283"
                                 y3="-0.428758"
                                 z3="-0.153596">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-7.06836"
                                 y3="-0.779515"
                                 z3="1.290956">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="6.361635"
                                 y3="2.944237"
                                 z3="0.870149">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="7.902939"
                                 y3="2.71121"
                                 z3="-0.010748">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="7.604888"
                                 y3="1.813431"
                                 z3="1.500911">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="8.313986"
                                 y3="0.500897"
                                 z3="-1.346208">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="8.078442"
                                 y3="-0.423084"
                                 z3="0.171067">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="7.076542"
                                 y3="-0.789926"
                                 z3="-1.27291">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-5.522718"
                                 y3="0.342118"
                                 z3="-1.570698">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="5.518838"
                                 y3="0.349897"
                                 z3="1.570293">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-1.036979"
                                 y3="0.110311"
                                 z3="-1.184269">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-1.40991"
                                 y3="0.166273"
                                 z3="0.586025">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="1.036947"
                                 y3="0.112889"
                                 z3="1.183342">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="1.405946"
                                 y3="0.166192"
                                 z3="-0.587778">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-2.086445"
                                 y3="-2.21342"
                                 z3="-1.279113">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-2.569378"
                                 y3="-2.025291"
                                 z3="0.456984">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="2.085922"
                                 y3="-2.212005"
                                 z3="1.277982">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="2.569275"
                                 y3="-2.022495"
                                 z3="-0.457978">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a3 a19" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a6 a34" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a7 a35" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a12 a30" order="S"/>
                           <bond atomRefs2="a12 a28" order="S"/>
                           <bond atomRefs2="a12 a29" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a13 a31" order="S"/>
                           <bond atomRefs2="a13 a33" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a36" order="S"/>
                           <bond atomRefs2="a14 a37" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a38" order="S"/>
                           <bond atomRefs2="a15 a39" order="S"/>
                           <bond atomRefs2="a16 a41" order="S"/>
                           <bond atomRefs2="a16 a40" order="S"/>
                           <bond atomRefs2="a17 a43" order="S"/>
                           <bond atomRefs2="a17 a42" order="S"/>
                        </bondArray>
                        <formula concise="C12H24N2O5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">252.13879999999983</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H24N2O5/c1-9(2)13-11(15)18-7-5-17-6-8-19-12(16)14-10(3)4/h9-10,13-14H,5-8H2,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,11,12,13,14,15,16,17,8,9,18,19,6,7,4,5,1,2,3/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(18,19)/CRV:11.3,12.3,15.1,16.1/rA:43OOOO1O1NNCCCCCCCCCCC3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s7;s8;s8;s9;s9;s1;s1;s2s14;s3s15;s2s4s6;s3s5s7;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s6;s7;s14;s14;s15;s15;s16;s16;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.0782247 0.0721922 0.0704381</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= 13203 NPrTT= 66174 LenC2= 9289 LenP2D= 28650.</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= 238 RedAO= T EigKep= 4.89D-03 NBF= 238</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238</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= 218 218 218 218 219 MxSgAt= 43 MxSgA2= 43.</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">-955.646174198407</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-955.497326043579</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.148848154827</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-955.926197849387</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.428871805808</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-955.963280337001</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.037082487614</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-956.114506943738</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.151226606738</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-956.131543637988</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.017036694250</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-956.132240146562</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000696508574</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-956.132339332329</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000099185767</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-956.132344215641</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004883312</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-956.132279704826</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000064510815</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-956.132279846342</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000141516</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-956.132279964651</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000118309</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-956.132280020707</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000056056</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-956.132280038061</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000017354</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-956.132280039094</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001033</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-956.132280039117</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000023</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-956.132280039138</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000021</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">-956.132280039</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.516215960246e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.012225228348e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.716404549378e+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=411477125.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      191824 IEndB=      191824 NGot=   939524096 MDV=   534872812</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   534872812 LenY=   534815727</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=  28441 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=    43.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     44 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=1111111111111111111111111111111111111111111</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= 939523424 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=411298040.</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= 28441 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 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">129 vectors produced by pass 0 Test12= 1.22D-14 1.00D-09 XBig12= 1.73D+02 4.88D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 129 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">129 vectors produced by pass 1 Test12= 1.22D-14 1.00D-09 XBig12= 8.53D+01 2.47D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">129 vectors produced by pass 2 Test12= 1.22D-14 1.00D-09 XBig12= 3.32D-01 6.48D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">129 vectors produced by pass 3 Test12= 1.22D-14 1.00D-09 XBig12= 1.50D-04 1.15D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">65 vectors produced by pass 4 Test12= 1.22D-14 1.00D-09 XBig12= 6.85D-09 6.22D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">4 vectors produced by pass 5 Test12= 1.22D-14 1.00D-09 XBig12= 2.55D-13 3.95D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.78D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 585 with 132 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 167.45 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">222.358 0.000 139.806 0.504 0.031 140.190</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">270.605 0.046 211.393 13.598 0.186 275.542</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">PT2345.400S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-12-17T22:11:34.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="75">-18.79359 -18.79357 -18.76348 -18.73948 -18.73947 -14.02469 -14.02468 -10.03749 -10.03747 -9.94744 -9.94740 -9.94671 -9.94665 -9.94064 -9.94060 -9.89744 -9.89740 -9.88635 -9.88632 -0.99837 -0.99824 -0.93406 -0.91874 -0.91750 -0.85145 -0.85129 -0.72053 -0.71546 -0.69536 -0.65722 -0.62623 -0.62620 -0.59485 -0.56882 -0.54231 -0.54223 -0.53278 -0.53102 -0.48038 -0.47962 -0.44546 -0.43736 -0.43496 -0.41523 -0.41486 -0.41057 -0.40644 -0.39608 -0.39446 -0.38406 -0.37756 -0.37597 -0.36812 -0.35460 -0.35288 -0.34789 -0.34656 -0.34026 -0.33807 -0.33025 -0.32985 -0.31210 -0.31129 -0.30400 -0.30328 -0.29465 -0.29112 -0.27392 -0.24476 -0.24016 -0.22367 -0.22351 -0.21592 -0.21558 -0.20463</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="163">-0.00119 -0.00081 0.01617 0.05804 0.06862 0.07493 0.08915 0.08998 0.09571 0.10262 0.10622 0.11261 0.11388 0.11609 0.11730 0.12298 0.13040 0.13788 0.14699 0.14706 0.14844 0.15328 0.15878 0.15935 0.16134 0.16240 0.17520 0.17750 0.17900 0.18010 0.18577 0.18790 0.18858 0.19066 0.19352 0.21000 0.21014 0.22120 0.22474 0.23442 0.23511 0.25635 0.26004 0.26991 0.26999 0.27212 0.27435 0.27472 0.28119 0.28244 0.29703 0.30071 0.31177 0.31237 0.31620 0.32402 0.32608 0.32881 0.33643 0.34813 0.35488 0.35763 0.36618 0.37416 0.38083 0.39001 0.39554 0.39618 0.40725 0.41533 0.42160 0.44131 0.45453 0.45473 0.47159 0.48854 0.48975 0.50741 0.52907 0.56950 0.60209 0.60229 0.60622 0.60874 0.62667 0.67416 0.69959 0.71231 0.74162 0.75825 0.77348 0.78450 0.79143 0.81916 0.82289 0.83046 0.83278 0.85327 0.86102 0.86727 0.86874 0.88583 0.91154 0.92058 0.92743 0.93501 0.95330 0.95495 0.96539 0.97729 1.00434 1.01534 1.01961 1.02513 1.03756 1.03885 1.05250 1.06997 1.07426 1.09305 1.10004 1.11128 1.11330 1.11353 1.12020 1.12028 1.15906 1.17517 1.18231 1.19500 1.20703 1.22726 1.23528 1.24422 1.26732 1.33658 1.37427 1.44798 1.46012 1.67319 1.67521 1.70413 1.73001 1.77583 22.36674 22.36966 22.47899 22.50249 22.50604 22.51951 22.57620 22.61552 22.62272 22.62290 22.62991 22.63015 31.49256 31.49346 41.52312 41.52346 41.53226 41.54451 41.54555</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="43">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="43">O O O O O N N 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="43">-0.286265 -0.308104 -0.308122 -0.292058 -0.292110 -0.381605 -0.381448 -0.041396 -0.041652 -0.702035 -0.660754 -0.701783 -0.660631 -0.240299 -0.240070 -0.309933 -0.310045 0.294232 0.294149 0.242681 0.242787 0.224028 0.234091 0.204353 0.210428 0.201112 0.248292 0.234058 0.224023 0.204306 0.210516 0.201049 0.248089 0.318452 0.318405 0.198466 0.225455 0.198617 0.225006 0.234754 0.243001 0.234780 0.243180</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="19">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="19">O O O O O N N C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="19">-0.286265 -0.308104 -0.308122 -0.292058 -0.292110 -0.063153 -0.063043 0.201286 0.201135 -0.039563 -0.000922 -0.039396 -0.000977 0.183623 0.183552 0.167822 0.167915 0.294232 0.294149</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-3.07387296e-03 1.07717535e+00 -1.31061068e-03</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.22357997e+02 -2.47971270e-04 1.39805637e+02 5.04439644e-01 3.09223788e-02 1.40190221e+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">-1.8384 -0.2695 -0.0009 0.0007 0.0009 6.7871 13.8517 15.8528 20.1156</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
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