<?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-KIMIK2022</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000249094</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">4-Feb-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-0.49353"
                        y3="-0.1133"
                        z3="0.14008"/>
                  <atom elementType="O"
                        id="a2"
                        x3="3.0290"
                        y3="-3.18027"
                        z3="-1.01873"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-0.16016"
                        y3="3.95425"
                        z3="0.58688"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-1.60531"
                        y3="2.25381"
                        z3="0.2848"/>
                  <atom elementType="O"
                        id="a5"
                        x3="0.10034"
                        y3="-2.17737"
                        z3="-0.63581"/>
                  <atom elementType="N"
                        id="a6"
                        x3="4.35992"
                        y3="-0.40744"
                        z3="0.61681"/>
                  <atom elementType="C"
                        id="a7"
                        x3="3.16911"
                        y3="0.29282"
                        z3="0.5610"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.77254"
                        y3="0.41315"
                        z3="0.31444"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.9285"
                        y3="-0.35558"
                        z3="0.36009"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.7789"
                        y3="1.82023"
                        z3="0.4756"/>
                  <atom elementType="C"
                        id="a11"
                        x3="4.45545"
                        y3="-1.87166"
                        z3="0.44762"/>
                  <atom elementType="C"
                        id="a12"
                        x3="3.20664"
                        y3="1.71225"
                        z3="0.72031"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.03364"
                        y3="2.43967"
                        z3="0.68242"/>
                  <atom elementType="C"
                        id="a14"
                        x3="4.17483"
                        y3="-2.33285"
                        z3="-0.99978"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-0.45275"
                        y3="2.60226"
                        z3="0.43053"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-2.23849"
                        y3="-1.57626"
                        z3="-0.37773"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-0.77478"
                        y3="-1.40579"
                        z3="-0.33273"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-2.7433"
                        y3="-2.85557"
                        z3="-0.6787"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-3.11146"
                        y3="-0.50398"
                        z3="-0.13732"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-4.12163"
                        y3="-3.05516"
                        z3="-0.73292"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-4.49189"
                        y3="-0.7158"
                        z3="-0.19529"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-4.99503"
                        y3="-1.98558"
                        z3="-0.4909"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-1.29302"
                        y3="4.85972"
                        z3="0.5670"/>
                  <atom elementType="H"
                        id="a24"
                        x3="1.87505"
                        y3="-1.44089"
                        z3="0.24493"/>
                  <atom elementType="H"
                        id="a25"
                        x3="5.23526"
                        y3="0.10052"
                        z3="0.68121"/>
                  <atom elementType="H"
                        id="a26"
                        x3="5.46856"
                        y3="-2.19566"
                        z3="0.77119"/>
                  <atom elementType="H"
                        id="a27"
                        x3="3.73733"
                        y3="-2.38859"
                        z3="1.13312"/>
                  <atom elementType="H"
                        id="a28"
                        x3="4.15387"
                        y3="2.21835"
                        z3="0.87754"/>
                  <atom elementType="H"
                        id="a29"
                        x3="2.05761"
                        y3="3.5290"
                        z3="0.81069"/>
                  <atom elementType="H"
                        id="a30"
                        x3="4.03879"
                        y3="-1.48723"
                        z3="-1.69657"/>
                  <atom elementType="H"
                        id="a31"
                        x3="4.97733"
                        y3="-2.99528"
                        z3="-1.37733"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-2.05157"
                        y3="-3.68023"
                        z3="-0.86853"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-2.70218"
                        y3="0.49579"
                        z3="0.09197"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-4.52022"
                        y3="-4.0418"
                        z3="-0.96438"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-5.17216"
                        y3="0.11501"
                        z3="-0.00949"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-6.07259"
                        y3="-2.14727"
                        z3="-0.53499"/>
                  <atom elementType="H"
                        id="a37"
                        x3="2.18919"
                        y3="-2.65027"
                        z3="-0.91902"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-1.95495"
                        y3="4.6348"
                        z3="1.40907"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-0.81717"
                        y3="5.83998"
                        z3="0.66837"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-1.8295"
                        y3="4.75921"
                        z3="-0.38193"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a17" order="S"/>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a2 a37" order="S"/>
                  <bond atomRefs2="a3 a23" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a25" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a11 a26" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a28" order="S"/>
                  <bond atomRefs2="a13 a29" order="S"/>
                  <bond atomRefs2="a14 a31" order="S"/>
                  <bond atomRefs2="a14 a30" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a32" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a33" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a34" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a21 a35" order="S"/>
                  <bond atomRefs2="a22 a36" order="S"/>
                  <bond atomRefs2="a23 a40" order="S"/>
                  <bond atomRefs2="a23 a38" order="S"/>
                  <bond atomRefs2="a23 a39" order="S"/>
               </bondArray>
               <formula concise="C17H17NO5"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">298.1855999999998</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/C17H17NO5/c1-22-17(21)14-8-7-13(18-9-10-19)11-15(14)23-16(20)12-5-3-2-4-6-12/h2-8,11,18-19H,9-10H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:23,22,20,21,18,19,12,13,11,14,9,16,7,10,8,17,15,6,2,5,4,3,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.1,21.1/rA:40OOOO1O1NC3C3C3C3CC3C3CC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s1;s7s8;s8;s6;s7;s10s12;s2s11;s3s4s10;;s1s5s16;s16;s16;s18;s19;s20s21;s3;s9;s6;s11;s11;s12;s13;s14;s14;s18;s19;s20;s21;s22;s2;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9394.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=000249094.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000249094</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="40">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="40">16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="40">15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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="40">0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="40">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="41">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="41">1 1 2 2 3 3 4 5 6 6 6 7 7 8 8 9 10 10 11 11 11 12 12 13 14 14 16 16 16 18 18 19 19 20 20 21 21 22 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="41">8 17 14 37 15 23 15 17 7 11 25 9 12 9 10 24 13 15 14 26 27 13 28 29 30 31 17 18 19 20 32 21 33 22 34 22 35 36 38 39 40</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="41">1.3822 1.4047 1.4253 0.9981 1.3921 1.4504 1.2129 1.2054 1.3826 1.4771 1.0141 1.4142 1.4288 1.389 1.4163 1.0927 1.4145 1.4597 1.5448 1.1118 1.1193 1.3808 1.0854 1.0971 1.1041 1.107 1.4743 1.4079 1.4034 1.3938 1.093 1.3978 1.1044 1.4019 1.089 1.3974 1.0897 1.0905 1.0945 1.0944 1.0947</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="41">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="66">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="66">8 14 15 7 7 11 6 6 9 1 1 9 7 7 8 8 8 13 6 6 6 14 14 26 7 7 13 10 10 12 2 2 2 11 11 30 3 3 4 17 17 18 1 1 5 16 16 20 16 16 21 18 18 22 19 19 22 20 20 21 3 3 3 38 38 39</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="66">1 2 3 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="66">17 37 23 11 25 25 9 12 12 9 10 10 8 24 24 13 15 15 14 26 27 26 27 27 13 28 28 12 29 29 11 30 31 30 31 31 4 10 10 18 19 19 5 16 16 20 32 32 21 33 33 22 34 34 22 35 35 21 36 36 38 39 40 39 40 40</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="66">125.1917 111.0639 116.1423 123.5848 119.4931 116.6147 121.9446 118.4265 119.6279 123.7559 113.3828 122.8452 118.7508 120.8827 120.3663 117.1096 121.6667 121.2237 113.0495 108.3298 110.2531 110.5616 108.6268 105.7723 119.867 120.1513 119.9805 121.7944 118.1176 120.0876 109.633 110.3601 102.8553 112.6451 111.5017 109.4142 119.4883 109.8472 130.6644 117.8781 121.5999 120.5212 121.8862 108.3879 129.7242 119.541 119.7231 120.7358 119.4332 119.7833 120.7832 120.0084 119.9986 119.993 120.1352 119.5971 120.2678 120.3607 119.7024 119.9369 109.4844 102.6099 109.7148 112.0738 110.5901 112.0628</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="66">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="87">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="87">17 17 8 8 37 37 37 23 23 15 15 15 11 11 25 25 7 7 7 25 25 25 6 6 12 12 6 6 9 9 1 1 10 10 1 1 9 9 8 8 15 15 8 8 13 13 6 6 6 26 26 26 27 27 27 7 7 28 28 18 18 19 19 17 17 19 19 17 17 18 18 16 16 32 32 16 16 33 33 18 18 34 34 19 19 35 35</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="87">1 1 1 1 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 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 16 16 16 16 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="87">8 8 17 17 14 14 14 15 15 23 23 23 7 7 7 7 11 11 11 11 11 11 9 9 9 9 12 12 12 12 9 9 9 9 10 10 10 10 13 13 13 13 15 15 15 15 14 14 14 14 14 14 14 14 14 13 13 13 13 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="87">9 10 5 16 11 30 31 4 10 38 39 40 9 12 9 12 14 26 27 14 26 27 8 24 8 24 13 28 13 28 7 24 7 24 13 15 13 15 12 29 12 29 3 4 3 4 2 30 31 2 30 31 2 30 31 10 29 10 29 1 5 1 5 20 32 20 32 21 33 21 33 22 34 22 34 22 35 22 35 21 36 21 36 20 36 20 36</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="87">-16.4088 165.0173 -0.2277 -179.7996 75.5016 -49.1381 -165.7759 0.2381 -179.8277 62.7682 -178.0468 -58.7694 1.2797 -179.0898 174.6905 -5.679 70.2008 -166.9076 -51.6014 -103.3848 19.5067 134.813 -179.9681 0.1842 0.4057 -179.4421 -179.3864 0.2025 0.253 179.8418 -179.175 0.6736 -0.7332 179.1154 178.9703 -1.0571 0.3817 -179.6457 0.3112 -179.9162 -179.6615 0.1112 -178.7149 1.2096 1.2565 -178.819 -118.037 5.2665 128.7329 120.3195 -116.377 7.0894 4.6747 127.9783 -108.5554 -0.6197 179.6121 179.7908 0.0225 -172.8863 7.5862 7.4549 -172.0725 -179.8754 0.036 -0.2128 179.6986 179.8206 0.0029 0.1707 -179.6469 0.1087 -179.9575 -179.8018 0.1321 -0.0251 -179.9736 179.7907 -0.1578 0.0356 179.977 -179.8983 0.0431 -0.078 179.9808 179.8701 -0.0711</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="87">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">204</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">240</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">40</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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= 14878 NPrTT= 76779 LenC2= 12609 LenP2D= 39398.</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= 264 RedAO= T EigKep= 3.57D-04 NBF= 264</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264</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 20 out of a maximum of 204</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="114">0.00109 0.00229 0.00751 0.01019 0.01116 0.01139 0.01279 0.01291 0.01688 0.01746 0.01796 0.01869 0.01900 0.01986 0.02011 0.02031 0.02038 0.02078 0.02088 0.02102 0.02107 0.02112 0.02119 0.02128 0.02144 0.02189 0.02407 0.03059 0.04153 0.05135 0.05528 0.05883 0.05978 0.06391 0.08554 0.09875 0.10112 0.10635 0.11693 0.13660 0.14674 0.15362 0.15954 0.15987 0.15993 0.15999 0.16000 0.16000 0.16002 0.16007 0.16029 0.16038 0.16090 0.17788 0.21971 0.21999 0.22036 0.22380 0.23069 0.23458 0.23544 0.24116 0.24578 0.24749 0.24903 0.25039 0.25221 0.25407 0.26249 0.26747 0.30342 0.31660 0.32339 0.32428 0.32927 0.33250 0.33367 0.33873 0.34195 0.34289 0.34315 0.34323 0.34475 0.34757 0.34840 0.34854 0.34934 0.35330 0.35527 0.36508 0.37429 0.39396 0.40589 0.41093 0.41528 0.41818 0.42208 0.43681 0.44202 0.44998 0.45277 0.45367 0.45642 0.45940 0.46532 0.47423 0.47847 0.48755 0.50235 0.52571 0.65863 0.83931 0.99486 1.61646</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-2.47060638D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00107934 0.00000078</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000053 0.00000011</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="194">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 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="194">2.68494 2.66442 2.75997 1.88509 2.67234 2.79167 2.37859 2.37486 2.61731 2.78386 1.92666 2.69007 2.70526 2.64616 2.69744 2.06079 2.69803 2.79523 2.95669 2.08825 2.09447 2.64111 2.07225 2.06456 2.09571 2.08881 2.80353 2.68443 2.68584 2.66207 2.06951 2.66560 2.06859 2.67681 2.06960 2.67506 2.06973 2.07121 2.08521 2.07786 2.08502 2.13757 1.97886 2.00640 2.18653 2.04325 2.05023 2.11052 2.10596 2.06665 2.08907 2.05280 2.14077 2.09381 2.09649 2.09275 2.02768 2.14749 2.10801 2.02663 1.85515 1.93826 1.90888 1.86468 1.86429 2.09974 2.09070 2.09273 2.13461 2.05310 2.09534 1.96689 1.96514 1.83758 1.91379 1.88673 1.88913 2.10834 1.93459 2.24025 2.06404 2.11537 2.10349 2.16817 1.92561 2.18940 2.09032 2.07664 2.11622 2.08065 2.07902 2.12310 2.09266 2.09427 2.09625 2.10094 2.08841 2.09381 2.09819 2.09178 2.09320 1.92908 1.82857 1.92885 1.93825 1.90008 1.93867 -0.82737 2.34865 0.14827 -2.98880 1.74834 -0.42758 -2.48220 0.00379 -3.13493 1.06026 -3.13381 -1.04431 0.07214 -3.05791 3.12568 -0.00437 1.12282 -3.03315 -1.01179 -1.93040 0.19681 2.21817 -3.04647 0.07774 0.08384 -3.07514 3.09359 -0.04251 -0.03675 3.11034 3.10070 -0.02354 -0.07712 3.08183 3.12599 -0.01835 0.01992 -3.12442 0.02912 -3.12992 -3.10980 0.01435 -3.11713 0.02762 0.02159 -3.11684 -1.83917 0.36460 2.42059 2.34551 -1.73391 0.32208 0.33376 2.53753 -1.68967 -0.02025 3.13920 3.11584 -0.00790 -2.89576 0.25043 0.27140 -2.86559 -3.13227 0.01070 -0.01607 3.12691 3.12635 0.01514 0.01090 -3.10031 0.00856 -3.13384 -3.13445 0.00634 0.00168 -3.13309 3.11209 -0.02267 0.00393 3.13955 -3.13686 -0.00124 -0.00911 3.13846 3.12564 -0.00998</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="194">0.00006 0.00009 -0.00001 0.00000 0.00001 -0.00002 0.00000 0.00000 -0.00003 -0.00003 0.00000 -0.00004 0.00001 -0.00003 -0.00009 0.00002 0.00002 0.00006 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00001 -0.00002 0.00005 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00016 -0.00009 -0.00003 -0.00017 0.00009 0.00008 -0.00012 0.00013 0.00000 -0.00009 0.00009 0.00000 0.00002 0.00001 -0.00003 0.00001 -0.00008 0.00006 -0.00012 0.00005 0.00002 0.00002 0.00004 -0.00001 -0.00002 0.00000 0.00002 -0.00001 0.00000 0.00001 -0.00003 0.00000 0.00002 -0.00001 0.00001 0.00000 0.00000 0.00006 -0.00006 -0.00001 0.00000 0.00001 -0.00005 0.00002 0.00003 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00002 0.00001 -0.00001 -0.00001 -0.00001 0.00006 0.00005 0.00004 0.00000 -0.00002 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00002 0.00002 0.00001 0.00001 -0.00001 -0.00002 0.00001 0.00000 0.00000 0.00003 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00003 0.00001 0.00002 0.00003 0.00000 0.00001 0.00000 -0.00002 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00002 -0.00001 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="194">0.00007 0.00003 -0.00010 -0.00001 0.00002 0.00000 0.00006 0.00006 0.00000 -0.00005 0.00001 0.00002 0.00004 0.00001 -0.00012 0.00006 -0.00001 0.00008 -0.00004 -0.00002 -0.00001 0.00001 0.00003 0.00000 0.00004 -0.00004 0.00002 0.00000 -0.00001 0.00002 0.00000 0.00002 -0.00003 0.00003 0.00001 0.00001 0.00001 0.00001 0.00004 0.00002 0.00003 -0.00018 -0.00008 -0.00014 -0.00007 0.00004 -0.00001 -0.00005 0.00009 -0.00003 -0.00005 0.00004 0.00002 -0.00001 0.00009 -0.00008 0.00004 -0.00020 0.00015 -0.00006 0.00004 -0.00001 -0.00009 0.00006 0.00007 0.00002 -0.00003 0.00001 -0.00004 0.00001 0.00004 0.00000 0.00013 -0.00011 -0.00001 -0.00009 0.00007 0.00016 0.00003 -0.00019 0.00003 -0.00007 0.00003 0.00006 -0.00011 0.00006 -0.00003 0.00002 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00002 0.00006 0.00003 -0.00004 -0.00003 -0.00003 -0.00016 -0.00018 0.00035 -0.00013 -0.00179 -0.00188 -0.00197 0.00010 -0.00020 0.00027 0.00026 0.00027 0.00046 0.00028 -0.00005 -0.00023 0.00026 0.00014 0.00024 0.00078 0.00066 0.00076 0.00000 -0.00016 0.00017 0.00002 0.00002 -0.00004 -0.00015 -0.00021 -0.00010 0.00006 -0.00008 0.00007 -0.00002 -0.00008 -0.00004 -0.00009 0.00006 0.00012 0.00011 0.00018 0.00026 -0.00006 0.00020 -0.00012 -0.00023 -0.00007 -0.00004 -0.00017 -0.00001 0.00002 -0.00024 -0.00008 -0.00005 0.00004 -0.00003 0.00010 0.00003 0.00071 0.00022 0.00085 0.00036 0.00004 0.00006 -0.00010 -0.00008 -0.00010 -0.00001 0.00004 0.00013 0.00009 0.00007 0.00007 0.00005 0.00003 0.00008 -0.00007 -0.00001 -0.00002 -0.00007 0.00000 -0.00005 -0.00004 0.00001 -0.00009 -0.00004</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="194">0.00015 0.00018 -0.00001 0.00002 -0.00003 -0.00003 -0.00006 -0.00008 -0.00002 0.00002 0.00000 -0.00003 0.00001 0.00004 -0.00012 -0.00001 0.00001 0.00013 0.00014 -0.00001 -0.00002 -0.00002 0.00000 -0.00002 0.00000 -0.00002 0.00011 -0.00003 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00002 0.00000 -0.00003 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00023 -0.00019 0.00005 -0.00014 0.00009 0.00005 -0.00003 0.00006 -0.00003 -0.00010 0.00012 -0.00002 0.00002 0.00004 -0.00006 0.00004 -0.00012 0.00008 -0.00014 0.00002 -0.00003 0.00007 0.00002 0.00006 0.00001 -0.00006 0.00005 -0.00002 0.00001 0.00001 0.00007 -0.00009 0.00005 -0.00011 0.00009 0.00000 -0.00010 0.00016 -0.00006 -0.00005 0.00003 0.00001 -0.00017 0.00013 0.00004 0.00000 0.00006 -0.00005 -0.00002 0.00005 -0.00003 0.00000 0.00001 -0.00001 0.00001 -0.00003 0.00002 0.00000 -0.00003 0.00003 0.00002 0.00009 0.00002 -0.00006 -0.00002 -0.00005 -0.00045 -0.00053 -0.00031 -0.00010 -0.00030 -0.00014 -0.00012 -0.00022 0.00025 0.00017 0.00017 0.00017 0.00037 0.00006 0.00033 0.00003 0.00039 0.00041 0.00049 0.00042 0.00045 0.00052 -0.00023 -0.00022 0.00007 0.00008 0.00011 0.00013 -0.00018 -0.00016 0.00001 0.00000 0.00009 0.00008 -0.00006 -0.00014 -0.00015 -0.00022 0.00003 0.00003 0.00010 0.00010 -0.00017 0.00035 -0.00025 0.00027 0.00012 -0.00004 -0.00004 0.00012 -0.00003 -0.00004 0.00000 -0.00016 -0.00016 0.00013 0.00013 0.00011 0.00011 0.00039 0.00060 0.00053 0.00075 0.00005 0.00006 -0.00009 -0.00008 -0.00015 -0.00026 0.00000 -0.00011 0.00013 0.00015 0.00012 0.00014 0.00005 0.00010 0.00016 0.00021 -0.00008 -0.00008 -0.00010 -0.00010 -0.00001 -0.00001 -0.00006 -0.00006</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="194">0.00022 0.00021 -0.00011 0.00001 -0.00001 -0.00003 0.00000 -0.00002 -0.00002 -0.00002 0.00001 -0.00001 0.00005 0.00005 -0.00024 0.00004 0.00000 0.00021 0.00010 -0.00004 -0.00003 -0.00002 0.00003 -0.00002 0.00004 -0.00006 0.00013 -0.00002 -0.00001 0.00001 0.00000 0.00003 -0.00004 0.00002 0.00001 -0.00002 0.00001 0.00001 0.00004 0.00003 0.00003 -0.00041 -0.00027 -0.00009 -0.00021 0.00013 0.00004 -0.00008 0.00015 -0.00006 -0.00015 0.00016 0.00000 0.00001 0.00013 -0.00014 0.00008 -0.00031 0.00023 -0.00020 0.00006 -0.00004 -0.00001 0.00008 0.00014 0.00003 -0.00009 0.00006 -0.00006 0.00002 0.00005 0.00007 0.00003 -0.00006 -0.00012 0.00001 0.00007 0.00006 0.00019 -0.00025 -0.00002 -0.00003 0.00004 -0.00011 0.00002 0.00009 -0.00004 0.00007 -0.00004 -0.00002 0.00004 -0.00002 0.00002 0.00000 -0.00002 0.00000 -0.00003 0.00003 0.00000 -0.00003 0.00003 0.00004 0.00015 0.00005 -0.00010 -0.00004 -0.00008 -0.00061 -0.00071 0.00005 -0.00022 -0.00210 -0.00202 -0.00209 -0.00013 0.00005 0.00044 0.00042 0.00044 0.00083 0.00035 0.00028 -0.00020 0.00065 0.00056 0.00073 0.00120 0.00110 0.00128 -0.00022 -0.00037 0.00024 0.00010 0.00013 0.00009 -0.00034 -0.00037 -0.00009 0.00005 0.00001 0.00016 -0.00008 -0.00022 -0.00018 -0.00031 0.00009 0.00015 0.00022 0.00028 0.00009 0.00028 -0.00004 0.00015 -0.00011 -0.00011 -0.00009 -0.00005 -0.00004 -0.00002 -0.00024 -0.00024 -0.00022 0.00017 0.00010 0.00021 0.00014 0.00110 0.00083 0.00138 0.00111 0.00009 0.00013 -0.00019 -0.00016 -0.00025 -0.00027 0.00005 0.00003 0.00022 0.00022 0.00019 0.00019 0.00007 0.00018 0.00009 0.00019 -0.00011 -0.00015 -0.00011 -0.00015 -0.00004 0.00000 -0.00015 -0.00010</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="194">2.68516 2.66463 2.75985 1.88510 2.67233 2.79164 2.37859 2.37484 2.61729 2.78384 1.92666 2.69006 2.70531 2.64621 2.69720 2.06084 2.69803 2.79544 2.95679 2.08822 2.09444 2.64109 2.07229 2.06455 2.09575 2.08875 2.80365 2.68440 2.68583 2.66208 2.06951 2.66563 2.06855 2.67683 2.06961 2.67504 2.06974 2.07121 2.08525 2.07789 2.08506 2.13716 1.97859 2.00631 2.18632 2.04338 2.05027 2.11044 2.10611 2.06659 2.08892 2.05296 2.14077 2.09381 2.09662 2.09262 2.02776 2.14718 2.10824 2.02643 1.85521 1.93821 1.90887 1.86476 1.86443 2.09977 2.09061 2.09279 2.13455 2.05312 2.09538 1.96696 1.96518 1.83752 1.91367 1.88674 1.88920 2.10840 1.93478 2.24000 2.06402 2.11533 2.10353 2.16806 1.92562 2.18949 2.09028 2.07672 2.11618 2.08063 2.07906 2.12308 2.09268 2.09427 2.09624 2.10094 2.08838 2.09385 2.09819 2.09175 2.09323 1.92911 1.82872 1.92890 1.93815 1.90004 1.93859 -0.82798 2.34794 0.14832 -2.98902 1.74624 -0.42960 -2.48429 0.00366 -3.13488 1.06070 -3.13338 -1.04387 0.07296 -3.05757 3.12596 -0.00457 1.12347 -3.03259 -1.01106 -1.92920 0.19791 2.21944 -3.04669 0.07736 0.08408 -3.07505 3.09372 -0.04242 -0.03708 3.10997 3.10061 -0.02348 -0.07711 3.08198 3.12591 -0.01856 0.01974 -3.12474 0.02920 -3.12977 -3.10958 0.01463 -3.11703 0.02790 0.02155 -3.11670 -1.83928 0.36449 2.42051 2.34546 -1.73395 0.32206 0.33351 2.53729 -1.68988 -0.02008 3.13930 3.11605 -0.00776 -2.89466 0.25126 0.27279 -2.86448 -3.13218 0.01083 -0.01626 3.12675 3.12610 0.01488 0.01094 -3.10028 0.00879 -3.13362 -3.13426 0.00653 0.00175 -3.13291 3.11219 -0.02248 0.00382 3.13939 -3.13696 -0.00139 -0.00915 3.13846 3.12549 -0.01008</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">0.000167 0.000034 0.005162 0.001079</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">-2.360963e-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="41">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="41">1 1 2 2 3 3 4 5 6 6 6 7 7 8 8 9 10 10 11 11 11 12 12 13 14 14 16 16 16 18 18 19 19 20 20 21 21 22 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="41">8 17 14 37 15 23 15 17 7 11 25 9 12 9 10 24 13 15 14 26 27 13 28 29 30 31 17 18 19 20 32 21 33 22 34 22 35 36 38 39 40</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="41">1.4208 1.4099 1.4605 0.9975 1.4141 1.4773 1.2587 1.2567 1.385 1.4732 1.0195 1.4235 1.4316 1.4003 1.4274 1.0905 1.4277 1.4792 1.5646 1.1051 1.1083 1.3976 1.0966 1.0925 1.109 1.1054 1.4836 1.4205 1.4213 1.4087 1.0951 1.4106 1.0947 1.4165 1.0952 1.4156 1.0953 1.096 1.1034 1.0996 1.1033</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="41">-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="66">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="66">8 14 15 7 7 11 6 6 9 1 1 9 7 7 8 8 8 13 6 6 6 14 14 26 7 7 13 10 10 12 2 2 2 11 11 30 3 3 4 17 17 18 1 1 5 16 16 20 16 16 21 18 18 22 19 19 22 20 20 21 3 3 3 38 38 39</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="66">1 2 3 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="66">17 37 23 11 25 25 9 12 12 9 10 10 8 24 24 13 15 15 14 26 27 26 27 27 13 28 28 12 29 29 11 30 31 30 31 31 4 10 10 18 19 19 5 16 16 20 32 32 21 33 33 22 34 34 22 35 35 21 36 36 38 39 40 39 40 40</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="66">122.4735 113.3804 114.9582 125.2789 117.0698 117.4694 120.9239 120.6626 118.4103 119.6951 117.617 122.6569 119.9664 120.1202 119.906 116.1774 123.0423 120.7801 116.1172 106.2925 111.0539 109.3708 106.8384 106.816 120.3064 119.7882 119.9046 122.3044 117.6342 120.0539 112.6943 112.5945 105.2856 109.6519 108.1016 108.2391 120.7992 110.8439 128.3567 118.2609 121.2016 120.5212 124.2272 110.3291 125.4431 119.7665 118.9828 121.2507 119.2126 119.119 121.6447 119.9006 119.9929 120.1065 120.3751 119.657 119.9667 120.2175 119.85 119.9316 110.528 104.7693 110.5152 111.0535 108.8665 111.0776</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="66">-DE/DX =   -0.0002|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0002|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="86">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="86">17 17 8 8 37 37 37 23 23 15 15 15 11 11 25 25 7 7 7 25 25 25 6 6 12 12 6 6 9 9 1 1 10 10 1 1 9 9 8 8 15 15 8 8 13 13 6 6 6 26 26 26 27 27 27 7 7 28 28 18 18 19 19 17 17 19 19 17 17 18 18 16 16 32 32 16 16 33 33 18 18 34 34 19 19 35</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="86">1 1 1 1 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 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 16 16 16 16 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="86">8 8 17 17 14 14 14 15 15 23 23 23 7 7 7 7 11 11 11 11 11 11 9 9 9 9 12 12 12 12 9 9 9 9 10 10 10 10 13 13 13 13 15 15 15 15 14 14 14 14 14 14 14 14 14 13 13 13 13 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="86">9 10 5 16 11 30 31 4 10 38 39 40 9 12 9 12 14 26 27 14 26 27 8 24 8 24 13 28 13 28 7 24 7 24 13 15 13 15 12 29 12 29 3 4 3 4 2 30 31 2 30 31 2 30 31 10 29 10 29 1 5 1 5 20 32 20 32 21 33 21 33 22 34 22 34 22 35 22 35 21 36 21 36 20 36 20</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="86">-47.4045 134.5678 8.4952 -171.2454 100.1722 -24.4986 -142.2198 0.217 -179.618 60.7484 -179.554 -59.8344 4.1331 -175.2056 179.0881 -0.2505 64.3329 -173.7868 -57.9714 -110.604 11.2764 127.0917 -174.5496 4.454 4.8036 -176.1927 177.2494 -2.4356 -2.1056 178.2094 177.6572 -1.3486 -4.4186 176.5756 179.1062 -1.0513 1.1412 -179.0163 1.6682 -179.3313 -178.1782 0.8224 -178.5983 1.5825 1.2372 -178.582 -105.3765 20.8902 138.6896 134.3876 -99.3456 18.4538 19.1229 145.3897 -96.8109 -1.1601 179.8628 178.5245 -0.4525 -165.9146 14.3486 15.5503 -164.1865 -179.466 0.6132 -0.9205 179.1587 179.1266 0.8675 0.6244 -177.6347 0.4906 -179.5557 -179.5905 0.3632 0.0963 -179.5127 178.3098 -1.2992 0.225 179.8828 -179.7287 -0.0709 -0.522 179.8206 179.0858</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="86">-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</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="-0.493526"
                                 y3="-0.113299"
                                 z3="0.140078">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="3.029002"
                                 y3="-3.180268"
                                 z3="-1.018726">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-0.160162"
                                 y3="3.954253"
                                 z3="0.58688">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-1.605309"
                                 y3="2.253808"
                                 z3="0.284804">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="0.100339"
                                 y3="-2.177369"
                                 z3="-0.635811">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="4.359918"
                                 y3="-0.40744"
                                 z3="0.616814">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="3.169108"
                                 y3="0.292818"
                                 z3="0.561001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.77254"
                                 y3="0.413154"
                                 z3="0.314439">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.928501"
                                 y3="-0.355581"
                                 z3="0.360087">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.778904"
                                 y3="1.820228"
                                 z3="0.475603">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="4.455451"
                                 y3="-1.871663"
                                 z3="0.44762">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.206639"
                                 y3="1.712247"
                                 z3="0.720305">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.033643"
                                 y3="2.439672"
                                 z3="0.682419">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="4.174832"
                                 y3="-2.332854"
                                 z3="-0.999783">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-0.452753"
                                 y3="2.602264"
                                 z3="0.430525">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.238489"
                                 y3="-1.576261"
                                 z3="-0.377727">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-0.774777"
                                 y3="-1.405794"
                                 z3="-0.332725">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-2.743304"
                                 y3="-2.855571"
                                 z3="-0.678701">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-3.111457"
                                 y3="-0.503983"
                                 z3="-0.137317">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-4.12163"
                                 y3="-3.055164"
                                 z3="-0.732924">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-4.491887"
                                 y3="-0.715802"
                                 z3="-0.19529">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-4.995033"
                                 y3="-1.985575"
                                 z3="-0.490897">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-1.293015"
                                 y3="4.85972"
                                 z3="0.567002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="1.875047"
                                 y3="-1.440887"
                                 z3="0.244925">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="5.235261"
                                 y3="0.100517"
                                 z3="0.681214">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="5.468559"
                                 y3="-2.195656"
                                 z3="0.771186">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="3.737334"
                                 y3="-2.388586"
                                 z3="1.133117">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.153873"
                                 y3="2.218352"
                                 z3="0.877537">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="2.05761"
                                 y3="3.528995"
                                 z3="0.810688">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="4.038792"
                                 y3="-1.487231"
                                 z3="-1.696574">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="4.977332"
                                 y3="-2.995282"
                                 z3="-1.377334">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-2.05157"
                                 y3="-3.680225"
                                 z3="-0.868532">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-2.702183"
                                 y3="0.495794"
                                 z3="0.091965">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-4.520217"
                                 y3="-4.041797"
                                 z3="-0.964375">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-5.17216"
                                 y3="0.115005"
                                 z3="-0.009494">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-6.072594"
                                 y3="-2.147267"
                                 z3="-0.534985">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="2.189188"
                                 y3="-2.650265"
                                 z3="-0.919023">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-1.954945"
                                 y3="4.634796"
                                 z3="1.409072">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-0.817166"
                                 y3="5.839984"
                                 z3="0.668369">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-1.829497"
                                 y3="4.759212"
                                 z3="-0.381934">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a17" order="S"/>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a37" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a25" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a28" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                           <bond atomRefs2="a14 a31" order="S"/>
                           <bond atomRefs2="a14 a30" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a19" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a32" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a33" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a34" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a21 a35" order="S"/>
                           <bond atomRefs2="a22 a36" order="S"/>
                           <bond atomRefs2="a23 a40" order="S"/>
                           <bond atomRefs2="a23 a38" order="S"/>
                           <bond atomRefs2="a23 a39" order="S"/>
                        </bondArray>
                        <formula concise="C17H17NO5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">298.1855999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C17H17NO5/c1-22-17(21)14-8-7-13(18-9-10-19)11-15(14)23-16(20)12-5-3-2-4-6-12/h2-8,11,18-19H,9-10H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:23,22,20,21,18,19,12,13,11,14,9,16,7,10,8,17,15,6,2,5,4,3,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.1,21.1/rA:40OOOO1O1NC3C3C3C3CC3C3CC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s1;s7s8;s8;s6;s7;s10s12;s2s11;s3s4s10;;s1s5s16;s16;s16;s18;s19;s20s21;s3;s9;s6;s11;s11;s12;s13;s14;s14;s18;s19;s20;s21;s22;s2;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2856731 0.1949073 0.1177326</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                            delimiter="|"
                            dictRef="cc:occupation"
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                  </module>
                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <module cmlx:templateRef="l601.grossorbpop">
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                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-94.6198 -129.2814 -138.1898</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">6.8874 5.0484 -1.6727</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">26.0772 -8.5844 -17.4928 6.8874 5.0484 -1.6727</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">47.6356 140.6896 -8.5883 -80.5640 -8.1953 8.5649 -13.1936 21.3225 17.1045 -19.5240</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-5342.4242 -4053.4580 -444.1349 -37.5675 -83.8595 13.2408 -400.0891 -241.0774 -438.9462 -1727.6343 -1276.9738 -822.1474 -100.7308 13.9798 -59.3664</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-0.485815"
                                 y3="-0.16661"
                                 z3="0.459725">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="2.608506"
                                 y3="-3.131153"
                                 z3="-0.745027">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-0.082046"
                                 y3="4.100772"
                                 z3="0.494909">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
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                                 x3="-1.608615"
                                 y3="2.348063"
                                 z3="0.427725">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
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                                 x3="0.126828"
                                 y3="-1.829111"
                                 z3="-1.096359">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="4.384509"
                                 y3="-0.440092"
                                 z3="0.605493">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="3.222348"
                                 y3="0.31277"
                                 z3="0.634849">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
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                                 x3="0.784327"
                                 y3="0.466266"
                                 z3="0.529758">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.944213"
                                 y3="-0.31364"
                                 z3="0.614731">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.812214"
                                 y3="1.893227"
                                 z3="0.553043">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           <atom elementType="C"
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                                 x3="4.445769"
                                 y3="-1.905334"
                                 z3="0.465849">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.279545"
                                 y3="1.742704"
                                 z3="0.672039">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.103028"
                                 y3="2.496577"
                                 z3="0.643615">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.91408"
                                 y3="-2.491402"
                                 z3="-0.88391">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-0.409053"
                                 y3="2.724994"
                                 z3="0.485092">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.200038"
                                 y3="-1.553372"
                                 z3="-0.423813">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
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                                 y3="-2.781462"
                                 z3="-1.002033">
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                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-3.154032"
                                 y3="-0.641919"
                                 z3="0.104579">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-3.988818"
                                 y3="-3.107781"
                                 z3="-1.0349">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-4.523654"
                                 y3="-0.976463"
                                 z3="0.060616">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-4.942396"
                                 y3="-2.206399"
                                 z3="-0.50133">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-1.239506"
                                 y3="5.017022"
                                 z3="0.438781">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="1.86704"
                                 y3="-1.400891"
                                 z3="0.649007">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="5.26759"
                                 y3="0.069447"
                                 z3="0.607701">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="5.507183"
                                 y3="-2.184857"
                                 z3="0.593983">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="3.881917"
                                 y3="-2.406607"
                                 z3="1.277776">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.251688"
                                 y3="2.248027"
                                 z3="0.717836">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="2.151395"
                                 y3="3.58759"
                                 z3="0.674445">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="3.920743"
                                 y3="-1.701182"
                                 z3="-1.661981">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="4.600764"
                                 y3="-3.296732"
                                 z3="-1.202833">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-1.863398"
                                 y3="-3.458845"
                                 z3="-1.414121">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-2.809258"
                                 y3="0.314892"
                                 z3="0.50943">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-4.315183"
                                 y3="-4.056876"
                                 z3="-1.473235">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-5.265672"
                                 y3="-0.275953"
                                 z3="0.458452">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-6.008264"
                                 y3="-2.46027"
                                 z3="-0.529074">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="1.85159"
                                 y3="-2.555689"
                                 z3="-1.046711">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-1.896646"
                                 y3="4.864246"
                                 z3="1.311945">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-0.79987"
                                 y3="6.024833"
                                 z3="0.446804">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-1.823598"
                                 y3="4.846225"
                                 z3="-0.481565">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a17" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a37" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a25" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a28" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                           <bond atomRefs2="a14 a30" order="S"/>
                           <bond atomRefs2="a14 a31" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a19" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a32" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a33" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a34" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a21 a35" order="S"/>
                           <bond atomRefs2="a22 a36" order="S"/>
                           <bond atomRefs2="a23 a38" order="S"/>
                           <bond atomRefs2="a23 a40" order="S"/>
                           <bond atomRefs2="a23 a39" order="S"/>
                        </bondArray>
                        <formula concise="C17H17NO5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">298.1855999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C17H17NO5/c1-22-17(21)14-8-7-13(18-9-10-19)11-15(14)23-16(20)12-5-3-2-4-6-12/h2-8,11,18-19H,9-10H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:23,22,20,21,18,19,12,13,11,14,9,16,7,10,8,17,15,6,2,5,4,3,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.1,21.1/rA:40OOOO1O1NC3C3C3C3CC3C3CC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s1;s7s8;s8;s6;s7;s10s12;s2s11;s3s4s10;;s1s5s16;s16;s16;s18;s19;s20s21;s3;s9;s6;s11;s11;s12;s13;s14;s14;s18;s19;s20;s21;s22;s2;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="820">0.000000 4.451378 0.000000 4.286586 7.815194 0.000000 2.754140 7.012936 2.325277 0.000000 2.358100 2.824442 6.143230 4.773194 0.000000 4.880174 3.495698 6.370384 6.612333 4.790984 0.000000 3.743119 3.760514 5.028674 5.246286 4.143305 1.385021 0.000000 1.420809 4.230145 3.736503 3.045939 2.888826 3.713291 2.445107 0.000000 2.439401 3.198219 4.858716 4.443222 2.920166 2.443587 1.423524 1.400289 0.000000 2.436497 5.491452 2.382506 2.466373 4.128690 4.267132 2.883276 1.427424 2.481026 0.000000 5.229122 2.518807 7.521653 7.399217 4.593425 1.473156 2.538761 4.362880 2.968743 5.257318 0.000000 4.227114 5.119849 4.110007 4.931558 5.081803 2.447441 1.431561 2.806359 2.452539 2.474781 3.835463 0.000000 3.718667 5.818521 2.714794 3.720881 5.064035 3.718956 2.453970 2.423654 2.814849 1.427737 4.989675 1.397614 0.000000 5.154521 1.460511 7.831152 7.459288 3.850590 2.578275 3.263205 4.532285 3.296809 5.559801 1.564615 4.555356 5.522063 0.000000 2.892734 6.701740 1.414142 1.258696 4.850570 5.745477 4.362147 2.554996 3.845512 1.479171 6.708920 3.821728 2.527421 6.911906 0.000000 2.375355 5.070964 6.107314 4.036842 2.437757 6.756858 5.831425 3.727556 4.448632 4.680487 6.714323 6.487746 6.004820 6.202744 4.726325 0.000000 1.409950 3.869527 5.457326 3.783045 1.256724 5.296321 4.392683 2.481492 3.030096 3.631662 5.312836 5.129604 4.818278 4.852374 4.078870 1.483563 0.000000 3.677487 5.245313 7.486069 5.420033 2.907658 7.557303 6.809767 4.947278 5.433726 6.003583 7.268476 7.619800 7.270608 6.540406 6.116836 1.420537 2.492907 0.000000 2.733392 6.334427 5.664148 3.381232 3.689949 7.557860 6.469222 4.113335 5.134211 4.728551 7.712568 6.884719 6.146332 7.372646 4.360711 1.421284 2.530947 2.467526 0.000000 4.812008 6.603731 8.340649 6.129509 4.310142 8.939802 8.154088 6.164810 6.762349 7.112072 8.651034 8.903368 8.446113 7.928337 7.010446 2.447315 3.790018 1.408705 2.841788 0.000000 4.137547 7.493961 6.759793 4.436744 4.867503 8.940914 7.873525 5.520527 6.525311 6.078577 9.026492 8.285990 7.504319 8.624530 5.550757 2.442679 3.812452 2.831188 1.410573 2.455346 0.000000 4.994545 7.611221 8.024705 5.720171 5.117953 9.556990 8.619753 6.403252 7.228659 7.143821 9.442654 9.196332 8.547916 8.869316 6.770735 2.820102 4.303212 2.445484 2.452136 1.416509 1.415581 0.000000 5.238181 9.088530 1.477288 2.694384 7.147941 7.838204 6.486646 4.981322 6.211521 3.739079 8.957796 5.585463 4.191317 9.202468 2.438277 6.696027 6.332337 8.049523 5.983370 8.703039 6.844742 8.171475 0.000000 2.663682 2.342415 5.838749 5.117011 2.501602 2.694936 2.184879 2.161657 1.090526 3.460215 2.633980 3.446432 3.904610 2.780184 4.714912 4.208957 2.831174 4.975427 5.107211 6.327724 6.431742 6.952736 7.133333 0.000000 5.760146 4.375436 6.699471 7.246149 5.738970 1.019542 2.059845 4.501465 3.345391 4.814513 2.143659 2.599279 3.988321 3.258043 6.268272 7.711228 6.243174 8.538995 8.466575 9.923407 9.862134 10.519184 8.176145 3.705043 0.000000 6.325137 3.330277 8.411803 8.438577 5.650843 2.074786 3.385304 5.416451 4.024504 6.218937 1.105057 4.515994 5.788485 2.194564 7.688975 7.799740 6.409168 8.302721 8.811176 9.678795 10.117429 10.506849 9.869598 3.724012 2.267043 0.000000 4.976331 2.497654 7.659756 7.312688 4.480035 2.138164 2.871131 4.290453 2.928282 5.332624 1.108345 4.236336 5.254314 2.163588 6.736029 6.372879 5.069403 6.899106 7.348135 8.233382 8.612805 9.004099 9.057768 2.338064 2.915465 1.777143 0.000000 5.323629 5.811677 4.718433 5.868332 6.076909 2.693742 2.193547 3.902901 3.449233 3.461650 4.165522 1.096590 2.164261 5.014156 4.690861 7.574878 6.201853 8.686636 7.973240 9.983121 9.372081 10.288802 6.156169 4.359575 2.406325 4.608912 4.702752 0.000000 4.592930 6.882250 2.298662 3.966734 6.047749 4.605841 3.445716 3.410642 3.907184 2.163102 5.956499 2.162483 1.092520 6.518411 2.708473 6.824268 5.735840 8.132060 6.808895 9.244030 8.109479 9.234426 3.687415 4.996645 4.700261 6.677495 6.268103 2.491494 0.000000 5.125846 2.146530 7.371375 7.164988 3.837979 2.635691 3.133558 4.397574 3.318940 5.243001 2.201135 4.209410 5.122601 1.109003 6.553479 6.246509 4.856133 6.660966 7.368529 8.058096 8.648722 8.953077 8.727866 3.106209 3.178141 2.800019 3.023460 4.622695 6.046535 0.000000 6.199601 2.050877 8.918190 8.548615 4.709708 3.387802 4.278506 5.632692 4.388581 6.661223 2.178190 5.536847 6.573468 1.105352 8.013023 7.063788 5.787008 7.240737 8.300255 8.593302 9.499208 9.630828 10.291850 3.807463 3.879929 2.299219 2.731756 5.878365 7.544367 1.794165 0.000000 4.030861 4.533541 7.997839 6.097335 2.591912 7.226898 6.654935 5.118164 5.339144 6.298675 6.764116 7.606447 7.445392 5.881864 6.630384 2.173675 2.676475 1.095140 3.450690 2.187342 3.926071 3.447033 8.698437 4.733691 8.208995 7.744739 6.431342 8.631796 8.374540 6.050380 6.469646 0.000000 2.373332 6.542252 4.665917 2.362626 3.974407 7.233914 6.032909 3.596829 4.796001 3.950709 7.587273 6.256086 5.376644 7.417544 3.401494 2.175431 2.740475 3.450826 1.094651 3.935863 2.192758 3.453813 4.957735 4.983087 8.081174 8.684416 7.264209 7.323756 5.945239 7.353400 8.419270 4.340022 0.000000 5.790904 7.023156 9.398950 7.208496 4.983617 9.648154 8.963939 7.104632 7.586268 8.111704 9.227321 9.793734 9.413938 8.397546 8.067630 3.441316 4.665581 2.174017 3.936967 1.095186 3.447478 2.182261 9.769914 7.055356 10.638909 10.210618 8.802494 10.860197 10.240461 8.568279 8.952377 2.524359 5.031017 0.000000 4.781109 8.461869 6.784323 4.501164 5.823126 9.652697 8.510241 6.095775 7.211678 6.454069 9.847184 8.783015 7.875211 9.538239 5.709040 3.436321 4.699057 3.926373 2.172138 3.446695 1.095253 2.179979 6.650262 7.223391 10.539981 10.941512 9.428116 9.849767 8.365794 9.535079 10.451390 5.021235 2.526988 4.350887 0.000000 6.061027 8.645545 8.900330 6.587294 6.193507 10.647915 9.708175 7.471615 8.316141 8.163506 10.515923 10.265041 9.578026 9.928736 7.698484 3.916136 5.399213 3.437319 3.443045 2.180205 2.180249 1.096036 8.921193 8.033092 11.611917 11.573358 10.054017 11.357352 10.227664 10.022219 10.663259 4.354351 4.360465 2.511397 2.509559 0.000000 3.666129 0.997545 7.100987 6.180110 1.872213 3.690692 3.596481 3.571626 2.792087 4.840699 3.072550 4.844517 5.333462 2.069904 5.944959 4.219992 2.983639 4.476334 5.481262 5.866456 6.660620 6.824785 8.313093 2.051647 4.614919 4.024022 3.089934 5.652414 6.386873 2.321667 2.851575 3.840809 5.690809 6.361177 7.623525 7.877458 0.000000 5.293982 9.404996 2.131481 2.682533 7.395634 8.251544 6.883203 5.209767 6.484505 4.091553 9.315005 6.078360 4.695733 9.627662 2.733682 6.655128 6.445427 8.020779 5.775518 8.569603 6.525403 7.909398 1.103444 7.338717 8.649412 10.248025 9.287532 6.708172 4.292190 9.262348 10.730425 8.758218 4.708876 9.653651 6.204873 8.599028 8.641063 0.000000 6.199417 9.842234 2.054165 3.764714 8.057578 8.288439 6.988652 5.780505 6.909011 4.436245 9.508136 5.918530 4.573198 9.824378 3.323123 7.755491 7.314301 9.108159 7.078473 9.786188 7.939386 9.263512 1.099558 7.892698 8.503328 10.353724 9.679815 6.313158 3.834311 9.296368 10.898611 9.722874 6.053510 10.848264 7.722916 10.003833 9.104185 1.816135 0.000000 5.272970 9.129706 2.131246 2.667178 6.981565 8.226022 6.874603 5.196932 6.482475 4.091225 9.262080 6.083151 4.712247 9.323284 2.726718 6.410920 6.178500 7.686670 5.677442 8.261996 6.441115 7.711472 1.103346 7.343397 8.619110 10.214366 9.394241 6.715527 4.326788 8.789731 10.397135 8.357358 4.742001 9.298205 6.242453 8.420128 8.283401 1.795088 1.816317 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2753790 0.1974387 0.1178874</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= 255 255 256 256 256 MxSgAt= 40 MxSgA2= 40.</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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= 14878 NPrTT= 76779 LenC2= 12593 LenP2D= 39254.</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= 264 RedAO= T EigKep= 3.88D-04 NBF= 264</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264</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= 256 256 256 256 256 MxSgAt= 40 MxSgA2= 40.</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">-1087.09552184878</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1087.22769804212</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.132176193333</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1087.35235508980</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.124657047683</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1086.58834649107</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.764008598730</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1087.43209535727</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.843748866201</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1087.49481873561</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.062723378336</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1087.50220939377</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.007390658166</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1087.50264736766</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000437973888</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1087.50265803862</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000010670956</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1087.50266637928</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000008340662</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1087.50261176142</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000054617862</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1087.50261175969</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000001732</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1087.50261215523</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000395541</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1087.50261230399</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000148764</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1087.50261235414</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000050153</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1087.50261235622</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002078</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1087.50261235635</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000126</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1087.50261235632</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000027</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1087.50261235634</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000017</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">-1087.50261236</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">19</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.083530460023e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.303201820534e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.251461808543e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=621353256.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      230886 IEndB=      230886 NGot=   939524096 MDV=   327475521</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   327475521 LenY=   327405384</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=  34980 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">7.73837359e-01 9.10225000e-01 4.00611071e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="40">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="40">8 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012096051 -0.001979760 0.002759133</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.028963307 -0.014603242 -0.004853455</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.019324608 0.008838862 0.002546314</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.064444418 -0.022609708 -0.008090295</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.044457173 -0.056907740 -0.022778277</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001239757 -0.014428942 0.002031897</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013981478 0.006060580 0.002096862</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003198298 0.008031411 0.000094770</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010659054 -0.011309262 0.001350659</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004747602 -0.002608209 0.000400231</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006791738 0.008287851 0.009153343</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002274940 -0.006625079 -0.000583524</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003034389 0.014437584 0.000782658</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007632355 -0.007475921 -0.003395334</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.046376780 0.019226888 0.006085020</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007385724 -0.007542537 -0.002059580</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.040579804 0.045699721 0.017179144</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006426519 -0.007402747 -0.002274218</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003531470 0.019862344 0.005405261</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004040469 -0.009372549 -0.002269631</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003567427 0.008126266 0.001775311</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012022593 -0.003675521 -0.000910773</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002973534 0.003532728 0.000342830</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000208481 0.008087125 0.004917936</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001353571 0.005671461 0.001462676</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003035783 0.004496137 -0.000501200</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004112891 0.002927174 -0.006010506</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006777927 0.002231862 0.001161188</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000649328 -0.003380465 -0.000417707</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005414382 0.005877410 0.001193455</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002483736 0.005820812 0.001029570</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001904264 -0.000636013 -0.000213662</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001441290 -0.006105381 -0.001894405</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001588591 -0.003905545 -0.000825670</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002344761 0.002727335 0.000514342</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003834551 -0.000704917 -0.000177424</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001087587 -0.008376644 -0.004852756</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006554683 0.001742321 0.003010522</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003981925 0.005951698 0.000251595</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005767903 0.002012616 -0.003436297</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.064444418</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.013506081</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">-1087.52402397292</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1087.52412204887</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000098075956</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1087.52412211720</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000068332</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1087.52416736761</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000045250403</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1087.52416446934</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000002898265</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1087.52416819090</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003721556</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1087.52416812656</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000064340</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1087.52416823244</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000105885</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1087.52416823315</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000708</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1087.52416823331</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000162</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1087.52416823333</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000020</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1087.52416823334</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000003</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">-1087.52416823</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">12</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.082366014289e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.271625830937e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.236524488125e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=621353256.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      230886 IEndB=      230886 NGot=   939524096 MDV=   327475521</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   327475521 LenY=   327405384</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=  34980 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <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="264">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264</array>
                     <array dataType="xsd:string" dictRef="x:label" size="264">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="264">-18.818175 -18.795401 -18.773171 -18.747733 -18.737996 -14.032101 -10.043749 -10.021178 -9.982847 -9.966683 -9.943688 -9.943372 -9.941570 -9.927863 -9.923162 -9.918515 -9.917066 -9.916738 -9.914515 -9.912201 -9.911918 -9.909791 -9.907902 -1.022164 -0.994285 -0.950258 -0.915509 -0.907746 -0.872224 -0.789604 -0.781752 -0.715001 -0.707820 -0.686988 -0.681339 -0.669383 -0.646560 -0.612279 -0.590524 -0.568089 -0.552384 -0.548150 -0.530632 -0.518399 -0.488146 -0.468295 -0.467160 -0.461739 -0.449844 -0.436444 -0.424357 -0.419593 -0.412519 -0.408377 -0.401960 -0.401501 -0.394970 -0.388950 -0.382409 -0.378251 -0.377465 -0.372014 -0.361570 -0.356021 -0.341914 -0.337058 -0.330007 -0.326777 -0.323223 -0.317408 -0.305938 -0.296079 -0.289003 -0.267133 -0.260262 -0.246664 -0.244686 -0.237282 -0.233662 -0.226111 -0.215085 -0.211768 -0.181593 -0.094658 -0.070857 -0.043546 -0.041637 -0.002095 0.014390 0.041380 0.048130 0.067047 0.068681 0.097358 0.101447 0.103244 0.105303 0.106910 0.111605 0.117258 0.125426 0.129192 0.131125 0.141064 0.156312 0.157102 0.161261 0.162460 0.172678 0.173122 0.178476 0.194425 0.197748 0.204264 0.207053 0.209560 0.219615 0.222704 0.229257 0.230391 0.236182 0.245728 0.251259 0.259798 0.266044 0.269554 0.273869 0.277823 0.282391 0.286154 0.294986 0.299180 0.304086 0.304340 0.307065 0.318720 0.323611 0.327471 0.331423 0.335753 0.342836 0.349808 0.356842 0.357833 0.364003 0.367315 0.370666 0.376723 0.384926 0.390476 0.392615 0.397309 0.399400 0.402968 0.412093 0.416873 0.421497 0.425383 0.442906 0.444237 0.449595 0.458181 0.459925 0.468907 0.477787 0.487387 0.495769 0.519936 0.528101 0.530321 0.544808 0.555891 0.582062 0.591325 0.597884 0.606495 0.618469 0.626442 0.634322 0.642824 0.659248 0.669481 0.687340 0.698134 0.707176 0.718483 0.721554 0.730762 0.749333 0.762196 0.798793 0.817946 0.825784 0.839323 0.840432 0.850715 0.857975 0.864496 0.887299 0.896066 0.915244 0.922145 0.932364 0.941839 0.946550 0.957330 0.962900 0.985241 0.987143 1.002806 1.029892 1.038359 1.046604 1.051310 1.060270 1.067429 1.090991 1.096414 1.116649 1.122683 1.129580 1.143481 1.167489 1.173773 1.198652 1.212679 1.246389 1.255766 1.279265 1.291860 1.306503 1.374659 1.416945 1.461802 1.503817 1.524004 1.676482 1.698824 1.705794 1.749422 1.780045 22.255173 22.294808 22.470872 22.479204 22.510476 22.513882 22.549638 22.578934 22.583401 22.590079 22.598907 22.658071 22.680521 22.686935 22.717567 22.772303 22.785130 31.518206 41.512007 41.524341 41.530645 41.552263 41.578146</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="264">29.114515 29.116273 29.116452 29.116772 29.118578 22.046231 15.956829 15.956557 15.955784 15.956483 15.958638 15.960559 15.958593 15.953538 15.953106 15.956212 15.954424 15.954588 15.955818 15.954440 15.955592 15.954031 15.952141 2.495776 2.477955 2.792394 2.823392 2.496700 1.893345 1.556150 1.567129 1.688197 1.643750 1.671432 1.634443 1.660931 1.693376 1.776791 1.619858 1.575722 1.515326 1.570334 1.561748 1.673984 1.276848 1.491757 1.530384 1.441989 1.642575 1.560042 1.674440 1.452790 1.364115 1.610354 1.301848 1.690941 1.696847 1.509151 1.486360 1.342108 1.354740 1.282647 1.389680 1.549212 1.555558 1.495120 1.376941 1.179799 1.510610 1.718259 1.434205 2.096767 2.129519 1.611164 2.118933 2.297683 2.119217 1.547764 1.190299 1.486115 2.525544 2.127744 1.748051 1.832955 1.966275 1.431971 1.488810 1.894381 1.965719 1.270698 2.061693 2.256021 1.870016 1.321616 1.650594 1.381507 1.545495 1.559847 1.506471 1.566600 1.539469 1.182093 1.366635 1.312769 2.002659 1.546110 1.466133 1.662690 1.913859 1.386746 1.099013 1.644769 1.673279 1.725725 1.775062 1.524503 1.313487 1.425033 1.540759 1.339958 1.423063 1.737319 1.540348 1.314816 1.325397 1.381972 1.273652 1.458908 2.007259 1.476878 1.583069 1.660542 2.061845 1.719571 1.835561 1.552692 1.749490 1.953087 1.448871 1.610640 1.655098 1.687933 1.769798 1.947809 1.812022 1.793812 1.613851 2.056973 1.994481 1.981080 1.718447 1.688847 1.735916 1.869967 2.066472 2.184071 2.127654 2.146044 1.685192 2.068012 2.351145 2.051021 2.165387 1.664813 1.821249 1.739991 1.815570 2.508198 2.812712 1.954286 2.304337 2.163243 2.072948 2.171414 2.469506 2.345292 3.260427 2.744602 2.111828 2.572532 2.317831 2.137786 2.405117 2.455792 2.606632 2.662768 2.682976 2.625056 2.386021 2.466246 2.502432 2.697096 2.768007 2.680973 2.789694 2.605063 2.613213 2.766973 2.728561 2.911204 2.826249 2.789455 2.830047 2.850537 2.873529 2.862419 2.929747 2.942983 2.931535 3.008517 2.877485 2.895925 2.847231 2.637251 2.628995 2.819014 2.756032 2.826069 2.608070 2.628999 2.881194 2.939193 2.951016 2.881586 2.630498 2.747805 3.052579 2.927511 2.885770 2.748337 2.980797 3.002927 2.933282 3.042470 3.127306 3.711254 5.063499 5.083851 5.023435 5.401796 5.370831 57.410234 57.409539 57.407265 57.407925 57.402853 57.395514 57.405573 57.403485 57.400456 57.402682 57.381638 57.391181 57.396912 57.396740 57.400303 57.381211 57.384315 80.070812 105.848933 105.848292 105.847153 105.840849 105.841059</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.082366014289D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT8652.800S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Sun Feb  4 03:02:04 2018</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="40">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="40">O O O O O N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="40">-0.285910 -0.454269 -0.299754 -0.235552 -0.215221 -0.410662 0.529594 0.263058 -0.446617 0.040139 -0.424335 -0.472477 -0.280411 -0.323710 0.185604 0.198473 0.167463 -0.343967 -0.339188 -0.233374 -0.240502 -0.221374 -0.501885 0.241151 0.298273 0.220231 0.249971 0.229685 0.277545 0.216393 0.221311 0.264359 0.351431 0.236248 0.238625 0.234145 0.366560 0.235077 0.227271 0.236603</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="78">-14.03210 -10.04375 -10.02118 -9.98285 -9.96668 -9.94369 -9.94337 -9.94157 -9.92786 -9.92316 -9.91852 -9.91707 -9.91674 -9.91451 -9.91220 -9.91192 -9.90979 -9.90790 -1.02216 -0.99429 -0.95026 -0.91551 -0.90775 -0.87222 -0.78960 -0.78175 -0.71500 -0.70782 -0.68699 -0.68134 -0.66938 -0.64656 -0.61228 -0.59052 -0.56809 -0.55238 -0.54815 -0.53063 -0.51840 -0.48815 -0.46829 -0.46716 -0.46174 -0.44984 -0.43644 -0.42436 -0.41959 -0.41252 -0.40838 -0.40196 -0.40150 -0.39497 -0.38895 -0.38241 -0.37825 -0.37747 -0.37201 -0.36157 -0.35602 -0.34191 -0.33706 -0.33001 -0.32678 -0.32322 -0.31741 -0.30594 -0.29608 -0.28900 -0.26713 -0.26026 -0.24666 -0.24469 -0.23728 -0.23366 -0.22611 -0.21509 -0.21177 -0.18159</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="181">-0.09466 -0.07086 -0.04355 -0.04164 -0.00210 0.01439 0.04138 0.04813 0.06705 0.06868 0.09736 0.10145 0.10324 0.10530 0.10691 0.11160 0.11726 0.12543 0.12919 0.13113 0.14106 0.15631 0.15710 0.16126 0.16246 0.17268 0.17312 0.17848 0.19442 0.19775 0.20426 0.20705 0.20956 0.21962 0.22270 0.22926 0.23039 0.23618 0.24573 0.25126 0.25980 0.26604 0.26955 0.27387 0.27782 0.28239 0.28615 0.29499 0.29918 0.30409 0.30434 0.30707 0.31872 0.32361 0.32747 0.33142 0.33575 0.34284 0.34981 0.35684 0.35783 0.36400 0.36732 0.37067 0.37672 0.38493 0.39048 0.39261 0.39731 0.39940 0.40297 0.41209 0.41687 0.42150 0.42538 0.44291 0.44424 0.44959 0.45818 0.45993 0.46891 0.47779 0.48739 0.49577 0.51994 0.52810 0.53032 0.54481 0.55589 0.58206 0.59132 0.59788 0.60650 0.61847 0.62644 0.63432 0.64282 0.65925 0.66948 0.68734 0.69813 0.70718 0.71848 0.72155 0.73076 0.74933 0.76220 0.79879 0.81795 0.82578 0.83932 0.84043 0.85072 0.85797 0.86450 0.88730 0.89607 0.91524 0.92215 0.93236 0.94184 0.94655 0.95733 0.96290 0.98524 0.98714 1.00281 1.02989 1.03836 1.04660 1.05131 1.06027 1.06743 1.09099 1.09641 1.11665 1.12268 1.12958 1.14348 1.16749 1.17377 1.19865 1.21268 1.24639 1.25577 1.27926 1.29186 1.30650 1.37466 1.41695 1.46180 1.50382 1.52400 1.67648 1.69882 1.70579 1.74942 1.78005 22.25517 22.29481 22.47087 22.47920 22.51048 22.51388 22.54964 22.57893 22.58340 22.59008 22.59891 22.65807 22.68052 22.68694 22.71757 22.77230 22.78513 31.51821 41.51201 41.52434 41.53065 41.55226 41.57815</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="264">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264</array>
                        <array dataType="xsd:string"
                               delimiter="|"
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="40">O O O O O N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="40">-0.286427 -0.487342 -0.303022 -0.259528 -0.258867 -0.412134 0.496258 0.288301 -0.515153 0.093783 -0.399559 -0.455311 -0.284445 -0.302881 0.169336 0.217798 0.167396 -0.334223 -0.325533 -0.227077 -0.228741 -0.217725 -0.499517 0.303135 0.297942 0.209148 0.247964 0.222851 0.276942 0.208467 0.214293 0.265638 0.326694 0.233303 0.234399 0.231576 0.386570 0.238193 0.227998 0.239499</array>
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               <property>
                  <module cmlx:templateRef="l716.dipole">
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                            dictRef="x:d"
                            size="3">9.26101875e-01 7.53639592e-01 9.80673159e-02</array>
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                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">2.3539 1.9156 0.2493</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.0451</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-91.5569 -126.1597 -138.0518</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">5.2622 2.8975 0.9934</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">27.0325 -7.5702 -19.4623 5.2622 2.8975 0.9934</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">52.9992 137.1767 -18.5316 -70.8175 -25.4131 -0.0975 -14.5749 10.4254 -4.0365 -17.0196</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-5127.4328 -4128.8156 -512.3758 -101.0100 -189.7710 -141.1090 -369.0945 -287.8268 -448.8904 -1676.2331 -1243.4888 -837.1937 -73.1561 -10.3438 -85.6823</array>
                  </list>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:zmat">0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-1087.5241682</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">4.294E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">3.102E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">20.0980372,-5.628265,-14.4697723,3.9123449,2.1542088,0.7385769</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C17H17N1O5)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.9261019 0.7536396 0.0980673</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-0.48581463"
                        y3="-0.16661025"
                        z3="0.45972498">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000063566 0.000031142 0.000089550</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000018028 -0.000031017 0.000025129</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000016122 0.000021714 0.000011069</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000003331 -0.000027166 0.000016139</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000031518 0.000004589 0.000031647</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000001218 -0.000010189 -0.000008131</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000013997 -0.000012627 -0.000042871</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000011582 0.000128656 -0.000009206</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000032848 0.000002840 0.000024118</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000098948 -0.000116176 0.000017743</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000001351 -0.000019089 0.000056734</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000042280 0.000017231 0.000004869</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000014461 -0.000001415 -0.000001809</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000003153 0.000001662 -0.000056028</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000050973 0.000046742 -0.000039380</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000061846 -0.000024656 0.000028052</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000034895 -0.000067406 -0.000117465</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000023194 0.000011613 0.000001029</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000022640 0.000026857 -0.000004379</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000001490 0.000003157 -0.000003869</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000013236 -0.000022203 -0.000002333</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000000977 0.000016370 0.000006466</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000042869 -0.000038344 0.000001675</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000018137 -0.000016940 -0.000012101</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000004611 -0.000004010 0.000000225</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000012953 0.000000099 -0.000011616</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000009706 0.000011767 -0.000003881</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000013504 -0.000003052 0.000007804</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">-0.000002286 -0.000006520 0.000002571</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">-0.000001515 0.000012718 0.000001852</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">-0.000011867 0.000012147 0.000006200</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">-0.000007239 -0.000001106 -0.000006647</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">-0.000010029 -0.000013651 -0.000003203</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">-0.000001899 -0.000005021 0.000003430</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">0.000001259 0.000008185 -0.000004612</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.35" size="3">-0.000001049 -0.000001969 -0.000005503</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.36" size="3">0.000026866 0.000039585 -0.000009481</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.37" size="3">-0.000010019 0.000006225 0.000010584</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.38" size="3">-0.000011410 0.000014235 0.000001638</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.39" size="3">-0.000009589 0.000005020 -0.000006010</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="2.60850641"
                        y3="-3.13115311"
                        z3="-0.74502695"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-0.08204616"
                        y3="4.10077226"
                        z3="0.49490939"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-1.60861502"
                        y3="2.34806334"
                        z3="0.4277246"/>
                  <atom elementType="O"
                        id="a5"
                        x3="0.12682816"
                        y3="-1.82911089"
                        z3="-1.09635925"/>
                  <atom elementType="N"
                        id="a6"
                        x3="4.38450908"
                        y3="-0.44009164"
                        z3="0.6054932"/>
                  <atom elementType="C"
                        id="a7"
                        x3="3.2223475"
                        y3="0.31276995"
                        z3="0.63484918"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.78432731"
                        y3="0.46626556"
                        z3="0.52975828"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.94421313"
                        y3="-0.31364005"
                        z3="0.6147312"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.81221439"
                        y3="1.89322736"
                        z3="0.5530427"/>
                  <atom elementType="C"
                        id="a11"
                        x3="4.445769"
                        y3="-1.90533412"
                        z3="0.4658492"/>
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                        id="a12"
                        x3="3.27954541"
                        y3="1.74270392"
                        z3="0.67203928"/>
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                        id="a13"
                        x3="2.10302788"
                        y3="2.49657707"
                        z3="0.6436146"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.91408008"
                        y3="-2.49140237"
                        z3="-0.88391"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-0.40905331"
                        y3="2.72499374"
                        z3="0.48509248"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-2.20003848"
                        y3="-1.55337194"
                        z3="-0.42381258"/>
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                        id="a17"
                        x3="-0.75039224"
                        y3="-1.23801854"
                        z3="-0.41779463"/>
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                        x3="-2.61882331"
                        y3="-2.78146238"
                        z3="-1.00203274"/>
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                        id="a19"
                        x3="-3.15403203"
                        y3="-0.6419186"
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                        x3="-3.98881822"
                        y3="-3.10778126"
                        z3="-1.03489995"/>
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                        id="a21"
                        x3="-4.52365367"
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                        id="a22"
                        x3="-4.94239594"
                        y3="-2.20639851"
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                        id="a23"
                        x3="-1.23950649"
                        y3="5.01702243"
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                        id="a24"
                        x3="1.86703997"
                        y3="-1.40089147"
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                        id="a25"
                        x3="5.26759003"
                        y3="0.06944721"
                        z3="0.607701"/>
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                        id="a26"
                        x3="5.50718261"
                        y3="-2.18485737"
                        z3="0.59398258"/>
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                        id="a27"
                        x3="3.8819167"
                        y3="-2.40660655"
                        z3="1.27777627"/>
                  <atom elementType="H"
                        id="a28"
                        x3="4.25168784"
                        y3="2.24802716"
                        z3="0.71783606"/>
                  <atom elementType="H"
                        id="a29"
                        x3="2.1513953"
                        y3="3.58759045"
                        z3="0.67444467"/>
                  <atom elementType="H"
                        id="a30"
                        x3="3.92074297"
                        y3="-1.70118151"
                        z3="-1.66198144"/>
                  <atom elementType="H"
                        id="a31"
                        x3="4.60076436"
                        y3="-3.29673182"
                        z3="-1.20283328"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-1.86339786"
                        y3="-3.45884505"
                        z3="-1.41412059"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-2.80925775"
                        y3="0.31489235"
                        z3="0.50943043"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-4.31518307"
                        y3="-4.05687631"
                        z3="-1.47323483"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-5.26567249"
                        y3="-0.27595321"
                        z3="0.45845157"/>
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                        id="a36"
                        x3="-6.00826395"
                        y3="-2.46026972"
                        z3="-0.52907396"/>
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                        id="a37"
                        x3="1.85158969"
                        y3="-2.55568886"
                        z3="-1.04671096"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-1.89664576"
                        y3="4.86424627"
                        z3="1.31194543"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-0.79987011"
                        y3="6.02483305"
                        z3="0.44680449"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-1.82359835"
                        y3="4.84622548"
                        z3="-0.48156539"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a1 a17" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a2 a37" order="S"/>
                  <bond atomRefs2="a3 a23" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a25" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a11 a26" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a28" order="S"/>
                  <bond atomRefs2="a13 a29" order="S"/>
                  <bond atomRefs2="a14 a30" order="S"/>
                  <bond atomRefs2="a14 a31" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a32" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a33" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a34" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a21 a35" order="S"/>
                  <bond atomRefs2="a22 a36" order="S"/>
                  <bond atomRefs2="a23 a38" order="S"/>
                  <bond atomRefs2="a23 a40" order="S"/>
                  <bond atomRefs2="a23 a39" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">298.1855999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C17H17NO5/c1-22-17(21)14-8-7-13(18-9-10-19)11-15(14)23-16(20)12-5-3-2-4-6-12/h2-8,11,18-19H,9-10H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:23,22,20,21,18,19,12,13,11,14,9,16,7,10,8,17,15,6,2,5,4,3,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.1,21.1/rA:40OOOO1O1NC3C3C3C3CC3C3CC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s1;s7s8;s8;s6;s7;s10s12;s2s11;s3s4s10;;s1s5s16;s16;s16;s18;s19;s20s21;s3;s9;s6;s11;s11;s12;s13;s14;s14;s18;s19;s20;s21;s22;s2;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2022</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000249094</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">4-Feb-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">114</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C17H17NO5)]</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="-0.48582"
                        y3="-0.16661"
                        z3="0.45973"/>
                  <atom elementType="O"
                        id="a2"
                        x3="2.60851"
                        y3="-3.13115"
                        z3="-0.74503"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-0.08205"
                        y3="4.10077"
                        z3="0.49491"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-1.60862"
                        y3="2.34806"
                        z3="0.42773"/>
                  <atom elementType="O"
                        id="a5"
                        x3="0.12683"
                        y3="-1.82911"
                        z3="-1.09636"/>
                  <atom elementType="N"
                        id="a6"
                        x3="4.38451"
                        y3="-0.44009"
                        z3="0.60549"/>
                  <atom elementType="C"
                        id="a7"
                        x3="3.22235"
                        y3="0.31277"
                        z3="0.63485"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.78433"
                        y3="0.46627"
                        z3="0.52976"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.94421"
                        y3="-0.31364"
                        z3="0.61473"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.81221"
                        y3="1.89323"
                        z3="0.55304"/>
                  <atom elementType="C"
                        id="a11"
                        x3="4.44577"
                        y3="-1.90533"
                        z3="0.46585"/>
                  <atom elementType="C"
                        id="a12"
                        x3="3.27955"
                        y3="1.7427"
                        z3="0.67204"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.10303"
                        y3="2.49658"
                        z3="0.64362"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.91408"
                        y3="-2.4914"
                        z3="-0.88391"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-0.40905"
                        y3="2.72499"
                        z3="0.48509"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-2.20004"
                        y3="-1.55337"
                        z3="-0.42381"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-0.75039"
                        y3="-1.23802"
                        z3="-0.4178"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-2.61882"
                        y3="-2.78146"
                        z3="-1.00203"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-3.15403"
                        y3="-0.64192"
                        z3="0.10458"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-3.98882"
                        y3="-3.10778"
                        z3="-1.0349"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-4.52365"
                        y3="-0.97646"
                        z3="0.06062"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-4.9424"
                        y3="-2.2064"
                        z3="-0.50133"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-1.23951"
                        y3="5.01702"
                        z3="0.43878"/>
                  <atom elementType="H"
                        id="a24"
                        x3="1.86704"
                        y3="-1.40089"
                        z3="0.64901"/>
                  <atom elementType="H"
                        id="a25"
                        x3="5.26759"
                        y3="0.06945"
                        z3="0.6077"/>
                  <atom elementType="H"
                        id="a26"
                        x3="5.50718"
                        y3="-2.18486"
                        z3="0.59398"/>
                  <atom elementType="H"
                        id="a27"
                        x3="3.88192"
                        y3="-2.40661"
                        z3="1.27778"/>
                  <atom elementType="H"
                        id="a28"
                        x3="4.25169"
                        y3="2.24803"
                        z3="0.71784"/>
                  <atom elementType="H"
                        id="a29"
                        x3="2.15139"
                        y3="3.58759"
                        z3="0.67445"/>
                  <atom elementType="H"
                        id="a30"
                        x3="3.92074"
                        y3="-1.70118"
                        z3="-1.66198"/>
                  <atom elementType="H"
                        id="a31"
                        x3="4.60076"
                        y3="-3.29673"
                        z3="-1.20283"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-1.8634"
                        y3="-3.45885"
                        z3="-1.41412"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-2.80926"
                        y3="0.31489"
                        z3="0.50943"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-4.31518"
                        y3="-4.05688"
                        z3="-1.47324"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-5.26567"
                        y3="-0.27595"
                        z3="0.45845"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-6.00826"
                        y3="-2.46027"
                        z3="-0.52907"/>
                  <atom elementType="H"
                        id="a37"
                        x3="1.85159"
                        y3="-2.55569"
                        z3="-1.04671"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-1.89665"
                        y3="4.86425"
                        z3="1.31195"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-0.79987"
                        y3="6.02483"
                        z3="0.4468"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-1.8236"
                        y3="4.84623"
                        z3="-0.48157"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a1 a17" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a2 a37" order="S"/>
                  <bond atomRefs2="a3 a23" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a25" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a11 a26" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a28" order="S"/>
                  <bond atomRefs2="a13 a29" order="S"/>
                  <bond atomRefs2="a14 a30" order="S"/>
                  <bond atomRefs2="a14 a31" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a32" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a33" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a34" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a21 a35" order="S"/>
                  <bond atomRefs2="a22 a36" order="S"/>
                  <bond atomRefs2="a23 a38" order="S"/>
                  <bond atomRefs2="a23 a40" order="S"/>
                  <bond atomRefs2="a23 a39" order="S"/>
               </bondArray>
               <formula concise="C17H17NO5"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">298.1855999999998</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/C17H17NO5/c1-22-17(21)14-8-7-13(18-9-10-19)11-15(14)23-16(20)12-5-3-2-4-6-12/h2-8,11,18-19H,9-10H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:23,22,20,21,18,19,12,13,11,14,9,16,7,10,8,17,15,6,2,5,4,3,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.1,21.1/rA:40OOOO1O1NC3C3C3C3CC3C3CC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s1;s7s8;s8;s6;s7;s10s12;s2s11;s3s4s10;;s1s5s16;s16;s16;s18;s19;s20s21;s3;s9;s6;s11;s11;s12;s13;s14;s14;s18;s19;s20;s21;s22;s2;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10465.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=000249094-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">000249094</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="40">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="40">16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="40">15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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="40">0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="40">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000162 0.000040 0.027711 0.007204</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">-3.576912e-06</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">1865.2112268065</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">264</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">620</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">264</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">83</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">83</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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="-0.485815"
                                 y3="-0.16661"
                                 z3="0.459725">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="2.608506"
                                 y3="-3.131153"
                                 z3="-0.745027">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-0.082046"
                                 y3="4.100772"
                                 z3="0.494909">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-1.608615"
                                 y3="2.348063"
                                 z3="0.427725">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="0.126828"
                                 y3="-1.829111"
                                 z3="-1.096359">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="4.384509"
                                 y3="-0.440092"
                                 z3="0.605493">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="3.222348"
                                 y3="0.31277"
                                 z3="0.634849">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.784327"
                                 y3="0.466266"
                                 z3="0.529758">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.944213"
                                 y3="-0.31364"
                                 z3="0.614731">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.812214"
                                 y3="1.893227"
                                 z3="0.553043">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="4.445769"
                                 y3="-1.905334"
                                 z3="0.465849">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.279545"
                                 y3="1.742704"
                                 z3="0.672039">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.103028"
                                 y3="2.496577"
                                 z3="0.643615">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.91408"
                                 y3="-2.491402"
                                 z3="-0.88391">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-0.409053"
                                 y3="2.724994"
                                 z3="0.485092">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.200038"
                                 y3="-1.553372"
                                 z3="-0.423813">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-0.750392"
                                 y3="-1.238019"
                                 z3="-0.417795">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-2.618823"
                                 y3="-2.781462"
                                 z3="-1.002033">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-3.154032"
                                 y3="-0.641919"
                                 z3="0.104579">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-3.988818"
                                 y3="-3.107781"
                                 z3="-1.0349">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-4.523654"
                                 y3="-0.976463"
                                 z3="0.060616">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-4.942396"
                                 y3="-2.206399"
                                 z3="-0.50133">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-1.239506"
                                 y3="5.017022"
                                 z3="0.438781">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="1.86704"
                                 y3="-1.400891"
                                 z3="0.649007">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="5.26759"
                                 y3="0.069447"
                                 z3="0.607701">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="5.507183"
                                 y3="-2.184857"
                                 z3="0.593983">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="3.881917"
                                 y3="-2.406607"
                                 z3="1.277776">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.251688"
                                 y3="2.248027"
                                 z3="0.717836">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="2.151395"
                                 y3="3.58759"
                                 z3="0.674445">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="3.920743"
                                 y3="-1.701182"
                                 z3="-1.661981">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="4.600764"
                                 y3="-3.296732"
                                 z3="-1.202833">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-1.863398"
                                 y3="-3.458845"
                                 z3="-1.414121">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-2.809258"
                                 y3="0.314892"
                                 z3="0.50943">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-4.315183"
                                 y3="-4.056876"
                                 z3="-1.473235">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-5.265672"
                                 y3="-0.275953"
                                 z3="0.458452">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-6.008264"
                                 y3="-2.46027"
                                 z3="-0.529074">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="1.85159"
                                 y3="-2.555689"
                                 z3="-1.046711">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-1.896646"
                                 y3="4.864246"
                                 z3="1.311945">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-0.79987"
                                 y3="6.024833"
                                 z3="0.446804">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-1.823598"
                                 y3="4.846225"
                                 z3="-0.481565">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a17" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a37" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a25" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a28" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                           <bond atomRefs2="a14 a30" order="S"/>
                           <bond atomRefs2="a14 a31" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a19" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a32" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a33" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a34" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a21 a35" order="S"/>
                           <bond atomRefs2="a22 a36" order="S"/>
                           <bond atomRefs2="a23 a38" order="S"/>
                           <bond atomRefs2="a23 a40" order="S"/>
                           <bond atomRefs2="a23 a39" order="S"/>
                        </bondArray>
                        <formula concise="C17H17NO5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">298.1855999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C17H17NO5/c1-22-17(21)14-8-7-13(18-9-10-19)11-15(14)23-16(20)12-5-3-2-4-6-12/h2-8,11,18-19H,9-10H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:23,22,20,21,18,19,12,13,11,14,9,16,7,10,8,17,15,6,2,5,4,3,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.1,21.1/rA:40OOOO1O1NC3C3C3C3CC3C3CC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s1;s7s8;s8;s6;s7;s10s12;s2s11;s3s4s10;;s1s5s16;s16;s16;s18;s19;s20s21;s3;s9;s6;s11;s11;s12;s13;s14;s14;s18;s19;s20;s21;s22;s2;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="820">0.000000 4.451378 0.000000 4.286586 7.815194 0.000000 2.754139 7.012936 2.325277 0.000000 2.358101 2.824442 6.143230 4.773194 0.000000 4.880174 3.495697 6.370384 6.612333 4.790983 0.000000 3.743120 3.760514 5.028674 5.246286 4.143305 1.385020 0.000000 1.420809 4.230145 3.736502 3.045939 2.888826 3.713291 2.445108 0.000000 2.439402 3.198219 4.858715 4.443222 2.920166 2.443588 1.423525 1.400289 0.000000 2.436497 5.491452 2.382506 2.466373 4.128690 4.267133 2.883276 1.427423 2.481026 0.000000 5.229122 2.518807 7.521653 7.399217 4.593425 1.473156 2.538761 4.362881 2.968744 5.257318 0.000000 4.227114 5.119849 4.110007 4.931557 5.081803 2.447442 1.431561 2.806359 2.452539 2.474781 3.835463 0.000000 3.718668 5.818520 2.714793 3.720881 5.064035 3.718956 2.453970 2.423654 2.814849 1.427738 4.989675 1.397614 0.000000 5.154521 1.460511 7.831151 7.459287 3.850590 2.578274 3.263204 4.532285 3.296809 5.559800 1.564614 4.555356 5.522063 0.000000 2.892734 6.701740 1.414141 1.258697 4.850570 5.745477 4.362147 2.554996 3.845512 1.479171 6.708920 3.821727 2.527421 6.911905 0.000000 2.375354 5.070963 6.107314 4.036842 2.437756 6.756857 5.831425 3.727555 4.448632 4.680487 6.714322 6.487745 6.004820 6.202744 4.726325 0.000000 1.409950 3.869526 5.457326 3.783046 1.256723 5.296321 4.392684 2.481493 3.030096 3.631662 5.312836 5.129604 4.818278 4.852374 4.078871 1.483562 0.000000 3.677487 5.245313 7.486068 5.420033 2.907657 7.557302 6.809767 4.947277 5.433725 6.003582 7.268476 7.619799 7.270607 6.540406 6.116836 1.420537 2.492907 0.000000 2.733392 6.334427 5.664148 3.381232 3.689948 7.557860 6.469222 4.113335 5.134211 4.728551 7.712568 6.884719 6.146332 7.372646 4.360711 1.421284 2.530947 2.467526 0.000000 4.812008 6.603731 8.340649 6.129508 4.310141 8.939802 8.154088 6.164810 6.762349 7.112071 8.651034 8.903367 8.446113 7.928336 7.010446 2.447315 3.790017 1.408705 2.841787 0.000000 4.137547 7.493961 6.759793 4.436744 4.867503 8.940915 7.873526 5.520527 6.525311 6.078577 9.026492 8.285989 7.504319 8.624530 5.550757 2.442680 3.812453 2.831188 1.410573 2.455345 0.000000 4.994545 7.611221 8.024706 5.720172 5.117952 9.556990 8.619754 6.403252 7.228659 7.143821 9.442654 9.196332 8.547917 8.869316 6.770736 2.820103 4.303212 2.445484 2.452136 1.416509 1.415581 0.000000 5.238180 9.088529 1.477287 2.694384 7.147941 7.838203 6.486646 4.981321 6.211520 3.739078 8.957795 5.585462 4.191316 9.202467 2.438276 6.696026 6.332337 8.049523 5.983370 8.703038 6.844742 8.171476 0.000000 2.663682 2.342415 5.838748 5.117011 2.501602 2.694936 2.184879 2.161657 1.090525 3.460214 2.633980 3.446432 3.904610 2.780184 4.714912 4.208957 2.831174 4.975427 5.107211 6.327724 6.431743 6.952736 7.133332 0.000000 5.760147 4.375436 6.699471 7.246149 5.738970 1.019543 2.059844 4.501465 3.345391 4.814513 2.143658 2.599279 3.988321 3.258042 6.268272 7.711228 6.243174 8.538995 8.466575 9.923407 9.862134 10.519184 8.176144 3.705043 0.000000 6.325138 3.330278 8.411803 8.438577 5.650843 2.074785 3.385304 5.416451 4.024505 6.218937 1.105057 4.515994 5.788485 2.194565 7.688975 7.799740 6.409169 8.302721 8.811176 9.678796 10.117430 10.506849 9.869598 3.724013 2.267042 0.000000 4.976332 2.497654 7.659756 7.312689 4.480035 2.138164 2.871132 4.290454 2.928282 5.332625 1.108345 4.236337 5.254314 2.163588 6.736030 6.372879 5.069403 6.899106 7.348135 8.233382 8.612805 9.004099 9.057768 2.338064 2.915465 1.777143 0.000000 5.323629 5.811677 4.718433 5.868332 6.076909 2.693742 2.193547 3.902901 3.449233 3.461650 4.165522 1.096590 2.164261 5.014156 4.690861 7.574877 6.201853 8.686635 7.973240 9.983121 9.372081 10.288803 6.156169 4.359574 2.406324 4.608912 4.702752 0.000000 4.592929 6.882250 2.298662 3.966733 6.047749 4.605841 3.445715 3.410641 3.907184 2.163102 5.956499 2.162483 1.092520 6.518410 2.708472 6.824268 5.735840 8.132059 6.808895 9.244029 8.109479 9.234426 3.687414 4.996644 4.700261 6.677494 6.268103 2.491494 0.000000 5.125846 2.146529 7.371375 7.164988 3.837979 2.635691 3.133558 4.397574 3.318940 5.243001 2.201134 4.209410 5.122601 1.109002 6.553479 6.246508 4.856132 6.660965 7.368529 8.058096 8.648722 8.953077 8.727865 3.106209 3.178141 2.800019 3.023459 4.622695 6.046535 0.000000 6.199601 2.050877 8.918189 8.548615 4.709708 3.387802 4.278506 5.632692 4.388581 6.661223 2.178190 5.536847 6.573468 1.105352 8.013023 7.063787 5.787007 7.240736 8.300254 8.593301 9.499208 9.630827 10.291849 3.807463 3.879929 2.299219 2.731755 5.878365 7.544367 1.794164 0.000000 4.030862 4.533541 7.997838 6.097335 2.591911 7.226898 6.654936 5.118165 5.339144 6.298675 6.764116 7.606447 7.445392 5.881864 6.630384 2.173675 2.676475 1.095140 3.450689 2.187342 3.926071 3.447033 8.698437 4.733692 8.208995 7.744740 6.431342 8.631796 8.374540 6.050380 6.469646 0.000000 2.373331 6.542252 4.665917 2.362626 3.974407 7.233914 6.032910 3.596829 4.796001 3.950709 7.587274 6.256086 5.376645 7.417544 3.401495 2.175431 2.740476 3.450825 1.094651 3.935862 2.192757 3.453813 4.957735 4.983087 8.081174 8.684416 7.264209 7.323756 5.945238 7.353400 8.419269 4.340022 0.000000 5.790903 7.023156 9.398950 7.208495 4.983617 9.648154 8.963939 7.104632 7.586268 8.111703 9.227321 9.793734 9.413938 8.397546 8.067630 3.441316 4.665581 2.174017 3.936966 1.095186 3.447478 2.182260 9.769914 7.055356 10.638909 10.210618 8.802494 10.860197 10.240460 8.568278 8.952377 2.524358 5.031016 0.000000 4.781108 8.461868 6.784322 4.501163 5.823126 9.652697 8.510241 6.095774 7.211677 6.454068 9.847184 8.783014 7.875211 9.538239 5.709040 3.436321 4.699057 3.926373 2.172137 3.446695 1.095253 2.179979 6.650262 7.223391 10.539980 10.941512 9.428116 9.849766 8.365793 9.535079 10.451389 5.021235 2.526988 4.350888 0.000000 6.061027 8.645545 8.900330 6.587294 6.193507 10.647915 9.708175 7.471615 8.316141 8.163506 10.515923 10.265041 9.578026 9.928735 7.698484 3.916137 5.399213 3.437319 3.443045 2.180205 2.180249 1.096036 8.921193 8.033092 11.611917 11.573359 10.054017 11.357353 10.227664 10.022219 10.663259 4.354351 4.360465 2.511397 2.509560 0.000000 3.666130 0.997544 7.100987 6.180110 1.872214 3.690692 3.596481 3.571627 2.792087 4.840699 3.072550 4.844516 5.333462 2.069904 5.944959 4.219992 2.983639 4.476334 5.481262 5.866456 6.660620 6.824785 8.313093 2.051647 4.614919 4.024022 3.089934 5.652414 6.386872 2.321666 2.851574 3.840809 5.690810 6.361177 7.623525 7.877459 0.000000 5.293981 9.404995 2.131482 2.682533 7.395634 8.251544 6.883204 5.209766 6.484505 4.091553 9.315005 6.078360 4.695734 9.627662 2.733682 6.655128 6.445428 8.020778 5.775518 8.569602 6.525402 7.909398 1.103444 7.338717 8.649412 10.248025 9.287533 6.708173 4.292190 9.262348 10.730424 8.758218 4.708876 9.653650 6.204872 8.599028 8.641063 0.000000 6.199416 9.842234 2.054166 3.764714 8.057578 8.288439 6.988652 5.780504 6.909011 4.436245 9.508135 5.918529 4.573198 9.824377 3.323122 7.755491 7.314301 9.108158 7.078473 9.786188 7.939386 9.263512 1.099558 7.892697 8.503328 10.353723 9.679815 6.313158 3.834311 9.296369 10.898611 9.722874 6.053510 10.848264 7.722916 10.003833 9.104185 1.816136 0.000000 5.272969 9.129705 2.131245 2.667178 6.981565 8.226022 6.874603 5.196931 6.482474 4.091224 9.262079 6.083150 4.712247 9.323283 2.726717 6.410919 6.178500 7.686669 5.677442 8.261995 6.441115 7.711472 1.103346 7.343396 8.619110 10.214366 9.394240 6.715526 4.326788 8.789731 10.397134 8.357358 4.742001 9.298205 6.242452 8.420128 8.283401 1.795087 1.816316 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C17H17NO5</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="0.594849"
                                 y3="0.078463"
                                 z3="-0.47798">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.88204"
                                 y3="-3.532814"
                                 z3="0.321063">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-0.457655"
                                 y3="4.151442"
                                 z3="0.345362">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="1.318193"
                                 y3="2.697578"
                                 z3="-0.02821">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="0.39356"
                                 y3="-1.918379"
                                 z3="0.76006">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-4.168166"
                                 y3="-0.97816"
                                 z3="-0.362509">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-3.14274"
                                 y3="-0.048176"
                                 z3="-0.318784">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.757929"
                                 y3="0.490986"
                                 z3="-0.341914">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.787814"
                                 y3="-0.444007"
                                 z3="-0.502953">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.005581"
                                 y3="1.873035"
                                 z3="-0.084724">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.99134"
                                 y3="-2.433452"
                                 z3="-0.507578">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.420995"
                                 y3="1.33436"
                                 z3="-0.07275">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.376129"
                                 y3="2.257218"
                                 z3="0.026805">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.250937"
                                 y3="-3.157607"
                                 z3="0.665206">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="0.075149"
                                 y3="2.871684"
                                 z3="0.06584">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.5767"
                                 y3="-1.137918"
                                 z3="0.006778">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="1.101917"
                                 y3="-1.074831"
                                 z3="0.155072">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.231056"
                                 y3="-2.362628"
                                 z3="0.30649">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="3.325858"
                                 y3="0.001574"
                                 z3="-0.393686">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="4.631705"
                                 y3="-2.454608"
                                 z3="0.187429">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="4.728447"
                                 y3="-0.100457"
                                 z3="-0.503466">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="5.381501"
                                 y3="-1.324001"
                                 z3="-0.220039">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="0.54628"
                                 y3="5.223374"
                                 z3="0.504906">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-1.549032"
                                 y3="-1.478175"
                                 z3="-0.753403">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-5.114921"
                                 y3="-0.63245"
                                 z3="-0.208859">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-5.004895"
                                 y3="-2.859256"
                                 z3="-0.619604">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.436984"
                                 y3="-2.6766"
                                 z3="-1.436015">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-4.458845"
                                 y3="1.668956"
                                 z3="0.043112">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-2.593315"
                                 y3="3.31172"
                                 z3="0.212425">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-3.304533"
                                 y3="-2.534748"
                                 z3="1.581208">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-3.773191"
                                 y3="-4.11125"
                                 z3="0.864252">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="2.630457"
                                 y3="-3.220816"
                                 z3="0.626059">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="2.802173"
                                 y3="0.944336"
                                 z3="-0.581338">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="5.139272"
                                 y3="-3.399082"
                                 z3="0.410535">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="5.313674"
                                 y3="0.775291"
                                 z3="-0.803721">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="6.471422"
                                 y3="-1.395949"
                                 z3="-0.310541">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-1.196802"
                                 y3="-2.903033"
                                 z3="0.680115">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="1.133362"
                                 y3="5.34468"
                                 z3="-0.42149">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-0.04093"
                                 y3="6.127384"
                                 z3="0.721648">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="1.234118"
                                 y3="4.98851"
                                 z3="1.335021">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a17" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a37" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a25" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a28" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                           <bond atomRefs2="a14 a30" order="S"/>
                           <bond atomRefs2="a14 a31" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a19" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a32" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a33" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a34" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a21 a35" order="S"/>
                           <bond atomRefs2="a22 a36" order="S"/>
                           <bond atomRefs2="a23 a38" order="S"/>
                           <bond atomRefs2="a23 a40" order="S"/>
                           <bond atomRefs2="a23 a39" order="S"/>
                        </bondArray>
                        <formula concise="C17H17NO5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">298.1855999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C17H17NO5/c1-22-17(21)14-8-7-13(18-9-10-19)11-15(14)23-16(20)12-5-3-2-4-6-12/h2-8,11,18-19H,9-10H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:23,22,20,21,18,19,12,13,11,14,9,16,7,10,8,17,15,6,2,5,4,3,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.1,21.1/rA:40OOOO1O1NC3C3C3C3CC3C3CC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s1;s7s8;s8;s6;s7;s10s12;s2s11;s3s4s10;;s1s5s16;s16;s16;s18;s19;s20s21;s3;s9;s6;s11;s11;s12;s13;s14;s14;s18;s19;s20;s21;s22;s2;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2753791 0.1974387 0.1178874</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= 14878 NPrTT= 76779 LenC2= 12593 LenP2D= 39254.</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= 264 RedAO= T EigKep= 3.88D-04 NBF= 264</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264</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= 256 256 256 256 256 MxSgAt= 40 MxSgA2= 40.</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">-1087.12020538893</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1087.23595165844</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.115746269504</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1087.32471265191</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.088760993471</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1086.68159609962</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.643116552287</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1087.47285627444</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.791260174824</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1087.52044147803</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.047585203583</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1087.52393861472</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003497136692</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1087.52406536889</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000126754174</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1087.52407810125</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000012732358</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1087.52408308094</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004979687</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1087.52415951047</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000076429533</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1087.52415862259</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000887884</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1087.52415991676</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001294177</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1087.52415991991</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003150</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1087.52415996332</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000043405</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1087.52415996444</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001125</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1087.52415996454</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000096</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1087.52415996453</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000015</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1087.52415996</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.082366056088e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.271626107115e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.236524664256e+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=621353692.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      231322 IEndB=      231322 NGot=   939524096 MDV=   327475085</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   327475085 LenY=   327404948</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=  34980 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=    40.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     41 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=1111111111111111111111111111111111111111</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= 939523428 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=621134288.</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= 34980 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 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">120 vectors produced by pass 0 Test12= 1.50D-14 1.00D-09 XBig12= 7.87D+02 1.52D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 120 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">120 vectors produced by pass 1 Test12= 1.50D-14 1.00D-09 XBig12= 3.06D+02 4.10D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">120 vectors produced by pass 2 Test12= 1.50D-14 1.00D-09 XBig12= 1.05D+00 7.25D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">120 vectors produced by pass 3 Test12= 1.50D-14 1.00D-09 XBig12= 4.34D-04 2.95D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">90 vectors produced by pass 4 Test12= 1.50D-14 1.00D-09 XBig12= 5.53D-08 2.11D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">12 vectors produced by pass 5 Test12= 1.50D-14 1.00D-09 XBig12= 6.34D-12 2.59D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 1.50D-14 1.00D-09 XBig12= 2.16D-15 5.68D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 2.13D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 585 with 123 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 230.00 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">317.673 21.027 268.607 -3.375 -2.760 103.730</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">599.789 77.203 515.238 -18.508 -16.082 173.416</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">PT3889.500S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Sun Feb  4 03:18:27 2018</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="83">-18.81817 -18.79540 -18.77318 -18.74773 -18.73799 -14.03210 -10.04375 -10.02117 -9.98284 -9.96668 -9.94369 -9.94337 -9.94156 -9.92787 -9.92315 -9.91852 -9.91706 -9.91674 -9.91452 -9.91219 -9.91192 -9.90979 -9.90790 -1.02216 -0.99429 -0.95026 -0.91551 -0.90774 -0.87222 -0.78960 -0.78175 -0.71500 -0.70782 -0.68699 -0.68134 -0.66938 -0.64656 -0.61228 -0.59052 -0.56809 -0.55238 -0.54815 -0.53063 -0.51840 -0.48815 -0.46829 -0.46716 -0.46174 -0.44984 -0.43644 -0.42435 -0.41959 -0.41252 -0.40838 -0.40196 -0.40150 -0.39497 -0.38895 -0.38241 -0.37825 -0.37746 -0.37201 -0.36157 -0.35602 -0.34191 -0.33706 -0.33000 -0.32678 -0.32322 -0.31741 -0.30594 -0.29608 -0.28900 -0.26713 -0.26026 -0.24667 -0.24469 -0.23728 -0.23366 -0.22611 -0.21509 -0.21176 -0.18159</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="181">-0.09466 -0.07085 -0.04354 -0.04163 -0.00210 0.01439 0.04138 0.04813 0.06705 0.06869 0.09736 0.10145 0.10324 0.10531 0.10691 0.11161 0.11726 0.12543 0.12919 0.13113 0.14107 0.15631 0.15711 0.16127 0.16248 0.17268 0.17313 0.17847 0.19444 0.19775 0.20427 0.20706 0.20957 0.21963 0.22271 0.22926 0.23039 0.23619 0.24573 0.25125 0.25980 0.26607 0.26956 0.27388 0.27783 0.28239 0.28617 0.29501 0.29920 0.30409 0.30436 0.30708 0.31870 0.32361 0.32748 0.33143 0.33574 0.34282 0.34981 0.35684 0.35784 0.36399 0.36734 0.37067 0.37675 0.38492 0.39049 0.39257 0.39729 0.39946 0.40299 0.41209 0.41684 0.42150 0.42539 0.44290 0.44425 0.44959 0.45821 0.45991 0.46889 0.47778 0.48737 0.49576 0.51992 0.52809 0.53032 0.54477 0.55587 0.58205 0.59129 0.59789 0.60649 0.61845 0.62642 0.63429 0.64282 0.65925 0.66946 0.68734 0.69814 0.70715 0.71848 0.72154 0.73074 0.74932 0.76219 0.79880 0.81796 0.82579 0.83934 0.84044 0.85072 0.85795 0.86451 0.88731 0.89607 0.91526 0.92215 0.93236 0.94187 0.94657 0.95734 0.96290 0.98523 0.98718 1.00281 1.02989 1.03839 1.04663 1.05132 1.06024 1.06742 1.09101 1.09640 1.11664 1.12270 1.12958 1.14349 1.16753 1.17385 1.19865 1.21271 1.24641 1.25578 1.27929 1.29188 1.30651 1.37470 1.41692 1.46180 1.50378 1.52401 1.67647 1.69883 1.70579 1.74941 1.77999 22.25517 22.29481 22.47087 22.47920 22.51048 22.51388 22.54963 22.57894 22.58340 22.59008 22.59891 22.65807 22.68052 22.68694 22.71757 22.77230 22.78514 31.51821 41.51201 41.52434 41.53065 41.55226 41.57814</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="40">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="40">O O O O O N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="40">-0.286362 -0.487362 -0.303000 -0.259532 -0.258845 -0.412196 0.496491 0.288179 -0.515455 0.094113 -0.399535 -0.455465 -0.284438 -0.302809 0.169241 0.217791 0.167337 -0.334118 -0.325557 -0.227125 -0.228695 -0.217724 -0.499587 0.303216 0.297944 0.209134 0.247947 0.222863 0.276905 0.208447 0.214292 0.265610 0.326691 0.233333 0.234371 0.231577 0.386583 0.238207 0.228017 0.239516</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="23">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="23">O O O O O N C C C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="23">-0.286362 -0.100778 -0.303000 -0.259532 -0.258845 -0.114253 0.496491 0.288179 -0.212239 0.094113 0.057546 -0.232602 -0.007533 0.119930 0.169241 0.217791 0.167337 -0.068508 0.001134 0.006208 0.005676 0.013853 0.206154</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-1.03538422e+00 5.92633685e-01 1.10244896e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">3.17672885e+02 2.10271130e+01 2.68606516e+02 -3.37494066e+00 -2.76038537e+00 1.03730370e+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">-5.5800 -1.8577 -0.0008 -0.0001 0.0002 3.0944 29.6235 32.8592 39.6573</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="114">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="114">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="114">29.5932 32.8253 39.6384 53.0286 64.6706 71.6932 73.2828 96.7624 107.9204 117.3908 145.9027 154.0088 159.7732 173.3231 200.3185 245.4678 269.5738 283.7832 301.9874 315.5752 345.3796 359.9736 401.1024 405.4629 430.0746 439.6945 458.5160 466.0209 491.1169 532.8431 584.1526 600.9679 608.7514 613.0189 624.5115 672.0969 678.7153 686.9162 703.6482 706.6924 752.7559 758.8325 789.5704 798.7279 812.5798 821.9692 868.7446 899.0548 919.4822 946.7014 953.6037 962.0663 971.9031 987.7300 1000.0578 1004.3913 1014.0207 1018.3246 1034.0489 1039.2785 1045.5264 1081.7130 1089.0545 1113.1818 1129.9289 1143.0103 1168.6985 1174.7230 1192.6623 1196.5553 1239.5838 1250.4738 1258.4700 1276.9256 1310.1800 1327.0032 1334.7824 1346.6648 1366.9085 1390.3959 1398.6733 1422.5966 1439.4375 1445.6351 1450.1587 1454.7131 1465.2638 1466.3796 1471.8781 1480.0703 1531.6367 1569.3030 1583.2267 1605.6004 1611.5916 1619.4782 1639.6225 2976.5577 2985.3934 2999.1788 3045.7178 3062.4121 3098.3787 3127.0378 3129.8925 3140.7760 3143.5413 3154.0391 3164.0520 3171.4729 3182.8442 3184.9126 3425.4091 3568.0859</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="114">4.9583 5.7578 4.9317 5.9738 5.1580 3.8113 5.0133 2.6844 1.3504 4.0266 3.9384 4.3411 5.0018 5.2749 4.2859 5.5859 6.2813 5.2180 7.1716 4.8821 3.0214 6.6433 3.3046 2.8521 4.1110 1.3658 3.2630 4.1559 4.1408 4.3665 5.3519 2.6238 3.8836 6.2886 2.0481 5.6078 5.0310 3.8501 1.6445 5.1911 5.6862 5.1222 3.1649 2.3889 3.2086 1.6847 1.2450 1.4258 6.3004 3.6969 3.5861 1.4313 1.3412 5.2625 1.4043 2.4113 3.1848 1.4584 4.5900 2.5990 3.1526 2.8053 1.6525 1.2622 2.9021 1.4311 1.4887 1.0668 1.1276 1.1833 4.4694 2.9117 1.1862 1.4828 1.7588 1.2964 1.3332 1.2533 1.1777 8.6691 3.3731 1.2025 2.2717 2.7396 1.0505 1.1046 1.2017 1.4264 1.3460 2.1826 3.6611 4.4973 6.4975 8.8938 6.1820 9.6212 7.0674 1.0607 1.0627 1.0296 1.1058 1.0991 1.1042 1.0902 1.0857 1.1043 1.0889 1.0935 1.0968 1.1015 1.0927 1.0939 1.0701 1.0772</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="114">0.0026 0.0037 0.0046 0.0099 0.0127 0.0115 0.0159 0.0148 0.0093 0.0327 0.0494 0.0607 0.0752 0.0934 0.1013 0.1983 0.2689 0.2476 0.3853 0.2865 0.2124 0.5072 0.3132 0.2763 0.4480 0.1556 0.4042 0.5318 0.5884 0.7304 1.0760 0.5583 0.8479 1.3924 0.4706 1.4925 1.3655 1.0704 0.4797 1.5275 1.8984 1.7378 1.1625 0.8979 1.2482 0.6706 0.5536 0.6790 3.1384 1.9522 1.9214 0.7805 0.7464 3.0250 0.8275 1.4332 1.9294 0.8911 2.8916 1.6539 2.0305 1.9340 1.1548 0.9215 2.1831 1.1016 1.1980 0.8674 0.9450 0.9982 4.0462 2.6825 1.1068 1.4245 1.7788 1.3450 1.3995 1.3391 1.2965 9.8742 3.8879 1.4339 2.7732 3.3733 1.3016 1.3772 1.5202 1.8071 1.7180 2.8171 5.0603 6.5256 9.5959 13.5086 9.4600 14.8672 11.1943 5.5369 5.5804 5.4569 6.0439 6.0731 6.2452 6.2811 6.2663 6.4181 6.3401 6.4093 6.4696 6.5276 6.5222 6.5378 7.3976 8.0802</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="114">0.9665 4.1433 2.9449 0.2596 2.4038 4.8812 2.4593 3.5188 1.2843 3.8616 4.7773 2.7419 1.4960 0.6105 7.8766 3.1001 4.6003 4.8926 6.0385 10.0294 6.0518 3.5197 41.6209 0.2161 7.8088 107.4618 5.7026 0.7745 5.0931 4.0570 16.9294 73.9690 43.1623 0.5939 57.5064 19.4253 12.0381 6.6731 92.2992 1.6362 16.3805 25.6327 26.8214 12.4655 6.2933 41.0765 0.2931 6.8982 27.4310 6.1399 11.1970 3.7049 0.4084 6.1662 1.9202 5.1736 228.5563 30.6384 260.1943 48.3319 175.6640 6.0851 4.0095 0.0797 312.9004 72.3757 60.5982 0.7648 69.0170 26.0099 428.0427 257.9924 67.5179 6.1069 20.0519 6.1128 47.9500 40.1169 17.2062 2.1900 112.4048 57.3262 16.9041 6.9343 13.1301 1.9305 12.5139 6.6937 19.5434 6.3462 132.2024 65.1955 31.2504 121.7752 1.0895 338.0215 688.6983 56.7076 49.6136 52.8490 42.1012 74.0102 29.9688 17.2390 1.9893 21.9949 16.3767 11.8174 4.2747 54.3668 5.2213 5.3718 318.8075 62.5022</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="40">8 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
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               <property dictRef="cml:molmass">
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               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C17H17NO5/c1-22-17(21)14-8-7-13(18-9-10-19)11-15(14)23-16(20)12-5-3-2-4-6-12/h2-8,11,18-19H,9-10H2,1H3">
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            </molecule>
         </module>
      </module>
   </module>
</module>
