<?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-KIMIK2028</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000267564</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">2-Mar-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="3.5436"
                        y3="-0.90653"
                        z3="-0.11822"/>
                  <atom elementType="O"
                        id="a2"
                        x3="1.2023"
                        y3="0.51739"
                        z3="2.37604"/>
                  <atom elementType="O"
                        id="a3"
                        x3="1.03238"
                        y3="0.33947"
                        z3="-2.24998"/>
                  <atom elementType="O"
                        id="a4"
                        x3="2.90183"
                        y3="-3.0608"
                        z3="-0.3842"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-5.08328"
                        y3="-1.4479"
                        z3="1.18188"/>
                  <atom elementType="O"
                        id="a6"
                        x3="-3.60378"
                        y3="1.15545"
                        z3="-1.67933"/>
                  <atom elementType="O"
                        id="a7"
                        x3="-5.2554"
                        y3="0.53707"
                        z3="-0.43039"/>
                  <atom elementType="N"
                        id="a8"
                        x3="1.11285"
                        y3="0.0771"
                        z3="0.08112"/>
                  <atom elementType="N"
                        id="a9"
                        x3="-4.09525"
                        y3="0.41341"
                        z3="-0.85294"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.21032"
                        y3="-1.38776"
                        z3="0.18632"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.19347"
                        y3="-2.11087"
                        z3="-0.72078"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.16153"
                        y3="0.93448"
                        z3="1.24993"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.07808"
                        y3="0.8292"
                        z3="-1.15255"/>
                  <atom elementType="C"
                        id="a14"
                        x3="1.12139"
                        y3="2.32819"
                        z3="0.7016"/>
                  <atom elementType="C"
                        id="a15"
                        x3="1.07181"
                        y3="2.26638"
                        z3="-0.71997"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-1.21296"
                        y3="-1.90289"
                        z3="-0.2460"/>
                  <atom elementType="C"
                        id="a17"
                        x3="2.61982"
                        y3="-1.9087"
                        z3="-0.15091"/>
                  <atom elementType="C"
                        id="a18"
                        x3="1.12237"
                        y3="3.53596"
                        z3="1.36487"/>
                  <atom elementType="C"
                        id="a19"
                        x3="1.02049"
                        y3="3.41224"
                        z3="-1.48338"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-1.98653"
                        y3="-0.88016"
                        z3="-0.76605"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-1.75675"
                        y3="-2.76008"
                        z3="0.7518"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-3.3144"
                        y3="-0.67557"
                        z3="-0.30668"/>
                  <atom elementType="C"
                        id="a23"
                        x3="1.07201"
                        y3="4.71536"
                        z3="0.58273"/>
                  <atom elementType="C"
                        id="a24"
                        x3="1.02186"
                        y3="4.65511"
                        z3="-0.80457"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-3.04574"
                        y3="-2.59049"
                        z3="1.20924"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-3.84312"
                        y3="-1.54033"
                        z3="0.68084"/>
                  <atom elementType="C"
                        id="a27"
                        x3="4.94792"
                        y3="-1.25822"
                        z3="-0.36794"/>
                  <atom elementType="C"
                        id="a28"
                        x3="5.54472"
                        y3="-1.88481"
                        z3="0.87268"/>
                  <atom elementType="H"
                        id="a29"
                        x3="1.02227"
                        y3="-1.66281"
                        z3="1.27062"/>
                  <atom elementType="H"
                        id="a30"
                        x3="0.31296"
                        y3="-1.76661"
                        z3="-1.7767"/>
                  <atom elementType="H"
                        id="a31"
                        x3="0.44597"
                        y3="-3.19645"
                        z3="-0.75522"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-1.59426"
                        y3="-0.20908"
                        z3="-1.54139"/>
                  <atom elementType="H"
                        id="a33"
                        x3="1.15929"
                        y3="3.58844"
                        z3="2.45396"/>
                  <atom elementType="H"
                        id="a34"
                        x3="0.97728"
                        y3="3.36985"
                        z3="-2.57307"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-1.13637"
                        y3="-3.56524"
                        z3="1.1562"/>
                  <atom elementType="H"
                        id="a36"
                        x3="1.07098"
                        y3="5.68306"
                        z3="1.08794"/>
                  <atom elementType="H"
                        id="a37"
                        x3="0.98013"
                        y3="5.57536"
                        z3="-1.39055"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-3.48172"
                        y3="-3.23845"
                        z3="1.97131"/>
                  <atom elementType="H"
                        id="a39"
                        x3="4.9901"
                        y3="-1.92317"
                        z3="-1.24882"/>
                  <atom elementType="H"
                        id="a40"
                        x3="5.36401"
                        y3="-0.26123"
                        z3="-0.60233"/>
                  <atom elementType="H"
                        id="a41"
                        x3="6.63121"
                        y3="-2.00227"
                        z3="0.78014"/>
                  <atom elementType="H"
                        id="a42"
                        x3="5.34946"
                        y3="-1.27809"
                        z3="1.76705"/>
                  <atom elementType="H"
                        id="a43"
                        x3="5.12101"
                        y3="-2.88338"
                        z3="1.05973"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-5.63306"
                        y3="-0.66842"
                        z3="0.76572"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a27" order="S"/>
                  <bond atomRefs2="a1 a17" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a4 a17" order="S"/>
                  <bond atomRefs2="a5 a26" order="S"/>
                  <bond atomRefs2="a5 a44" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a17" order="S"/>
                  <bond atomRefs2="a10 a29" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a11 a30" order="S"/>
                  <bond atomRefs2="a11 a31" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a16 a21" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a18 a23" order="S"/>
                  <bond atomRefs2="a18 a33" order="S"/>
                  <bond atomRefs2="a19 a24" order="S"/>
                  <bond atomRefs2="a19 a34" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a32" order="S"/>
                  <bond atomRefs2="a21 a25" order="S"/>
                  <bond atomRefs2="a21 a35" order="S"/>
                  <bond atomRefs2="a22 a26" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a23 a36" order="S"/>
                  <bond atomRefs2="a24 a37" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a25 a38" order="S"/>
                  <bond atomRefs2="a27 a28" order="S"/>
                  <bond atomRefs2="a27 a40" order="S"/>
                  <bond atomRefs2="a27 a39" order="S"/>
                  <bond atomRefs2="a28 a43" order="S"/>
                  <bond atomRefs2="a28 a42" order="S"/>
                  <bond atomRefs2="a28 a41" order="S"/>
               </bondArray>
               <formula concise="C19H16N2O7"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">368.21249999999975</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/C19H16N2O7/c1-2-28-19(25)15(10-11-7-8-16(22)14(9-11)21(26)27)20-17(23)12-5-3-4-6-13(12)18(20)24/h3-9,15,22H,2,10H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:28,27,23,24,18,19,21,25,20,11,16,14,15,22,10,26,12,13,17,8,9,5,2,3,4,6,7,1/E:(3,4)(5,6)(12,13)(17,18)(23,24)(26,27)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,19.3,23.1,24.1,25.1,26.1,27.1/rA:44OO1O1O1OO1O1NNCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;;;;s6s7;s8;s10;s2s8;s3s8;s12;s13s14;s11;s1s4s10;s14;s15;s16;s16;s9s20;s18;s19s23;s21;s5s22s25;s1;s27;s10;s11;s11;s20;s18;s19;s21;s23;s24;s25;s27;s27;s28;s28;s28;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31845.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=000267564.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">000267564</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="44">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="44">16 16 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="44">15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="44">0 0 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="44">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="46">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="46">1 1 2 3 4 5 5 6 7 8 8 8 9 10 10 10 11 11 11 12 13 14 14 15 16 16 18 18 19 19 20 20 21 21 22 23 23 24 25 25 27 27 27 28 28 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="46">17 27 12 13 17 26 44 9 9 10 12 13 22 11 17 29 16 30 31 14 15 15 18 19 20 21 23 33 24 34 22 32 25 35 26 24 36 37 26 38 28 39 40 41 42 43</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="46">1.3634 1.4691 1.2016 1.2026 1.2088 1.3407 1.0407 1.2145 1.2409 1.4719 1.4504 1.4453 1.4471 1.5426 1.5401 1.1343 1.4989 1.117 1.1151 1.4982 1.5009 1.4238 1.3779 1.3778 1.3838 1.4234 1.4161 1.091 1.4162 1.0914 1.4199 1.0979 1.3782 1.0939 1.4151 1.3895 1.0916 1.0918 1.4205 1.0912 1.5126 1.1045 1.1055 1.0967 1.0982 1.1007</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="46">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="77">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="77">17 26 10 10 12 6 6 7 8 8 8 11 11 17 10 10 10 16 16 30 2 2 8 3 3 8 12 12 15 13 13 14 11 11 20 1 1 4 14 14 23 15 15 24 16 16 22 16 16 25 9 9 20 18 18 24 19 19 23 21 21 26 5 5 22 1 1 1 28 28 39 27 27 27 41 41 42</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="77">1 5 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 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 24 24 24 25 25 25 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="77">27 44 12 13 13 7 22 22 11 17 29 17 29 29 16 30 31 30 31 31 8 14 14 8 15 15 15 18 18 14 19 19 20 21 21 4 10 10 23 33 33 24 34 34 22 32 32 25 35 35 20 26 26 24 36 36 23 37 37 26 38 38 22 25 25 28 39 40 39 40 40 41 42 43 42 43 43</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="77">117.8821 113.0076 121.9046 125.4867 112.4 123.3085 119.8859 116.8046 112.3861 112.433 107.3781 108.4187 109.8249 106.2012 111.543 109.9301 108.9803 110.9183 110.9367 104.2774 123.4494 131.822 104.7185 124.6066 130.7522 104.6182 109.0242 129.7312 121.2442 109.2198 129.5539 121.2253 120.5337 119.7985 119.6673 123.1701 111.4832 125.3209 117.6538 121.5141 120.8321 117.6617 121.4921 120.846 120.511 121.1599 118.329 121.0553 119.06 119.8846 119.4024 121.4459 119.1512 121.1062 118.8628 120.0309 121.1085 118.8447 120.0466 119.5045 122.1684 118.327 124.3498 115.5426 120.1075 109.6889 108.4337 100.3659 112.9348 113.516 111.0686 111.4707 111.6504 111.3026 107.699 107.3687 107.1177</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="77">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="111">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="111">27 27 17 17 17 44 44 12 12 12 13 13 13 10 10 13 13 10 10 12 12 6 6 7 7 8 8 8 17 17 17 29 29 29 8 8 11 11 29 29 10 10 30 30 31 31 2 2 8 8 3 3 8 8 12 12 18 18 12 12 15 15 13 13 14 14 11 11 21 21 11 11 20 20 14 14 33 33 15 15 34 34 16 16 32 32 16 16 35 35 9 9 20 20 18 18 36 36 21 21 38 38 1 1 1 39 39 39 40 40 40</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="111">1 1 1 1 1 5 5 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 25 25 25 25 27 27 27 27 27 27 27 27 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="111">17 17 27 27 27 26 26 10 10 10 10 10 10 12 12 12 12 13 13 13 13 22 22 22 22 11 11 11 11 11 11 11 11 11 17 17 17 17 17 17 16 16 16 16 16 16 14 14 14 14 15 15 15 15 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24 24 22 22 22 22 25 25 25 25 26 26 26 26 24 24 24 24 26 26 26 26 28 28 28 28 28 28 28 28 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="111">4 10 28 39 40 22 25 11 17 29 11 17 29 2 14 2 14 3 15 3 15 20 26 20 26 16 30 31 16 30 31 16 30 31 1 4 1 4 1 4 20 21 20 21 20 21 15 18 15 18 14 19 14 19 13 19 13 19 23 33 23 33 24 34 24 34 22 32 22 32 25 35 25 35 24 36 24 36 23 37 23 37 9 26 9 26 26 38 26 38 5 25 5 25 19 37 19 37 5 22 5 22 41 42 43 41 42 43 41 42 43</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="111">-0.5793 177.6609 -77.8576 45.8899 162.3891 0.2644 -179.8177 136.758 -100.5766 15.8784 -48.8981 73.7672 -169.7778 -4.6185 176.4152 -179.6389 1.3947 5.3745 -176.2075 -179.8177 -1.3998 -1.2839 178.4726 179.0622 -1.1813 -68.3409 55.1254 168.8362 166.7586 -69.7751 43.9357 51.1221 174.5884 -71.7008 16.4871 -165.3182 141.3599 -40.4454 -100.6707 77.5239 94.0424 -85.6966 -28.8613 151.3998 -144.2604 36.0007 -179.6535 0.0935 -0.8109 178.9362 179.1154 -0.51 0.8344 -178.7911 -0.0132 179.6491 -179.7857 -0.1234 -179.708 0.2198 0.0123 179.9401 179.7286 -0.1001 0.1421 -179.6866 -179.3909 0.6932 0.3483 -179.5675 179.8598 -0.2441 0.1186 -179.9853 0.0728 179.9478 -179.8555 0.0195 -0.0569 -179.9082 179.773 -0.0783 179.0966 -0.6655 -0.9853 179.2526 -0.2554 179.8289 179.8494 -0.0664 0.6826 -179.2318 -179.5603 0.5253 -0.0515 179.798 -179.9251 -0.0755 -179.9929 -0.0713 -0.074 179.8477 -170.2965 -49.7917 69.8572 68.6339 -170.8614 -51.2124 -58.9427 61.562 -178.789</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="111">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">244</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">264</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">44</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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= 20100 NPrTT= 104832 LenC2= 16794 LenP2D= 51807.</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= 312 RedAO= T EigKep= 4.24D-04 NBF= 312</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312</array>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Using GEDIIS/GDIIS optimizer.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.localminsaddle">
                     <scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">local minimum</scalar>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Step number 16 out of a maximum of 244</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="126">0.00160 0.00210 0.00239 0.00509 0.00645 0.00774 0.00921 0.01010 0.01098 0.01240 0.01517 0.01612 0.01640 0.01722 0.01892 0.01945 0.01978 0.01991 0.02044 0.02052 0.02063 0.02085 0.02110 0.02123 0.02153 0.02190 0.02200 0.02220 0.02434 0.03825 0.04146 0.04233 0.04329 0.04675 0.05147 0.05382 0.05428 0.05518 0.05666 0.05880 0.06733 0.09143 0.10156 0.11624 0.12767 0.13722 0.14309 0.15917 0.15971 0.15996 0.16000 0.16000 0.16000 0.16006 0.16022 0.16083 0.18654 0.19221 0.20405 0.21398 0.21621 0.22002 0.22395 0.22490 0.22729 0.23106 0.23857 0.24178 0.24543 0.24917 0.24957 0.24996 0.24999 0.25004 0.25134 0.25293 0.25693 0.26072 0.27407 0.28673 0.30086 0.31000 0.31094 0.31899 0.31987 0.32108 0.32476 0.32996 0.33103 0.33195 0.33769 0.33911 0.33949 0.34051 0.34358 0.34412 0.34612 0.34634 0.34661 0.34682 0.34813 0.35626 0.36317 0.36641 0.37836 0.38742 0.39082 0.40187 0.40741 0.41817 0.42427 0.42978 0.43298 0.45968 0.47147 0.47844 0.48737 0.49110 0.52449 0.58813 0.70249 0.84729 0.89848 1.00134 1.01841 1.03793</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-2.80884536D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00196000 0.00000154 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000096 0.00000013 0.00000013</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="234">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="234">2.61426 2.83793 2.37215 2.37422 2.36500 2.59090 1.93750 2.42468 2.50818 2.76316 2.70158 2.69300 2.74521 2.94654 2.91643 2.09916 2.86654 2.08416 2.08723 2.82538 2.82902 2.67766 2.65054 2.65017 2.64981 2.70488 2.68223 2.06798 2.68236 2.06794 2.68390 2.06822 2.64477 2.07267 2.71426 2.67979 2.06948 2.06948 2.68368 2.06584 2.89152 2.08592 2.08079 2.08953 2.08520 2.08363 2.03312 1.86594 2.14383 2.18237 1.95482 2.12406 2.10175 2.05738 1.97264 1.96902 1.83074 1.92346 1.90790 1.85308 1.95873 1.89115 1.85948 1.93682 1.94088 1.87284 2.17243 2.26923 1.84152 2.18168 2.26098 1.84052 1.89246 2.27021 2.12052 1.89511 2.26863 2.11945 2.11557 2.10495 2.06259 2.17462 1.95290 2.15482 2.05078 2.10936 2.12304 2.05113 2.10912 2.12294 2.10190 2.11726 2.06400 2.12855 2.07948 2.07512 2.06955 2.09670 2.11694 2.11199 2.08823 2.08297 2.11251 2.08771 2.08297 2.10197 2.12630 2.05492 2.16152 2.06725 2.05441 1.92969 1.88833 1.80216 1.94955 1.96148 1.92600 1.91075 1.93693 1.93558 1.88853 1.88707 1.90369 0.00371 3.10238 -1.48954 0.65050 2.69202 -0.00066 -3.14006 2.13721 -1.94915 0.06016 -1.08079 1.11604 3.12535 -0.04386 3.09853 -3.11800 0.02439 0.04712 -3.09760 3.11948 -0.02524 -0.00858 3.13353 3.13571 -0.00537 -1.06455 1.08019 3.09047 2.99760 -1.14086 0.86943 0.96728 3.11202 -1.16088 0.37380 -2.81014 2.59685 -0.58709 -1.62204 1.47721 1.81681 -1.31120 -0.30195 2.85323 -2.38531 0.76987 3.12905 -0.01398 -0.01340 3.12675 -3.12905 0.01484 0.01587 -3.12343 -0.00150 3.13803 3.14138 -0.00227 -3.13928 0.00082 0.00072 3.14082 3.14122 0.00238 0.00217 -3.13666 -3.12899 0.02129 -0.00066 -3.13357 3.13204 -0.01829 0.00362 3.13648 0.00081 3.14010 -3.13928 0.00001 -0.00064 -3.13984 3.13817 -0.00103 3.13953 -0.00259 -0.01048 3.13059 -0.00331 3.13652 -3.13619 0.00364 0.00455 -3.13922 -3.13651 0.00290 -0.00085 3.13836 -3.14015 -0.00095 3.13955 0.00002 -0.00035 -3.13988 -3.05505 -0.97157 1.14731 1.12425 -3.07546 -0.95658 -1.05150 1.03198 -3.13233</array>
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                        <array dataType="xsd:double" dictRef="cc:newval" size="234">2.61413 2.83799 2.37220 2.37429 2.36500 2.59097 1.93766 2.42480 2.50793 2.76326 2.70158 2.69295 2.74498 2.94674 2.91620 2.09911 2.86661 2.08412 2.08722 2.82531 2.82900 2.67770 2.65057 2.65018 2.64980 2.70484 2.68219 2.06799 2.68231 2.06795 2.68396 2.06821 2.64482 2.07266 2.71432 2.67984 2.06948 2.06949 2.68369 2.06581 2.89145 2.08591 2.08078 2.08953 2.08520 2.08361 2.03321 1.86648 2.14380 2.18247 1.95477 2.12412 2.10168 2.05739 1.97260 1.96929 1.83091 1.92332 1.90770 1.85303 1.95870 1.89121 1.85944 1.93681 1.94078 1.87297 2.17235 2.26926 1.84157 2.18179 2.26083 1.84057 1.89244 2.27027 2.12048 1.89509 2.26863 2.11947 2.11541 2.10504 2.06266 2.17464 1.95328 2.15442 2.05079 2.10927 2.12313 2.05113 2.10898 2.12307 2.10190 2.11720 2.06406 2.12852 2.07957 2.07506 2.06957 2.09676 2.11685 2.11200 2.08834 2.08284 2.11250 2.08784 2.08284 2.10195 2.12620 2.05504 2.16155 2.06715 2.05448 1.92969 1.88827 1.80212 1.94953 1.96151 1.92609 1.91075 1.93696 1.93558 1.88850 1.88708 1.90368 0.00418 3.10280 -1.48914 0.65084 2.69241 0.00009 -3.13906 2.13883 -1.94754 0.06194 -1.07877 1.11805 3.12753 -0.04442 3.09855 -3.11891 0.02406 0.04654 -3.09736 3.11926 -0.02464 -0.00740 3.13452 3.13641 -0.00485 -1.06445 1.08030 3.09074 2.99748 -1.14096 0.86949 0.96744 3.11218 -1.16056 0.37489 -2.80909 2.59798 -0.58600 -1.62125 1.47795 1.81809 -1.31005 -0.30072 2.85433 -2.38417 0.77089 3.12958 -0.01337 -0.01350 3.12674 -3.12883 0.01537 0.01522 -3.12377 -0.00104 3.13822 -3.14142 -0.00216 -3.13946 0.00076 0.00063 3.14084 3.14081 0.00218 0.00211 -3.13652 -3.12910 0.02093 -0.00066 -3.13380 3.13218 -0.01809 0.00365 3.13657 0.00084 3.14017 -3.13937 -0.00004 -0.00064 -3.13978 3.13797 -0.00117 3.13917 -0.00276 -0.01062 3.13064 -0.00319 3.13644 -3.13613 0.00350 0.00530 -3.13872 -3.13595 0.00321 -0.00083 3.13831 -3.14018 -0.00103 3.13903 -0.00026 -0.00068 -3.13998 -3.05469 -0.97124 1.14765 1.12469 -3.07504 -0.95615 -1.05118 1.03228 -3.13202</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">0.000157 0.000024 0.008367 0.001960</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">-5.035864e-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="46">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="46">1 1 2 3 4 5 5 6 7 8 8 8 9 10 10 10 11 11 11 12 13 14 14 15 16 16 18 18 19 19 20 20 21 21 22 23 23 24 25 25 27 27 27 28 28 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="46">17 27 12 13 17 26 44 9 9 10 12 13 22 11 17 29 16 30 31 14 15 15 18 19 20 21 23 33 24 34 22 32 25 35 26 24 36 37 26 38 28 39 40 41 42 43</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="46">1.3834 1.5018 1.2553 1.2564 1.2515 1.371 1.0253 1.2831 1.3273 1.4622 1.4296 1.4251 1.4527 1.5592 1.5433 1.1108 1.5169 1.1029 1.1045 1.4951 1.4971 1.417 1.4026 1.4024 1.4022 1.4314 1.4194 1.0943 1.4194 1.0943 1.4203 1.0945 1.3996 1.0968 1.4363 1.4181 1.0951 1.0951 1.4201 1.0932 1.5301 1.1038 1.1011 1.1057 1.1034 1.1026</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="46">-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 =    0.0|-DE/DX =   -0.0002|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="77">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="77">17 26 10 10 12 6 6 7 8 8 8 11 11 17 10 10 10 16 16 30 2 2 8 3 3 8 12 12 15 13 13 14 11 11 20 1 1 4 14 14 23 15 15 24 16 16 22 16 16 25 9 9 20 18 18 24 19 19 23 21 21 26 5 5 22 1 1 1 28 28 39 27 27 27 41 41 42</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="77">1 5 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 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 24 24 24 25 25 25 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="77">27 44 12 13 13 7 22 22 11 17 29 17 29 29 16 30 31 30 31 31 8 14 14 8 15 15 15 18 18 14 19 19 20 21 21 4 10 10 23 33 33 24 34 34 22 32 32 25 35 35 20 26 26 24 36 36 23 37 37 26 38 38 22 25 25 28 39 40 39 40 40 41 42 43 42 43 43</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="77">116.4894 106.9106 122.8324 125.0409 112.0027 121.6996 120.4212 117.879 113.024 112.8163 104.8939 110.2062 109.3145 106.1737 112.2269 108.3552 106.5402 110.9717 111.2045 107.3058 124.4713 130.0174 105.5112 125.0011 129.5443 105.4543 108.4301 130.0732 121.4967 108.5816 129.9828 121.4355 121.2135 120.6045 118.1776 124.5968 111.8929 123.462 117.501 120.8574 121.6415 117.5208 120.8435 121.6354 120.43 121.3099 118.2583 121.9572 119.1456 118.8954 118.5762 120.1323 121.2915 121.008 119.6467 119.3452 121.0378 119.617 119.3451 120.4341 121.8278 117.738 123.8458 118.4449 117.7092 110.563 108.1931 103.2561 111.7012 112.3847 110.3516 109.4778 110.978 110.9006 108.205 108.1211 109.0736</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="77">-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 =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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 =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="110">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="110">27 27 17 17 17 44 44 12 12 12 13 13 13 10 10 13 13 10 10 12 12 6 6 7 7 8 8 8 17 17 17 29 29 29 8 8 11 11 29 29 10 10 30 30 31 31 2 2 8 8 3 3 8 8 12 12 18 18 12 12 15 15 13 13 14 14 11 11 21 21 11 11 20 20 14 14 33 33 15 15 34 34 16 16 32 32 16 16 35 35 9 9 20 20 18 18 36 36 21 21 38 38 1 1 1 39 39 39 40 40</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="110">1 1 1 1 1 5 5 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 25 25 25 25 27 27 27 27 27 27 27 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="110">17 17 27 27 27 26 26 10 10 10 10 10 10 12 12 12 12 13 13 13 13 22 22 22 22 11 11 11 11 11 11 11 11 11 17 17 17 17 17 17 16 16 16 16 16 16 14 14 14 14 15 15 15 15 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24 24 22 22 22 22 25 25 25 25 26 26 26 26 24 24 24 24 26 26 26 26 28 28 28 28 28 28 28 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="110">4 10 28 39 40 22 25 11 17 29 11 17 29 2 14 2 14 3 15 3 15 20 26 20 26 16 30 31 16 30 31 16 30 31 1 4 1 4 1 4 20 21 20 21 20 21 15 18 15 18 14 19 14 19 13 19 13 19 23 33 23 33 24 34 24 34 22 32 22 32 25 35 25 35 24 36 24 36 23 37 23 37 9 26 9 26 26 38 26 38 5 25 5 25 19 37 19 37 5 22 5 22 41 42 43 41 42 43 41 42</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="110">0.2126 177.7535 -85.3446 37.271 154.2412 -0.0378 -179.912 122.4529 -111.678 3.4468 -61.9249 63.9442 179.0691 -2.513 177.5326 -178.648 1.3976 2.6995 -177.4797 178.7328 -1.4464 -0.4914 179.5382 179.6628 -0.3076 -60.9941 61.8901 177.0711 171.7495 -65.3663 49.8147 55.4213 178.3055 -66.5135 21.417 -161.0094 148.7886 -33.6378 -92.9358 84.6378 104.0955 -75.1262 -17.3004 163.4779 -136.6682 44.11 179.2812 -0.8011 -0.7679 179.1499 -179.2813 0.8502 0.9091 -178.9595 -0.0861 179.7959 -180.0123 -0.1303 -179.8674 0.0471 0.0411 179.9555 179.9785 0.1366 0.1246 -179.7173 -179.2777 1.2197 -0.0376 -179.5401 179.4525 -1.048 0.2076 179.707 0.0463 179.9146 -179.8675 0.0008 -0.0369 -179.8998 179.8037 -0.0592 179.8818 -0.1482 -0.6007 179.3693 -0.1897 179.7095 -179.6904 0.2088 0.2606 -179.8643 -179.7089 0.1661 -0.0487 179.8145 -179.9174 -0.0542 179.8831 0.0011 -0.0201 -179.902 -175.0413 -55.6668 65.7359 64.4147 -176.2108 -54.8081 -60.2465 59.1281</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="110">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="3.543598"
                                 y3="-0.906528"
                                 z3="-0.118216">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.202298"
                                 y3="0.517388"
                                 z3="2.376043">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="1.032379"
                                 y3="0.339465"
                                 z3="-2.249977">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="2.901825"
                                 y3="-3.060801"
                                 z3="-0.384203">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-5.08328"
                                 y3="-1.447895"
                                 z3="1.181882">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-3.603779"
                                 y3="1.155447"
                                 z3="-1.679326">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-5.255395"
                                 y3="0.537071"
                                 z3="-0.430391">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="1.112854"
                                 y3="0.077104"
                                 z3="0.081118">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="-4.09525"
                                 y3="0.413413"
                                 z3="-0.852939">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.210315"
                                 y3="-1.387757"
                                 z3="0.186323">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.193467"
                                 y3="-2.11087"
                                 z3="-0.720777">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.161531"
                                 y3="0.934483"
                                 z3="1.249928">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.078076"
                                 y3="0.829195"
                                 z3="-1.152549">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.121393"
                                 y3="2.328188"
                                 z3="0.701603">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.071811"
                                 y3="2.266382"
                                 z3="-0.719966">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-1.212961"
                                 y3="-1.902894"
                                 z3="-0.245995">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="2.619817"
                                 y3="-1.908703"
                                 z3="-0.150913">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="1.122369"
                                 y3="3.535963"
                                 z3="1.364874">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="1.020485"
                                 y3="3.412245"
                                 z3="-1.483382">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-1.98653"
                                 y3="-0.880161"
                                 z3="-0.766045">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-1.75675"
                                 y3="-2.760075"
                                 z3="0.751798">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-3.3144"
                                 y3="-0.675568"
                                 z3="-0.306679">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="1.072013"
                                 y3="4.715358"
                                 z3="0.582728">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="1.021857"
                                 y3="4.65511"
                                 z3="-0.804566">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-3.045737"
                                 y3="-2.590485"
                                 z3="1.209244">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-3.843116"
                                 y3="-1.540333"
                                 z3="0.680841">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="4.947924"
                                 y3="-1.258223"
                                 z3="-0.367937">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="5.544719"
                                 y3="-1.884812"
                                 z3="0.872683">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="1.022274"
                                 y3="-1.662813"
                                 z3="1.270619">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="0.312961"
                                 y3="-1.766609"
                                 z3="-1.776703">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="0.445974"
                                 y3="-3.196451"
                                 z3="-0.755215">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-1.594258"
                                 y3="-0.209081"
                                 z3="-1.541394">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="1.159285"
                                 y3="3.588436"
                                 z3="2.45396">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="0.977279"
                                 y3="3.369846"
                                 z3="-2.573072">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-1.136373"
                                 y3="-3.565239"
                                 z3="1.1562">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="1.070982"
                                 y3="5.683058"
                                 z3="1.087943">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="0.980129"
                                 y3="5.575357"
                                 z3="-1.390552">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-3.481716"
                                 y3="-3.238447"
                                 z3="1.971308">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="4.990104"
                                 y3="-1.923171"
                                 z3="-1.248817">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="5.36401"
                                 y3="-0.26123"
                                 z3="-0.602333">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="6.631211"
                                 y3="-2.00227"
                                 z3="0.780141">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="5.349458"
                                 y3="-1.278095"
                                 z3="1.767053">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="5.121006"
                                 y3="-2.883375"
                                 z3="1.059733">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-5.633057"
                                 y3="-0.668423"
                                 z3="0.765723">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a27" order="S"/>
                           <bond atomRefs2="a1 a17" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a5 a26" order="S"/>
                           <bond atomRefs2="a5 a44" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a10 a29" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a11 a30" order="S"/>
                           <bond atomRefs2="a11 a31" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a16 a21" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a18 a23" order="S"/>
                           <bond atomRefs2="a18 a33" order="S"/>
                           <bond atomRefs2="a19 a24" order="S"/>
                           <bond atomRefs2="a19 a34" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a32" order="S"/>
                           <bond atomRefs2="a21 a25" order="S"/>
                           <bond atomRefs2="a21 a35" order="S"/>
                           <bond atomRefs2="a22 a26" order="S"/>
                           <bond atomRefs2="a23 a24" order="S"/>
                           <bond atomRefs2="a23 a36" order="S"/>
                           <bond atomRefs2="a24 a37" order="S"/>
                           <bond atomRefs2="a25 a26" order="S"/>
                           <bond atomRefs2="a25 a38" order="S"/>
                           <bond atomRefs2="a27 a28" order="S"/>
                           <bond atomRefs2="a27 a40" order="S"/>
                           <bond atomRefs2="a27 a39" order="S"/>
                           <bond atomRefs2="a28 a43" order="S"/>
                           <bond atomRefs2="a28 a42" order="S"/>
                           <bond atomRefs2="a28 a41" order="S"/>
                        </bondArray>
                        <formula concise="C19H16N2O7"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">368.21249999999975</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C19H16N2O7/c1-2-28-19(25)15(10-11-7-8-16(22)14(9-11)21(26)27)20-17(23)12-5-3-4-6-13(12)18(20)24/h3-9,15,22H,2,10H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:28,27,23,24,18,19,21,25,20,11,16,14,15,22,10,26,12,13,17,8,9,5,2,3,4,6,7,1/E:(3,4)(5,6)(12,13)(17,18)(23,24)(26,27)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,19.3,23.1,24.1,25.1,26.1,27.1/rA:44OO1O1O1OO1O1NNCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;;;;s6s7;s8;s10;s2s8;s3s8;s12;s13s14;s11;s1s4s10;s14;s15;s16;s16;s9s20;s18;s19s23;s21;s5s22s25;s1;s27;s10;s11;s11;s20;s18;s19;s21;s23;s24;s25;s27;s27;s28;s28;s28;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="990">0.000000 3.705476 0.000000 3.521807 4.632558 0.000000 2.263518 4.828125 4.305549 0.000000 8.741073 6.693045 7.236960 8.295540 0.000000 7.600908 6.320721 4.741880 7.859833 4.141597 0.000000 8.922091 7.041183 6.548744 8.915551 2.563033 2.161033 0.000000 2.629788 2.338489 2.347193 3.641894 6.475290 5.148652 6.405295 0.000000 7.786788 6.204930 5.315051 7.826170 2.929363 1.214526 1.240877 5.301878 0.000000 2.401777 2.902502 2.991741 2.446586 6.372134 5.755348 6.774268 1.471864 5.698535 0.000000 3.610664 4.185185 3.007718 2.889784 5.648337 5.099678 6.065147 2.505102 4.978209 1.542628 0.000000 3.306869 1.201568 3.552473 4.654170 6.684162 5.597994 6.645175 1.450374 5.685711 2.554689 3.754331 0.000000 3.187692 3.544519 1.202610 4.364457 6.971156 4.722679 6.381199 1.445263 5.198648 2.593249 3.100475 2.406231 0.000000 4.123417 2.467649 3.560164 5.778418 7.279247 5.419538 6.719593 2.335049 5.770297 3.752555 4.752836 1.498227 2.384688 0.000000 4.066841 3.558269 2.460792 5.642745 7.436264 4.900581 6.565661 2.331600 5.490874 3.767396 4.464507 2.379598 1.500891 1.423776 0.000000 4.861474 4.308866 3.753088 4.276835 4.150328 4.138103 4.725326 3.071939 3.747165 2.514862 1.498903 3.990828 3.678995 4.924348 4.777834 0.000000 1.363376 3.778992 3.461255 1.208835 7.831117 7.103394 8.250993 2.503638 7.139831 1.540068 2.500558 3.488934 3.297927 4.574200 4.489040 3.833962 0.000000 5.272346 3.184438 4.826266 7.052874 7.961307 6.104956 7.272703 3.689421 6.472446 5.063569 6.090938 2.604313 3.696752 1.377915 2.441506 6.134316 5.846738 0.000000 5.184745 4.827879 3.166984 6.829931 8.245031 5.149306 6.982985 3.685018 5.963321 5.085663 5.636517 3.691908 2.604787 2.441213 1.377839 5.896619 5.713652 2.852762 0.000000 5.568006 4.689828 3.578177 5.366284 3.702243 2.755590 3.578643 3.352644 2.475396 3.374089 2.503813 4.155402 3.530311 4.701774 4.388201 1.383779 4.759697 5.805878 5.289751 0.000000 5.682099 4.704881 5.137805 4.804504 3.601748 4.965198 4.950683 4.090724 4.256147 3.317604 2.528496 4.734370 4.954355 5.846080 5.952488 1.423396 4.549072 6.950200 7.127875 2.427081 0.000000 6.864474 5.387087 4.868386 6.658588 2.437466 2.306624 2.291999 4.507492 1.447068 4.606876 3.812702 5.004922 4.719497 5.451187 5.297615 2.434350 6.062987 6.341609 6.073391 1.419899 2.809238 0.000000 6.181072 4.566827 5.212891 8.046851 8.731111 6.297054 7.649875 4.665478 6.875207 6.117538 7.004881 3.840337 4.255994 2.390638 2.773895 7.050471 6.841938 1.416072 2.443270 6.517953 7.994535 7.006693 0.000000 6.145085 5.222028 4.551276 7.952752 8.858067 5.865949 7.516791 4.663781 6.646737 6.126469 6.817018 4.252472 3.842119 2.773629 2.390748 6.950815 6.787074 2.443167 1.416159 6.300087 8.070186 6.889640 1.389507 0.000000 6.929444 5.391298 6.097692 6.175254 2.336202 4.763114 4.165645 5.067798 3.791765 4.539482 3.800981 5.488912 5.854751 6.466530 6.653210 2.439174 5.866290 7.411524 7.734156 2.819378 1.378225 2.457053 8.409740 8.549819 0.000000 7.456792 5.706499 5.991142 6.995739 1.340744 3.590947 2.746812 5.247610 2.496633 5.079861 4.310922 5.612046 5.761433 6.293825 6.372586 2.812151 6.526639 7.133914 7.270936 2.444630 2.417794 1.415117 7.956242 8.016103 1.420508 0.000000 1.469075 4.971110 4.628842 2.726916 10.151993 8.982047 10.360246 4.085647 9.209158 3.780702 4.843177 4.664999 4.466392 5.352439 5.250811 6.195722 2.426995 6.373517 6.203408 6.956154 6.961467 8.283069 7.184018 7.111410 8.255970 8.857873 0.000000 2.437910 5.185294 5.921117 3.153982 10.641469 9.972509 11.144774 4.910918 10.059255 4.416471 5.588033 5.225234 5.605203 6.111011 6.306810 6.849672 3.098931 7.013147 7.353812 7.772674 7.354736 9.018711 7.978184 8.126501 8.625960 9.396112 1.512586 0.000000 2.976223 2.451050 4.050162 2.868016 6.109980 6.168074 6.866007 2.109604 5.916863 1.134334 2.203028 2.601109 3.476343 4.032579 4.404935 2.711832 2.152524 5.200594 5.774144 3.716644 3.032513 4.719032 6.415351 6.650003 4.172895 4.902536 4.273089 4.545343 0.000000 3.731934 4.822122 2.275324 3.211885 6.162323 4.887611 6.174632 2.736897 5.003815 2.191402 1.117038 4.144450 2.777259 4.854166 4.237636 2.165659 2.825769 6.216262 5.235184 2.663621 3.415259 4.063138 6.939666 6.533457 4.568972 4.833601 4.870930 5.865536 3.130506 0.000000 3.904458 4.916239 3.883412 2.487419 6.114118 6.016103 6.822778 3.443885 5.802015 2.177633 1.115093 4.647283 4.094295 5.753273 5.498678 2.164408 2.597897 7.090676 6.673466 3.358927 2.704349 4.549335 8.048524 7.872807 4.051955 4.816770 4.916733 5.510685 2.605412 1.762265 0.000000 5.376749 4.867730 2.775286 5.448501 4.596103 2.432928 3.898076 3.169054 2.667664 3.498559 2.736087 4.085779 2.893197 4.340913 3.729690 2.166206 4.751903 5.463681 4.467018 1.097903 3.434051 2.168184 5.989240 5.572013 3.917127 3.430441 6.728881 7.720158 4.106945 2.473610 3.702027 0.000000 5.701380 3.072337 5.718299 7.436664 8.121110 6.759458 7.666709 4.238158 6.973270 5.468755 6.594987 2.914303 4.541686 2.158800 3.439373 6.562927 6.255961 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8.082800 8.793936 7.348303 8.017377 9.090300 6.980990 2.502247 4.331600 9.508316 0.000000 7.085552 6.310281 5.306214 8.904430 9.628521 6.374261 8.073908 5.693348 7.259075 7.143142 7.755354 5.342542 4.753135 3.865382 3.377485 7.876795 7.761214 3.430996 2.165479 7.131955 9.031035 7.661059 2.154501 1.091776 9.468237 8.842364 7.967870 9.033927 7.711985 7.382323 8.810993 6.333241 4.331307 2.502527 9.721935 2.482497 0.000000 7.691488 6.017482 7.141271 6.806584 2.528691 5.713872 4.813380 5.972920 4.657132 5.350363 4.693157 6.284384 6.862645 7.334043 7.634180 3.442003 6.595510 8.213281 8.742791 3.910268 2.165999 3.433012 9.269715 9.502415 1.091180 2.163217 8.969514 9.193249 4.822812 5.532944 4.781468 5.007857 8.269110 9.176250 2.504362 10.054882 10.435195 0.000000 2.098619 5.783028 4.667486 2.530349 10.373391 9.138821 10.568484 4.561019 9.389356 4.078370 4.829263 5.391464 4.784219 6.070018 5.760647 6.283636 2.612252 7.182820 6.654289 7.070669 7.086812 8.450380 7.923135 7.695331 8.429835 9.049636 1.104484 2.193133 4.707337 4.709442 4.744892 6.810105 7.665738 6.772920 6.783378 8.869875 8.504582 9.158105 0.000000 1.991150 5.176564 4.673178 3.734640 10.664777 9.142654 10.650756 4.319016 9.486598 4.375411 5.492696 4.745675 4.456568 5.138593 4.982533 6.788121 3.232421 6.023296 5.756464 7.378368 7.667015 8.693324 6.677727 6.562438 8.912412 9.383699 1.105470 2.200988 4.931841 5.399852 5.729396 7.021542 6.468429 6.025938 7.500926 7.524738 7.342033 9.681648 1.822031 0.000000 3.397212 6.194245 6.783234 4.047778 11.734480 10.989776 12.214952 5.938408 11.115729 5.487837 6.611286 6.225963 6.526086 7.008361 7.167889 7.911628 4.119089 7.833344 8.119160 8.826963 8.422171 10.092398 8.721822 8.848551 9.704301 10.484978 2.169134 1.096734 5.640565 6.820064 6.483868 8.732891 7.999977 8.489441 7.932191 9.490793 9.698818 10.257597 2.610778 2.558955 0.000000 2.636936 4.559996 6.114753 3.714411 10.450516 9.897480 10.981188 4.756864 9.946259 4.432069 5.785072 4.764625 5.586542 5.658356 6.086612 6.892610 3.395173 6.419126 7.162725 7.771207 7.329748 8.928933 7.457925 7.781020 8.515446 9.260240 2.172512 1.098240 4.372525 6.177633 5.838329 7.765552 6.458523 7.717253 6.904359 8.199036 8.719593 9.048444 3.104953 2.578414 1.772376 0.000000 2.789929 5.352956 6.169096 2.653525 10.305483 9.996820 11.026768 5.078130 9.973289 4.277058 5.296000 5.503604 5.917994 6.579175 6.788469 6.541055 2.944757 7.569023 7.931995 7.606800 6.885750 8.825960 8.623376 8.781081 8.173361 9.072089 2.170096 1.100749 4.281804 5.692963 5.024737 7.681958 7.715144 8.334898 6.295160 9.475614 9.731439 8.658168 2.503703 3.114026 1.770660 1.769015 0.000000 9.222204 7.121893 7.385007 8.938121 1.040682 3.663705 1.739693 6.821423 2.480985 6.905424 6.183746 6.997870 7.138763 7.389613 7.468307 4.699440 8.395740 7.979450 8.122804 3.960847 4.404652 2.554656 8.600962 8.665662 3.253499 1.992817 10.657871 11.244275 6.748123 6.559350 6.757129 4.673936 8.191880 8.435147 5.363225 9.240632 9.347114 3.561843 10.885050 11.089313 12.336597 11.044908 10.983730 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2269630 0.1349153 0.0993253</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="95">-18.77968 -18.77279 -14.23239 -14.05617 -10.03889 -10.03491 -10.03337 -10.00273 -9.97799 -9.97052 -9.96484 -9.94426 -9.94359 -9.93890 -9.93837 -9.93698 -9.93658 -9.93153 -9.93044 -9.92995 -9.92545 -9.91472 -9.89641 -1.18136 -1.04300 -1.02091 -1.01576 -1.01111 -0.99527 -0.96050 -0.89147 -0.82384 -0.81894 -0.76972 -0.75323 -0.72061 -0.71869 -0.71542 -0.68743 -0.65245 -0.63101 -0.62022 -0.61128 -0.58504 -0.57692 -0.56905 -0.55142 -0.53597 -0.51243 -0.50967 -0.50728 -0.49753 -0.48565 -0.48223 -0.47256 -0.45962 -0.44679 -0.44337 -0.43899 -0.43002 -0.42842 -0.41927 -0.41708 -0.41129 -0.40768 -0.40291 -0.40026 -0.39429 -0.38882 -0.38084 -0.37798 -0.36634 -0.35980 -0.35379 -0.35293 -0.35010 -0.34324 -0.34183 -0.33064 -0.32730 -0.31742 -0.31284 -0.30248 -0.28624 -0.27291 -0.27083 -0.26904 -0.26350 -0.26235 -0.26119 -0.25610 -0.25538 -0.23594 -0.22977 -0.21710</array>
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                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">34  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">35  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">36  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">37  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">38  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">39  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">40  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">41  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">42  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">43  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">44  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                     </list>
                  </module>
                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="312">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="312">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S|38  H  1S|2S|39  H  1S|2S|40  H  1S|2S|41  H  1S|2S|42  H  1S|2S|43  H  1S|2S|44  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="312">1.13233 0.85932 0.94815 0.88195 1.00257 1.19845 1.24327 0.16066 0.36201 0.46007 1.13244 0.85920 0.97565 0.83218 1.00514 1.29043 1.11477 0.34792 0.38358 0.21793 1.13242 0.85920 0.97263 0.84019 1.00566 1.28722 1.12279 0.35363 0.36759 0.22416 1.13244 0.85921 0.97295 0.83568 1.29174 1.09440 1.02792 0.40894 0.22139 0.35862 1.13224 0.85948 0.94437 0.89151 1.03452 1.20666 1.23264 0.24042 0.40507 0.45083 1.13260 0.85892 0.98326 0.90660 1.26582 1.09146 0.99360 0.37203 0.29953 0.26164 1.13254 0.85904 0.97005 0.92485 0.94537 1.26269 1.15785 0.19563 0.43241 0.38101 1.15926 0.83090 0.81916 0.76093 1.14372 0.94830 0.97080 0.45762 0.12904 0.07166 1.15947 0.83053 0.89821 0.56167 0.98416 1.01524 0.98988 0.11770 0.20814 0.18733 1.17433 0.81397 0.72873 0.63497 0.88133 0.76653 0.95701 0.06734 -0.01595 0.14976 1.17419 0.81413 0.71233 0.76470 0.85386 0.92945 0.91706 0.07339 0.26176 0.19362 1.17450 0.81383 0.79550 0.20285 0.73617 0.91286 0.86024 0.14747 0.15448 0.09508 1.17449 0.81377 0.79260 0.22969 0.73936 0.91832 0.85362 0.14684 0.11247 0.10365 1.17429 0.81374 0.75094 0.49199 0.79310 0.91839 0.92085 0.22585 -0.03502 -0.22900 1.17430 0.81374 0.75177 0.48816 0.79160 0.91533 0.92462 0.22370 -0.04568 -0.23670 1.17432 0.81391 0.75407 0.36979 0.90210 0.86581 0.84554 -0.14852 -0.13661 -0.04801 1.17454 0.81386 0.80578 0.21751 0.88932 0.84466 0.74289 0.03519 0.07835 0.15835 1.17436 0.81399 0.75502 0.55431 0.74081 0.92124 0.96395 0.21303 0.04018 0.18989 1.17436 0.81399 0.75504 0.55436 0.73996 0.92048 0.96533 0.21045 0.04065 0.19082 1.17434 0.81390 0.75079 0.59275 0.88883 0.88242 0.86050 0.14066 0.21769 0.22177 1.17440 0.81396 0.75653 0.55345 0.91803 0.86675 0.82976 0.13439 0.18951 0.15289 1.17421 0.81395 0.75325 0.34496 0.90450 0.83127 0.89533 -0.04463 0.05828 0.06215 1.17441 0.81412 0.75915 0.51519 0.74435 0.94126 0.92676 0.23303 0.11924 -0.01338 1.17441 0.81412 0.75948 0.51412 0.74346 0.93855 0.92982 0.23273 0.10565 -0.00077 1.17432 0.81405 0.75136 0.54085 0.91413 0.86344 0.86587 0.04799 0.15001 0.19718 1.17441 0.81390 0.77953 0.30650 0.80539 0.89887 0.84781 0.02290 0.08281 0.11330 1.17443 0.81418 0.75375 0.59603 0.67520 0.97019 0.93999 0.04859 0.17117 0.11166 1.17419 0.81439 0.72756 0.67177 0.92317 0.93269 0.88190 0.20633 0.21463 0.13827 0.49379 0.21963 0.50162 0.21304 0.50378 0.23223 0.50662 0.19485 0.51294 0.21708 0.51250 0.21604 0.51560 0.23394 0.51596 0.24187 0.51581 0.24170 0.51006 0.22337 0.51102 0.25640 0.51472 0.26298 0.51021 0.26315 0.50963 0.25563 0.50879 0.23443 0.43244 0.17466</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">3.9958 1.9437 1.1308</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">4.5851</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-161.0572 -141.9294 -168.3929</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">10.4345 -3.8066 -1.4490</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-3.9307 15.1971 -11.2664 10.4345 -3.8066 -1.4490</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">153.5189 120.6297 10.4402 4.2404 -37.0761 18.4464 -1.8112 5.7183 25.8798 -18.0334</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-7823.5343 -4238.6948 -1324.1374 -273.3278 -115.8146 60.0148 76.4237 -63.6524 148.9975 -2318.9166 -1618.5365 -888.3605 113.8111 -27.1613 -30.8450</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="3.635898"
                                 y3="-0.925329"
                                 z3="-0.145394">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.900528"
                                 y3="0.366189"
                                 z3="2.422004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="1.42381"
                                 y3="0.376204"
                                 z3="-2.255825">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="2.925428"
                                 y3="-3.089981"
                                 z3="-0.651063">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-5.104797"
                                 y3="-1.094319"
                                 z3="1.305411">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-3.767162"
                                 y3="0.779125"
                                 z3="-2.224393">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-5.421933"
                                 y3="0.463332"
                                 z3="-0.688257">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
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                                 x3="1.150021"
                                 y3="0.02771"
                                 z3="0.08231">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="-4.203448"
                                 y3="0.220235"
                                 z3="-1.154996">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.277496"
                                 y3="-1.428319"
                                 z3="0.124309">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a11"
                                 x3="0.186284"
                                 y3="-2.160493"
                                 z3="-0.714985">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.991288"
                                 y3="0.826109"
                                 z3="1.257536">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.255436"
                                 y3="0.824688"
                                 z3="-1.094357">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="0.962284"
                                 y3="2.24199"
                                 z3="0.778114">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.119146"
                                 y3="2.241406"
                                 z3="-0.630132">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-1.215496"
                                 y3="-1.864902"
                                 z3="-0.21634">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="2.682623"
                                 y3="-1.918104"
                                 z3="-0.284987">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="0.811057"
                                 y3="3.436168"
                                 z3="1.498097">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="1.127276"
                                 y3="3.43543"
                                 z3="-1.365656">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-2.059686"
                                 y3="-0.980645"
                                 z3="-0.90311">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-1.705616"
                                 y3="-2.473032"
                                 z3="0.983141">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-3.3637"
                                 y3="-0.704183"
                                 z3="-0.412954">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="0.819781"
                                 y3="4.650307"
                                 z3="0.762963">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="0.974926"
                                 y3="4.649755"
                                 z3="-0.646611">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-2.989631"
                                 y3="-2.211803"
                                 z3="1.474885">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-3.854782"
                                 y3="-1.318706"
                                 z3="0.788808">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="5.052414"
                                 y3="-1.306914"
                                 z3="-0.466624">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="5.728468"
                                 y3="-1.938425"
                                 z3="0.752155">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="1.156961"
                                 y3="-1.694687"
                                 z3="1.195968">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="0.301079"
                                 y3="-1.861457"
                                 z3="-1.770338">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="0.413179"
                                 y3="-3.239656"
                                 z3="-0.652727">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-1.740049"
                                 y3="-0.492903"
                                 z3="-1.829273">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="0.689911"
                                 y3="3.424388"
                                 z3="2.585634">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="1.244502"
                                 y3="3.423416"
                                 z3="-2.4536">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-1.060356"
                                 y3="-3.170994"
                                 z3="1.530384">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="0.702967"
                                 y3="5.603319"
                                 z3="1.289658">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="0.974649"
                                 y3="5.602298"
                                 z3="-1.186942">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-3.363516"
                                 y3="-2.681048"
                                 z3="2.388723">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="5.036547"
                                 y3="-1.997133"
                                 z3="-1.32788">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="5.513457"
                                 y3="-0.34865"
                                 z3="-0.752286">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="6.793457"
                                 y3="-2.13024"
                                 z3="0.524901">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="5.678048"
                                 y3="-1.265156"
                                 z3="1.624935">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="5.254457"
                                 y3="-2.899755"
                                 z3="1.010812">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-5.572405"
                                 y3="-0.43203"
                                 z3="0.67778">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a27" order="S"/>
                           <bond atomRefs2="a1 a17" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a5 a26" order="S"/>
                           <bond atomRefs2="a5 a44" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a10 a29" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a11 a31" order="S"/>
                           <bond atomRefs2="a11 a30" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a16 a21" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a18 a23" order="S"/>
                           <bond atomRefs2="a18 a33" order="S"/>
                           <bond atomRefs2="a19 a24" order="S"/>
                           <bond atomRefs2="a19 a34" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a32" order="S"/>
                           <bond atomRefs2="a21 a25" order="S"/>
                           <bond atomRefs2="a21 a35" order="S"/>
                           <bond atomRefs2="a22 a26" order="S"/>
                           <bond atomRefs2="a23 a24" order="S"/>
                           <bond atomRefs2="a23 a36" order="S"/>
                           <bond atomRefs2="a24 a37" order="S"/>
                           <bond atomRefs2="a25 a26" order="S"/>
                           <bond atomRefs2="a25 a38" order="S"/>
                           <bond atomRefs2="a27 a28" order="S"/>
                           <bond atomRefs2="a27 a39" order="S"/>
                           <bond atomRefs2="a27 a40" order="S"/>
                           <bond atomRefs2="a28 a41" order="S"/>
                           <bond atomRefs2="a28 a42" order="S"/>
                           <bond atomRefs2="a28 a43" order="S"/>
                        </bondArray>
                        <formula concise="C19H16N2O7"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">368.21249999999975</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C19H16N2O7/c1-2-28-19(25)15(10-11-7-8-16(22)14(9-11)21(26)27)20-17(23)12-5-3-4-6-13(12)18(20)24/h3-9,15,22H,2,10H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:28,27,23,24,18,19,21,25,20,11,16,14,15,22,10,26,12,13,17,8,9,5,2,3,4,6,7,1/E:(3,4)(5,6)(12,13)(17,18)(23,24)(26,27)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,19.3,23.1,24.1,25.1,26.1,27.1/rA:44OO1O1O1OO1O1NNCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;;;;s6s7;s8;s10;s2s8;s3s8;s12;s13s14;s11;s1s4s10;s14;s15;s16;s16;s9s20;s18;s19s23;s21;s5s22s25;s1;s27;s10;s11;s11;s20;s18;s19;s21;s23;s24;s25;s27;s27;s28;s28;s28;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="990">0.000000 3.967594 0.000000 3.322837 4.707017 0.000000 2.333707 5.048671 4.104212 0.000000 8.861892 6.280429 7.580735 8.502645 0.000000 7.876085 6.599004 5.206681 7.888987 4.214093 0.000000 9.179727 7.046749 7.023465 9.072258 2.549817 2.279848 0.000000 2.672025 2.377180 2.379766 3.661954 6.471296 5.483083 6.631299 0.000000 7.986674 6.234324 5.736043 7.876062 2.931567 1.283088 1.327271 5.497965 0.000000 2.426479 2.939689 2.990443 2.465361 6.499247 5.986467 7.008635 1.462202 5.864733 0.000000 3.708086 4.090839 3.215664 2.893259 5.763181 5.152612 6.191710 2.520457 5.013105 1.559242 0.000000 3.468387 1.255289 3.568360 4.766488 6.391603 5.896515 6.711715 1.429612 5.759572 2.539402 3.668605 0.000000 3.103174 3.563843 1.256382 4.279020 7.063571 5.148355 6.699460 1.425072 5.492582 2.561576 3.193480 2.366680 0.000000 4.246527 2.494959 3.591511 5.858873 6.943951 5.789878 6.787643 2.328610 5.874452 3.741388 4.713107 1.495127 2.366607 0.000000 4.073969 3.588840 2.492925 5.629101 7.321943 5.343776 6.778690 2.325721 5.717571 3.749818 4.500461 2.362774 1.497054 1.416956 0.000000 4.942050 4.051689 4.018457 4.340167 4.246903 4.187381 4.830890 3.044149 3.762543 2.553753 1.516907 3.779384 3.756370 4.753759 4.741682 0.000000 1.383409 3.965055 3.276074 1.251504 7.990738 7.255072 8.456814 2.503991 7.262739 1.543307 2.544673 3.573611 3.196067 4.625595 4.457029 3.899086 0.000000 5.450087 3.207239 4.881678 7.188885 7.453842 6.471237 7.243485 3.706337 6.521226 5.076228 6.050677 2.627311 3.706497 1.402607 2.460027 5.928538 5.945618 0.000000 5.176721 4.880372 3.199874 6.806246 8.154260 5.634617 7.223876 3.702658 6.228842 5.089068 5.711672 3.702457 2.627928 2.459120 1.402410 5.907879 5.678668 2.881159 0.000000 5.746031 4.651152 3.975628 5.418873 3.763401 2.785329 3.665507 3.505717 2.470076 3.520338 2.543976 4.152251 3.779661 4.726964 4.534435 1.402220 4.873438 5.789232 5.465564 0.000000 5.674571 4.113817 5.329386 4.949528 3.682273 5.011464 5.022631 3.901265 4.250233 3.275359 2.561366 4.270002 4.894771 5.421361 5.727814 1.431361 4.601385 6.443405 6.960751 2.431158 0.000000 7.008200 5.231283 5.242486 6.730666 2.477176 2.375773 2.382270 4.599416 1.452705 4.727972 3.848954 4.908997 4.913062 5.367747 5.368386 2.449634 6.168306 6.182493 6.181659 1.420260 2.797704 0.000000 6.312158 4.594846 5.267436 8.145261 8.270163 6.704505 7.654789 4.684095 6.966845 6.129199 6.998046 3.859858 4.274903 2.412577 2.798774 6.895603 6.907416 1.419377 2.470121 6.540241 7.560957 6.896003 0.000000 6.197866 5.269808 4.588497 7.981728 8.588818 6.321279 7.645108 4.682444 6.833349 6.134236 6.856100 4.271570 3.861386 2.797737 2.412719 6.886497 6.795864 2.469700 1.419444 6.401255 7.783026 6.895138 1.418086 0.000000 6.941034 4.761975 6.332017 6.346556 2.398211 4.820255 4.213268 4.908299 3.782120 4.543817 3.858056 5.012371 5.817377 5.994947 6.414375 2.475507 5.946249 6.807741 7.543794 2.834679 1.399552 2.444745 7.880799 8.203623 0.000000 7.558953 5.302751 6.325033 7.154152 1.371045 3.672595 2.795236 5.230681 2.503653 5.176277 4.393200 5.320181 5.852758 5.990224 6.279152 2.876540 6.652066 6.699400 7.215568 2.489828 2.447273 1.436325 7.581643 7.810827 1.420144 0.000000 1.501770 5.327439 4.381882 2.781621 10.312819 9.231806 10.625198 4.160675 9.406222 3.822819 4.946666 4.900536 4.399410 5.556370 5.299802 6.297673 2.454069 6.659284 6.221317 7.132947 7.009467 8.437840 7.410502 7.220817 8.322426 8.995242 0.000000 2.492149 5.604342 5.738949 3.339482 10.880176 10.315615 11.496725 5.027580 10.341180 4.523887 5.737388 5.508079 5.572469 6.339799 6.373975 7.011564 3.217647 7.322814 7.384742 8.019513 7.456861 9.249236 8.216247 8.243593 8.752276 9.603337 1.530124 0.000000 2.921694 2.411666 4.034188 2.913047 6.291425 6.485800 7.175597 2.051081 6.158566 1.110826 2.193383 2.526985 3.406249 3.963575 4.339228 2.766249 2.137940 5.151369 5.734187 3.906763 2.974132 4.899602 6.368684 6.609098 4.188010 5.042291 4.253133 4.599463 0.000000 3.825937 4.785130 2.550166 3.106325 6.266755 4.871286 6.271237 2.778841 5.000285 2.175013 1.102892 4.106995 2.929696 4.875456 4.336217 2.171387 2.807352 6.245604 5.376186 2.664793 3.461574 4.075829 7.006406 6.641739 4.634974 4.910701 4.958061 5.985436 3.091814 0.000000 3.999927 4.763780 4.082370 2.516704 6.235770 6.007994 6.911000 3.429125 5.791059 2.152155 1.104513 4.529212 4.174126 5.691859 5.526386 2.175538 2.651813 7.025025 6.750924 3.358702 2.784434 4.555319 8.026270 7.909387 4.142744 4.897302 5.029178 5.649708 2.521470 1.777935 0.000000 5.650066 5.077799 3.308670 5.468058 4.637831 2.425565 3.971470 3.503953 2.651708 3.714439 2.780872 4.327630 3.353964 4.645504 4.133930 2.181534 4.896533 5.746054 4.885519 1.094458 3.439734 2.164912 6.302779 5.934367 3.928553 3.465313 6.975455 8.033184 4.357640 2.458173 3.683110 0.000000 5.920928 3.069807 5.767994 7.609911 7.458976 7.071017 7.539288 4.244496 6.942900 5.472855 6.506813 2.933552 4.540990 2.177011 3.453236 6.281578 6.383853 1.094326 3.975437 6.255872 6.564000 6.516777 2.200426 3.468452 6.821982 6.810268 7.122704 7.583433 5.324870 6.860454 7.414381 6.382889 0.000000 5.473406 5.765108 3.058883 6.964122 8.651803 5.671119 7.504658 4.239173 6.451892 5.494182 5.943286 4.536810 2.932755 3.452447 2.176671 6.246858 5.941625 3.975418 1.094307 5.719915 7.435219 6.514356 3.468706 2.200406 8.069484 7.681382 6.389388 7.689744 6.286652 5.411725 6.952034 4.963354 5.069659 0.000000 5.468642 4.141463 5.752310 4.544419 4.551999 6.085112 6.095413 4.149022 5.347030 3.237207 2.759873 4.501169 5.312026 5.827295 6.221907 2.186547 4.344559 6.867155 7.537746 3.423183 1.096808 3.894498 8.080631 8.369336 2.155280 3.433617 6.695430 6.943558 2.684736 3.803045 2.634766 4.349879 6.904784 8.041812 0.000000 7.299638 5.361789 6.357106 9.180371 8.865028 7.456773 8.236870 5.722322 7.682893 7.150669 8.035070 4.786011 5.368805 3.409906 3.893746 7.856390 7.935386 2.179834 3.454052 7.469209 8.433426 7.695535 1.095119 2.175404 8.645561 8.302913 8.351858 9.078683 7.312714 8.077621 9.058424 7.270487 2.535245 4.365457 8.952979 0.000000 7.125797 6.359782 5.353159 8.924596 9.381693 6.842812 8.220336 5.719946 7.468622 7.158259 7.816981 5.365420 4.786750 3.892720 3.409767 7.842059 7.764479 3.453739 2.179576 7.254164 8.780890 7.693636 2.175408 1.095124 9.157565 8.667599 8.055075 9.122576 7.678378 7.516760 8.875854 6.703257 4.365397 2.534713 9.407218 2.491457 0.000000 7.648274 5.241071 7.337377 6.997024 2.592939 5.780707 4.857162 5.747079 4.656272 5.313745 4.743949 5.704739 6.764373 6.748548 7.310150 3.473677 6.654818 7.459263 8.466043 3.927787 2.183475 3.428905 8.596036 9.043008 1.093198 2.158019 8.992726 9.267902 4.778104 5.603461 4.881176 5.021465 7.331125 9.052425 2.506260 9.293814 10.010938 0.000000 2.123406 6.062473 4.421049 2.471684 10.516470 9.274515 10.763030 4.603662 9.503900 4.069750 4.891562 5.569487 4.723769 6.245397 5.813612 6.351460 2.575816 7.440542 6.693023 7.181239 7.143113 8.548272 8.145010 7.819335 8.504181 9.164952 1.103819 2.192886 4.638154 4.758028 4.834793 6.959622 7.975068 6.710379 6.835191 9.132266 8.618017 9.210968 0.000000 2.055749 5.645018 4.417155 3.771344 10.841469 9.464083 10.965681 4.458449 9.741871 4.458416 5.626983 5.086202 4.429951 5.455888 5.102281 6.918458 3.270347 6.442176 5.825295 7.600964 7.722676 8.890751 7.022545 6.752294 8.985217 9.543577 1.101105 2.199309 4.958484 5.522127 5.863503 7.334443 6.974533 5.945328 7.509408 7.920624 7.496898 9.700858 1.810041 0.000000 3.445473 6.675161 6.545824 4.155195 11.968741 11.293791 12.546479 6.058136 11.370080 5.574854 6.722572 6.553008 6.482536 7.292674 7.255563 8.047557 4.195221 8.229284 8.164343 9.040958 8.518318 10.299566 9.039762 9.010886 9.829442 10.682379 2.166154 1.105730 5.692989 6.891396 6.582215 9.002429 8.506102 8.396753 7.986021 9.873543 9.827567 10.341243 2.556805 2.538439 0.000000 2.723953 5.110900 5.987729 4.010869 10.788930 10.402327 11.469442 4.955222 10.371999 4.652242 6.036251 5.145298 5.596560 5.937643 6.177774 7.160372 3.612023 6.768023 7.193655 8.145212 7.509285 9.285520 7.703146 7.890845 8.720511 9.569578 2.183525 1.103439 4.561660 6.387115 6.066732 8.219251 6.913484 7.633707 7.003373 8.487626 8.785814 9.183572 3.109089 2.553087 1.789576 0.000000 2.802660 5.622682 6.006387 2.867471 10.519530 10.265979 11.321771 5.126262 10.192008 4.332116 5.404744 5.667234 5.856225 6.701823 6.798899 6.666116 3.042542 7.754042 7.925641 7.800177 6.973197 9.006679 8.759636 8.834961 8.285748 9.248093 2.181922 1.102609 4.275037 5.774842 5.130386 7.923517 7.956753 8.250114 6.341954 9.648632 9.768919 8.730173 2.516286 3.111870 1.787956 1.796801 0.000000 9.258176 6.751173 7.629306 9.002428 1.025283 3.626074 1.640236 6.764389 2.378773 6.944067 6.171700 6.708286 7.165140 7.061346 7.323576 4.672819 8.442798 7.508960 8.001163 3.890937 4.383034 2.478336 8.166851 8.393218 3.236308 1.936169 10.722027 11.401075 6.866381 6.521838 6.743904 4.579954 7.597926 8.434467 5.346723 8.728124 9.096935 3.586726 10.909724 11.178031 12.482862 11.320950 11.109524 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2277956 0.1279883 0.0989160</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= 294 296 296 296 296 MxSgAt= 44 MxSgA2= 44.</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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= 20100 NPrTT= 104832 LenC2= 16731 LenP2D= 51498.</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= 312 RedAO= T EigKep= 4.71D-04 NBF= 312</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312</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= 294 295 295 295 296 MxSgAt= 44 MxSgA2= 44.</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">-1367.29548609278</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1367.35775519778</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.062269105000</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1364.90903379878</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">2.448721399002</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1367.54647360640</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-2.637439807620</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1367.64507087144</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.098597265046</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1367.74251495038</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.097444078943</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1367.84028281119</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.097767860803</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1367.94470938432</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.104426573131</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1367.94767361183</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002964227512</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1367.94933887443</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001665262605</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1367.94940777986</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000068905427</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1367.94942353873</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000015758868</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1367.94947562909</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000052090361</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1367.94947603661</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000407521</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1367.94947228576</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000003750851</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1367.94948142182</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000009136060</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1367.94948405616</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002634340</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1367.94948423456</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000178401</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1367.94948424508</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000010513</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1367.94948424530</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000221</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1367.94948424527</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000028</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1367.94948424530</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000036</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">-1367.94948425</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">22</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.363218488113e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-8.435919321047e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.085783055551e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      314414 IEndB=      314414 NGot=   939524096 MDV=   939323979</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939323979 LenY=   939226194</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">1.57208041e+00 7.64703394e-01 4.44882567e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="44">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="44">8 8 8 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006657564 0.019776600 0.002701918</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003496635 -0.022065105 0.075191462</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000100769 -0.026083097 -0.075329671</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008828500 -0.065118828 -0.013089966</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.044323562 0.013182483 0.009267538</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.040920026 0.058653849 -0.066552748</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.090874237 0.011207846 0.031644266</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000897780 0.002369295 0.003655006</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.037493024 -0.056801704 0.029665116</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001922958 0.001292146 0.005306238</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001241375 -0.011768928 -0.016112906</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004365842 0.015416506 -0.080348962</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001796661 0.022167977 0.081053968</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000440019 -0.016312795 -0.010677858</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001045399 -0.015624583 0.012832576</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005768813 -0.008298116 -0.000897790</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.014249486 0.048506531 0.013024427</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000208278 0.011740652 0.010416075</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000625928 0.010658074 -0.011670168</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008815012 0.014564387 -0.007145946</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011059468 -0.002557550 -0.001519281</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.020137020 -0.010422942 -0.000462865</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000545503 0.005701926 0.017071929</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000716692 0.004144001 -0.017595837</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007666123 0.001806458 0.002454849</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004157230 -0.003159337 0.000825999</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004328073 0.008264916 -0.006260318</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003646210 -0.007979092 0.007891293</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002138092 0.006177645 -0.013229077</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000100509 0.000499555 0.009824003</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000360341 0.006227178 0.005611272</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001206341 -0.002227020 0.001129120</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000036924 -0.000657592 0.002478043</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000118452 -0.000872929 -0.002089386</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000941402 -0.001523180 0.000224007</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000036737 0.002600201 0.000332478</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000062845 0.002465745 -0.000490706</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002051140 0.000296171 0.000463774</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002590017 -0.000213950 0.000287693</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005818157 -0.005189479 -0.000906454</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005480265 0.000287777 -0.002047586</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000391225 0.004794980 0.001534598</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000913146 -0.001692467 -0.001547928</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.019773000 -0.014234205 0.003087805</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.090874237</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.022295071</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">-1367.98425549126</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1367.98434057282</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000085081560</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1367.98433324855</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000007324261</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1367.98434349964</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000010251084</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1367.98448916295</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000145663312</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1367.98448472490</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000004438047</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1367.98448500259</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000277683</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1367.98449287537</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000007872785</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1367.98449479882</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001923447</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1367.98449481258</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000013764</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1367.98449481288</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000301</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1367.98449481305</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000161</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1367.98449481303</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000011</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">-1367.98449481</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">13</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.361786008754e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-8.377554713186e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.057381422817e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      314414 IEndB=      314414 NGot=   939524096 MDV=   939323979</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939323979 LenY=   939226194</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="312">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312</array>
                     <array dataType="xsd:string" dictRef="x:label" size="312">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="312">-18.821755 -18.813354 -18.812991 -18.808051 -18.782679 -18.780433 -18.776652 -14.222910 -14.070156 -10.046531 -10.039012 -10.038525 -10.010572 -9.985533 -9.984023 -9.968104 -9.950404 -9.949642 -9.945307 -9.944775 -9.943588 -9.943455 -9.943290 -9.942221 -9.940892 -9.934624 -9.924376 -9.903122 -1.118133 -1.025315 -1.000210 -0.998833 -0.980894 -0.958188 -0.947409 -0.901267 -0.825043 -0.819558 -0.772322 -0.755173 -0.724248 -0.717328 -0.714592 -0.692370 -0.655752 -0.636006 -0.629399 -0.611223 -0.586021 -0.580132 -0.574283 -0.557700 -0.538360 -0.511296 -0.507471 -0.497828 -0.486977 -0.483018 -0.479408 -0.474903 -0.458473 -0.444238 -0.443355 -0.442224 -0.429955 -0.427628 -0.420017 -0.416638 -0.413824 -0.412253 -0.402278 -0.397380 -0.391274 -0.385922 -0.376906 -0.372760 -0.366509 -0.364038 -0.356488 -0.354281 -0.351539 -0.346149 -0.342081 -0.337141 -0.332692 -0.325342 -0.315550 -0.306502 -0.279895 -0.272482 -0.270506 -0.268894 -0.265771 -0.263466 -0.262272 -0.254567 -0.254389 -0.238471 -0.235764 -0.224863 -0.148248 -0.132030 -0.086610 -0.064649 -0.060521 -0.050413 -0.029531 0.001845 0.034759 0.041200 0.062447 0.071337 0.073637 0.080952 0.088622 0.089768 0.091801 0.098461 0.100954 0.104485 0.108564 0.113184 0.123020 0.127911 0.133706 0.135575 0.139702 0.145437 0.146824 0.151258 0.157985 0.160986 0.167256 0.170287 0.179095 0.182869 0.184659 0.189516 0.191568 0.193179 0.205030 0.210095 0.216254 0.220946 0.232905 0.235800 0.240583 0.244698 0.249050 0.252433 0.259872 0.262644 0.267346 0.276418 0.278857 0.283062 0.285735 0.291016 0.295575 0.300795 0.305420 0.309231 0.312979 0.321461 0.325917 0.329829 0.333526 0.335029 0.339672 0.344550 0.347069 0.352459 0.356023 0.361127 0.365865 0.367589 0.374157 0.382283 0.388512 0.393205 0.395313 0.406257 0.412530 0.414295 0.422031 0.428458 0.433365 0.442452 0.453030 0.462579 0.465313 0.471603 0.478008 0.478971 0.487209 0.494997 0.506759 0.512107 0.519926 0.524643 0.525803 0.545322 0.546483 0.557823 0.562909 0.570941 0.584804 0.591270 0.595006 0.602281 0.618152 0.623723 0.632226 0.653498 0.658071 0.662796 0.670938 0.685581 0.705159 0.710916 0.718916 0.723798 0.729772 0.738268 0.746333 0.765513 0.778705 0.784766 0.799730 0.816292 0.826821 0.834365 0.855474 0.857281 0.868473 0.879113 0.887116 0.892955 0.901281 0.907911 0.911252 0.922699 0.938130 0.951047 0.959433 0.967365 0.978805 0.989043 1.000495 1.000994 1.015836 1.033646 1.049892 1.056703 1.061778 1.069715 1.083605 1.098643 1.108228 1.113199 1.130648 1.144333 1.149709 1.161750 1.166266 1.190833 1.204776 1.237114 1.258246 1.284304 1.318187 1.323734 1.384443 1.410176 1.433013 1.456229 1.525070 1.556429 1.659551 1.678294 1.691244 1.738597 1.759258 1.779041 22.236322 22.274828 22.420987 22.459490 22.477884 22.520297 22.545688 22.550596 22.558581 22.570889 22.594221 22.605535 22.625167 22.654668 22.663544 22.669066 22.683516 22.752934 22.762595 31.339116 31.514311 41.434565 41.494366 41.513086 41.522667 41.544314 41.548700 41.551727</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="312">29.115524 29.116653 29.117177 29.115602 29.116957 29.116672 29.116805 22.046957 22.043519 15.956335 15.955369 15.955325 15.955993 15.953469 15.957090 15.959579 15.951077 15.950966 15.954637 15.954725 15.956148 15.954809 15.956215 15.954493 15.953266 15.953942 15.955584 15.956772 2.472024 2.468002 2.542445 2.395680 2.661551 2.836522 2.814150 2.205635 1.604078 1.595170 1.631207 1.744168 1.657100 1.670931 1.601457 1.702662 1.918990 1.672892 1.924366 1.635770 1.642677 1.589166 1.609394 1.799090 1.475721 1.582579 2.041394 1.611472 1.476658 1.644321 1.675625 1.714056 1.392204 1.756323 1.904560 1.651123 1.345123 1.590705 1.294067 1.564768 1.476249 1.674810 1.464848 1.976791 1.809441 1.874732 1.588955 1.487178 1.696144 1.458338 1.414668 1.500614 1.300638 1.554036 1.500812 1.397240 1.638148 1.698328 1.529037 1.852599 2.442392 2.243677 2.187296 2.375030 1.421694 1.264740 1.525460 2.487154 2.458339 2.250254 2.380301 1.795574 2.491056 1.929699 1.564311 2.189218 1.611933 1.937189 1.735424 2.165260 2.327441 2.671501 2.241262 1.851681 1.665111 1.531169 1.370677 1.503739 1.622644 1.485986 1.599822 1.377879 1.563382 1.347428 1.260747 1.609417 2.141894 1.949752 1.473538 1.377041 1.597514 1.442737 1.447540 1.754984 1.676706 2.214623 1.850322 1.731910 1.569207 1.537500 1.646334 1.388561 2.056579 1.920882 1.656995 1.646889 1.453366 1.693492 1.712289 1.672688 1.423587 1.354151 1.805066 1.670901 1.808371 1.601991 1.546740 1.648238 1.537922 1.433703 1.694058 1.842974 1.623158 2.071009 1.740100 1.630723 1.892226 2.202556 1.842767 2.313447 2.179980 1.606871 1.923667 2.007384 1.816016 2.080783 1.671258 1.864092 1.696747 1.750561 2.021442 1.931870 1.937985 2.171448 2.083395 2.457266 1.938584 2.118199 1.861940 2.106628 2.051626 1.958431 1.946011 2.304327 2.154558 1.978721 2.220234 2.268405 2.176027 2.401783 2.502035 2.908649 2.147134 2.483558 2.111584 1.973659 2.348785 2.088743 2.641184 2.349353 3.064269 2.452683 2.416087 2.285220 2.553219 2.388082 2.478640 2.269299 2.261346 2.554929 2.703503 2.532877 2.429726 2.578443 2.300390 2.498598 2.412973 2.568082 2.458572 2.476558 2.565057 2.586630 2.562607 2.689331 2.622725 2.761668 2.742790 2.684436 2.716243 2.739212 2.766975 2.789850 2.796365 2.692462 2.790687 2.905765 2.851964 2.829408 2.874968 3.022364 2.999929 2.813761 2.861152 2.826955 2.885717 2.746701 2.960033 2.593676 2.628732 2.891190 2.837235 2.887478 2.811659 2.874877 2.802835 2.716491 2.799494 2.873711 3.070544 3.183757 2.832053 2.895279 2.937899 2.828397 3.696791 3.170107 2.872748 3.206361 4.749428 4.083167 5.032890 5.170355 5.238251 5.231128 5.350068 5.234913 57.411461 57.408119 57.406909 57.406352 57.406037 57.411251 57.407451 57.403674 57.408517 57.400972 57.403168 57.381665 57.396027 57.395646 57.394055 57.388044 57.398394 57.383882 57.385961 80.065904 80.074094 105.851980 105.848920 105.843938 105.842763 105.839954 105.841193 105.839830</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.361786008754D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT13259S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Fri Mar  2 11:56:30 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="44">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="44">O O O O O O O N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="44">-0.248795 -0.159256 -0.165499 -0.203296 -0.397746 -0.165462 -0.261446 -0.291378 0.047661 -0.158042 -0.694472 0.107036 0.115195 0.174869 0.199168 0.607585 0.239547 -0.366786 -0.365450 -0.543639 -0.389667 0.206729 -0.214118 -0.211554 -0.319201 0.154582 -0.255191 -0.684891 0.286579 0.285344 0.263991 0.298536 0.269983 0.271455 0.250453 0.242172 0.242496 0.266567 0.232584 0.222305 0.226641 0.234743 0.256774 0.392892</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="95">-18.78043 -18.77665 -14.22291 -14.07016 -10.04653 -10.03901 -10.03852 -10.01057 -9.98553 -9.98402 -9.96810 -9.95040 -9.94964 -9.94531 -9.94477 -9.94359 -9.94346 -9.94329 -9.94222 -9.94089 -9.93462 -9.92438 -9.90312 -1.11813 -1.02532 -1.00021 -0.99883 -0.98089 -0.95819 -0.94741 -0.90127 -0.82504 -0.81956 -0.77232 -0.75517 -0.72425 -0.71733 -0.71459 -0.69237 -0.65575 -0.63601 -0.62940 -0.61122 -0.58602 -0.58013 -0.57428 -0.55770 -0.53836 -0.51130 -0.50747 -0.49783 -0.48698 -0.48302 -0.47941 -0.47490 -0.45847 -0.44424 -0.44335 -0.44222 -0.42996 -0.42763 -0.42002 -0.41664 -0.41382 -0.41225 -0.40228 -0.39738 -0.39127 -0.38592 -0.37691 -0.37276 -0.36651 -0.36404 -0.35649 -0.35428 -0.35154 -0.34615 -0.34208 -0.33714 -0.33269 -0.32534 -0.31555 -0.30650 -0.27990 -0.27248 -0.27051 -0.26889 -0.26577 -0.26347 -0.26227 -0.25457 -0.25439 -0.23847 -0.23576 -0.22486</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="212">-0.14825 -0.13203 -0.08661 -0.06465 -0.06052 -0.05041 -0.02953 0.00185 0.03476 0.04120 0.06245 0.07134 0.07364 0.08095 0.08862 0.08977 0.09180 0.09846 0.10095 0.10448 0.10856 0.11318 0.12302 0.12791 0.13371 0.13558 0.13970 0.14544 0.14682 0.15126 0.15798 0.16099 0.16726 0.17029 0.17909 0.18287 0.18466 0.18952 0.19157 0.19318 0.20503 0.21010 0.21625 0.22095 0.23291 0.23580 0.24058 0.24470 0.24905 0.25243 0.25987 0.26264 0.26735 0.27642 0.27886 0.28306 0.28574 0.29102 0.29558 0.30080 0.30542 0.30923 0.31298 0.32146 0.32592 0.32983 0.33353 0.33503 0.33967 0.34455 0.34707 0.35246 0.35602 0.36113 0.36587 0.36759 0.37416 0.38228 0.38851 0.39321 0.39531 0.40626 0.41253 0.41429 0.42203 0.42846 0.43336 0.44245 0.45303 0.46258 0.46531 0.47160 0.47801 0.47897 0.48721 0.49500 0.50676 0.51211 0.51993 0.52464 0.52580 0.54532 0.54648 0.55782 0.56291 0.57094 0.58480 0.59127 0.59501 0.60228 0.61815 0.62372 0.63223 0.65350 0.65807 0.66280 0.67094 0.68558 0.70516 0.71092 0.71892 0.72380 0.72977 0.73827 0.74633 0.76551 0.77871 0.78477 0.79973 0.81629 0.82682 0.83437 0.85547 0.85728 0.86847 0.87911 0.88712 0.89295 0.90128 0.90791 0.91125 0.92270 0.93813 0.95105 0.95943 0.96736 0.97881 0.98904 1.00050 1.00099 1.01584 1.03365 1.04989 1.05670 1.06178 1.06971 1.08361 1.09864 1.10823 1.11320 1.13065 1.14433 1.14971 1.16175 1.16627 1.19083 1.20478 1.23711 1.25825 1.28430 1.31819 1.32373 1.38444 1.41018 1.43301 1.45623 1.52507 1.55643 1.65955 1.67829 1.69124 1.73860 1.75926 1.77904 22.23632 22.27483 22.42099 22.45949 22.47788 22.52030 22.54569 22.55060 22.55858 22.57089 22.59422 22.60554 22.62517 22.65467 22.66354 22.66907 22.68352 22.75293 22.76260 31.33912 31.51431 41.43456 41.49437 41.51309 41.52267 41.54431 41.54870 41.55173</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="312">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312</array>
                        <array dataType="xsd:string"
                               delimiter="|"
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                        id="a26"
                        x3="-3.85478167"
                        y3="-1.31870584"
                        z3="0.78880802"/>
                  <atom elementType="C"
                        id="a27"
                        x3="5.05241387"
                        y3="-1.30691367"
                        z3="-0.46662432"/>
                  <atom elementType="C"
                        id="a28"
                        x3="5.72846835"
                        y3="-1.93842503"
                        z3="0.75215538"/>
                  <atom elementType="H"
                        id="a29"
                        x3="1.15696062"
                        y3="-1.6946874"
                        z3="1.19596767"/>
                  <atom elementType="H"
                        id="a30"
                        x3="0.30107936"
                        y3="-1.86145652"
                        z3="-1.77033763"/>
                  <atom elementType="H"
                        id="a31"
                        x3="0.41317901"
                        y3="-3.23965618"
                        z3="-0.65272719"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-1.74004852"
                        y3="-0.49290329"
                        z3="-1.82927283"/>
                  <atom elementType="H"
                        id="a33"
                        x3="0.68991128"
                        y3="3.42438764"
                        z3="2.58563354"/>
                  <atom elementType="H"
                        id="a34"
                        x3="1.24450223"
                        y3="3.42341599"
                        z3="-2.4535999"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-1.06035556"
                        y3="-3.17099405"
                        z3="1.53038358"/>
                  <atom elementType="H"
                        id="a36"
                        x3="0.70296722"
                        y3="5.60331932"
                        z3="1.2896581"/>
                  <atom elementType="H"
                        id="a37"
                        x3="0.97464915"
                        y3="5.60229783"
                        z3="-1.18694153"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-3.36351553"
                        y3="-2.68104842"
                        z3="2.38872281"/>
                  <atom elementType="H"
                        id="a39"
                        x3="5.03654659"
                        y3="-1.99713264"
                        z3="-1.32788038"/>
                  <atom elementType="H"
                        id="a40"
                        x3="5.51345673"
                        y3="-0.34864979"
                        z3="-0.7522858"/>
                  <atom elementType="H"
                        id="a41"
                        x3="6.79345702"
                        y3="-2.13024014"
                        z3="0.52490147"/>
                  <atom elementType="H"
                        id="a42"
                        x3="5.67804784"
                        y3="-1.26515585"
                        z3="1.62493497"/>
                  <atom elementType="H"
                        id="a43"
                        x3="5.25445653"
                        y3="-2.89975543"
                        z3="1.0108122"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-5.57240549"
                        y3="-0.43203048"
                        z3="0.67778049"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a27" order="S"/>
                  <bond atomRefs2="a1 a17" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a4 a17" order="S"/>
                  <bond atomRefs2="a5 a26" order="S"/>
                  <bond atomRefs2="a5 a44" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a17" order="S"/>
                  <bond atomRefs2="a10 a29" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a11 a31" order="S"/>
                  <bond atomRefs2="a11 a30" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a16 a21" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a18 a23" order="S"/>
                  <bond atomRefs2="a18 a33" order="S"/>
                  <bond atomRefs2="a19 a24" order="S"/>
                  <bond atomRefs2="a19 a34" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a32" order="S"/>
                  <bond atomRefs2="a21 a25" order="S"/>
                  <bond atomRefs2="a21 a35" order="S"/>
                  <bond atomRefs2="a22 a26" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a23 a36" order="S"/>
                  <bond atomRefs2="a24 a37" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a25 a38" order="S"/>
                  <bond atomRefs2="a27 a28" order="S"/>
                  <bond atomRefs2="a27 a39" order="S"/>
                  <bond atomRefs2="a27 a40" order="S"/>
                  <bond atomRefs2="a28 a41" order="S"/>
                  <bond atomRefs2="a28 a42" order="S"/>
                  <bond atomRefs2="a28 a43" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">368.21249999999975</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C19H16N2O7/c1-2-28-19(25)15(10-11-7-8-16(22)14(9-11)21(26)27)20-17(23)12-5-3-4-6-13(12)18(20)24/h3-9,15,22H,2,10H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:28,27,23,24,18,19,21,25,20,11,16,14,15,22,10,26,12,13,17,8,9,5,2,3,4,6,7,1/E:(3,4)(5,6)(12,13)(17,18)(23,24)(26,27)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,19.3,23.1,24.1,25.1,26.1,27.1/rA:44OO1O1O1OO1O1NNCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;;;;s6s7;s8;s10;s2s8;s3s8;s12;s13s14;s11;s1s4s10;s14;s15;s16;s16;s9s20;s18;s19s23;s21;s5s22s25;s1;s27;s10;s11;s11;s20;s18;s19;s21;s23;s24;s25;s27;s27;s28;s28;s28;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2028</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000267564</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">2-Mar-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">126</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C19H16N2O7)]</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="3.6359"
                        y3="-0.92533"
                        z3="-0.14539"/>
                  <atom elementType="O"
                        id="a2"
                        x3="0.90053"
                        y3="0.36619"
                        z3="2.4220"/>
                  <atom elementType="O"
                        id="a3"
                        x3="1.42381"
                        y3="0.3762"
                        z3="-2.25583"/>
                  <atom elementType="O"
                        id="a4"
                        x3="2.92543"
                        y3="-3.08998"
                        z3="-0.65106"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-5.1048"
                        y3="-1.09432"
                        z3="1.30541"/>
                  <atom elementType="O"
                        id="a6"
                        x3="-3.76716"
                        y3="0.77913"
                        z3="-2.22439"/>
                  <atom elementType="O"
                        id="a7"
                        x3="-5.42193"
                        y3="0.46333"
                        z3="-0.68826"/>
                  <atom elementType="N"
                        id="a8"
                        x3="1.15002"
                        y3="0.02771"
                        z3="0.08231"/>
                  <atom elementType="N"
                        id="a9"
                        x3="-4.20345"
                        y3="0.22024"
                        z3="-1.1550"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.2775"
                        y3="-1.42832"
                        z3="0.12431"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.18628"
                        y3="-2.16049"
                        z3="-0.71499"/>
                  <atom elementType="C"
                        id="a12"
                        x3="0.99129"
                        y3="0.82611"
                        z3="1.25754"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.25544"
                        y3="0.82469"
                        z3="-1.09436"/>
                  <atom elementType="C"
                        id="a14"
                        x3="0.96228"
                        y3="2.24199"
                        z3="0.77811"/>
                  <atom elementType="C"
                        id="a15"
                        x3="1.11915"
                        y3="2.24141"
                        z3="-0.63013"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-1.2155"
                        y3="-1.8649"
                        z3="-0.21634"/>
                  <atom elementType="C"
                        id="a17"
                        x3="2.68262"
                        y3="-1.9181"
                        z3="-0.28499"/>
                  <atom elementType="C"
                        id="a18"
                        x3="0.81106"
                        y3="3.43617"
                        z3="1.4981"/>
                  <atom elementType="C"
                        id="a19"
                        x3="1.12728"
                        y3="3.43543"
                        z3="-1.36566"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-2.05969"
                        y3="-0.98065"
                        z3="-0.90311"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-1.70562"
                        y3="-2.47303"
                        z3="0.98314"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-3.3637"
                        y3="-0.70418"
                        z3="-0.41295"/>
                  <atom elementType="C"
                        id="a23"
                        x3="0.81978"
                        y3="4.65031"
                        z3="0.76296"/>
                  <atom elementType="C"
                        id="a24"
                        x3="0.97493"
                        y3="4.64975"
                        z3="-0.64661"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-2.98963"
                        y3="-2.2118"
                        z3="1.47489"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-3.85478"
                        y3="-1.31871"
                        z3="0.78881"/>
                  <atom elementType="C"
                        id="a27"
                        x3="5.05241"
                        y3="-1.30691"
                        z3="-0.46662"/>
                  <atom elementType="C"
                        id="a28"
                        x3="5.72847"
                        y3="-1.93843"
                        z3="0.75216"/>
                  <atom elementType="H"
                        id="a29"
                        x3="1.15696"
                        y3="-1.69469"
                        z3="1.19597"/>
                  <atom elementType="H"
                        id="a30"
                        x3="0.30108"
                        y3="-1.86146"
                        z3="-1.77034"/>
                  <atom elementType="H"
                        id="a31"
                        x3="0.41318"
                        y3="-3.23966"
                        z3="-0.65273"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-1.74005"
                        y3="-0.4929"
                        z3="-1.82927"/>
                  <atom elementType="H"
                        id="a33"
                        x3="0.68991"
                        y3="3.42439"
                        z3="2.58563"/>
                  <atom elementType="H"
                        id="a34"
                        x3="1.2445"
                        y3="3.42342"
                        z3="-2.4536"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-1.06036"
                        y3="-3.17099"
                        z3="1.53038"/>
                  <atom elementType="H"
                        id="a36"
                        x3="0.70297"
                        y3="5.60332"
                        z3="1.28966"/>
                  <atom elementType="H"
                        id="a37"
                        x3="0.97465"
                        y3="5.6023"
                        z3="-1.18694"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-3.36352"
                        y3="-2.68105"
                        z3="2.38872"/>
                  <atom elementType="H"
                        id="a39"
                        x3="5.03655"
                        y3="-1.99713"
                        z3="-1.32788"/>
                  <atom elementType="H"
                        id="a40"
                        x3="5.51346"
                        y3="-0.34865"
                        z3="-0.75229"/>
                  <atom elementType="H"
                        id="a41"
                        x3="6.79346"
                        y3="-2.13024"
                        z3="0.5249"/>
                  <atom elementType="H"
                        id="a42"
                        x3="5.67805"
                        y3="-1.26516"
                        z3="1.62494"/>
                  <atom elementType="H"
                        id="a43"
                        x3="5.25446"
                        y3="-2.89976"
                        z3="1.01081"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-5.5724"
                        y3="-0.43203"
                        z3="0.67778"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a27" order="S"/>
                  <bond atomRefs2="a1 a17" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a4 a17" order="S"/>
                  <bond atomRefs2="a5 a26" order="S"/>
                  <bond atomRefs2="a5 a44" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a17" order="S"/>
                  <bond atomRefs2="a10 a29" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a11 a31" order="S"/>
                  <bond atomRefs2="a11 a30" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a16 a21" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a18 a23" order="S"/>
                  <bond atomRefs2="a18 a33" order="S"/>
                  <bond atomRefs2="a19 a24" order="S"/>
                  <bond atomRefs2="a19 a34" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a32" order="S"/>
                  <bond atomRefs2="a21 a25" order="S"/>
                  <bond atomRefs2="a21 a35" order="S"/>
                  <bond atomRefs2="a22 a26" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a23 a36" order="S"/>
                  <bond atomRefs2="a24 a37" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a25 a38" order="S"/>
                  <bond atomRefs2="a27 a28" order="S"/>
                  <bond atomRefs2="a27 a39" order="S"/>
                  <bond atomRefs2="a27 a40" order="S"/>
                  <bond atomRefs2="a28 a41" order="S"/>
                  <bond atomRefs2="a28 a42" order="S"/>
                  <bond atomRefs2="a28 a43" order="S"/>
               </bondArray>
               <formula concise="C19H16N2O7"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">368.21249999999975</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/C19H16N2O7/c1-2-28-19(25)15(10-11-7-8-16(22)14(9-11)21(26)27)20-17(23)12-5-3-4-6-13(12)18(20)24/h3-9,15,22H,2,10H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:28,27,23,24,18,19,21,25,20,11,16,14,15,22,10,26,12,13,17,8,9,5,2,3,4,6,7,1/E:(3,4)(5,6)(12,13)(17,18)(23,24)(26,27)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,19.3,23.1,24.1,25.1,26.1,27.1/rA:44OO1O1O1OO1O1NNCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;;;;s6s7;s8;s10;s2s8;s3s8;s12;s13s14;s11;s1s4s10;s14;s15;s16;s16;s9s20;s18;s19s23;s21;s5s22s25;s1;s27;s10;s11;s11;s20;s18;s19;s21;s23;s24;s25;s27;s27;s28;s28;s28;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-346.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=000267564-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">000267564</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="44">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="44">16 16 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="44">15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="44">0 0 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="44">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000192 0.000051 0.067310 0.020416</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">-4.338479e-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">2590.4027934861</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">312</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">736</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">312</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">100</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">100</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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="3.635898"
                                 y3="-0.925329"
                                 z3="-0.145394">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.900528"
                                 y3="0.366189"
                                 z3="2.422004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="1.42381"
                                 y3="0.376204"
                                 z3="-2.255825">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="2.925428"
                                 y3="-3.089981"
                                 z3="-0.651063">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-5.104797"
                                 y3="-1.094319"
                                 z3="1.305411">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-3.767162"
                                 y3="0.779125"
                                 z3="-2.224393">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-5.421933"
                                 y3="0.463332"
                                 z3="-0.688257">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="1.150021"
                                 y3="0.02771"
                                 z3="0.08231">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="-4.203448"
                                 y3="0.220235"
                                 z3="-1.154996">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.277496"
                                 y3="-1.428319"
                                 z3="0.124309">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.186284"
                                 y3="-2.160493"
                                 z3="-0.714985">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.991288"
                                 y3="0.826109"
                                 z3="1.257536">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.255436"
                                 y3="0.824688"
                                 z3="-1.094357">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="0.962284"
                                 y3="2.24199"
                                 z3="0.778114">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.119146"
                                 y3="2.241406"
                                 z3="-0.630132">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-1.215496"
                                 y3="-1.864902"
                                 z3="-0.21634">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="2.682623"
                                 y3="-1.918104"
                                 z3="-0.284987">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="0.811057"
                                 y3="3.436168"
                                 z3="1.498097">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="1.127276"
                                 y3="3.43543"
                                 z3="-1.365656">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-2.059686"
                                 y3="-0.980645"
                                 z3="-0.90311">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-1.705616"
                                 y3="-2.473032"
                                 z3="0.983141">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-3.3637"
                                 y3="-0.704183"
                                 z3="-0.412954">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="0.819781"
                                 y3="4.650307"
                                 z3="0.762963">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="0.974926"
                                 y3="4.649755"
                                 z3="-0.646611">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-2.989631"
                                 y3="-2.211803"
                                 z3="1.474885">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-3.854782"
                                 y3="-1.318706"
                                 z3="0.788808">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="5.052414"
                                 y3="-1.306914"
                                 z3="-0.466624">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="5.728468"
                                 y3="-1.938425"
                                 z3="0.752155">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="1.156961"
                                 y3="-1.694687"
                                 z3="1.195968">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="0.301079"
                                 y3="-1.861457"
                                 z3="-1.770338">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="0.413179"
                                 y3="-3.239656"
                                 z3="-0.652727">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-1.740049"
                                 y3="-0.492903"
                                 z3="-1.829273">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="0.689911"
                                 y3="3.424388"
                                 z3="2.585634">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="1.244502"
                                 y3="3.423416"
                                 z3="-2.4536">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-1.060356"
                                 y3="-3.170994"
                                 z3="1.530384">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="0.702967"
                                 y3="5.603319"
                                 z3="1.289658">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="0.974649"
                                 y3="5.602298"
                                 z3="-1.186942">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-3.363516"
                                 y3="-2.681048"
                                 z3="2.388723">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="5.036547"
                                 y3="-1.997133"
                                 z3="-1.32788">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="5.513457"
                                 y3="-0.34865"
                                 z3="-0.752286">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="6.793457"
                                 y3="-2.13024"
                                 z3="0.524901">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="5.678048"
                                 y3="-1.265156"
                                 z3="1.624935">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="5.254457"
                                 y3="-2.899755"
                                 z3="1.010812">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-5.572405"
                                 y3="-0.43203"
                                 z3="0.67778">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a27" order="S"/>
                           <bond atomRefs2="a1 a17" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a5 a26" order="S"/>
                           <bond atomRefs2="a5 a44" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a10 a29" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a11 a31" order="S"/>
                           <bond atomRefs2="a11 a30" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a16 a21" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a18 a23" order="S"/>
                           <bond atomRefs2="a18 a33" order="S"/>
                           <bond atomRefs2="a19 a24" order="S"/>
                           <bond atomRefs2="a19 a34" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a32" order="S"/>
                           <bond atomRefs2="a21 a25" order="S"/>
                           <bond atomRefs2="a21 a35" order="S"/>
                           <bond atomRefs2="a22 a26" order="S"/>
                           <bond atomRefs2="a23 a24" order="S"/>
                           <bond atomRefs2="a23 a36" order="S"/>
                           <bond atomRefs2="a24 a37" order="S"/>
                           <bond atomRefs2="a25 a26" order="S"/>
                           <bond atomRefs2="a25 a38" order="S"/>
                           <bond atomRefs2="a27 a28" order="S"/>
                           <bond atomRefs2="a27 a39" order="S"/>
                           <bond atomRefs2="a27 a40" order="S"/>
                           <bond atomRefs2="a28 a41" order="S"/>
                           <bond atomRefs2="a28 a42" order="S"/>
                           <bond atomRefs2="a28 a43" order="S"/>
                        </bondArray>
                        <formula concise="C19H16N2O7"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">368.21249999999975</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C19H16N2O7/c1-2-28-19(25)15(10-11-7-8-16(22)14(9-11)21(26)27)20-17(23)12-5-3-4-6-13(12)18(20)24/h3-9,15,22H,2,10H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:28,27,23,24,18,19,21,25,20,11,16,14,15,22,10,26,12,13,17,8,9,5,2,3,4,6,7,1/E:(3,4)(5,6)(12,13)(17,18)(23,24)(26,27)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,19.3,23.1,24.1,25.1,26.1,27.1/rA:44OO1O1O1OO1O1NNCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;;;;s6s7;s8;s10;s2s8;s3s8;s12;s13s14;s11;s1s4s10;s14;s15;s16;s16;s9s20;s18;s19s23;s21;s5s22s25;s1;s27;s10;s11;s11;s20;s18;s19;s21;s23;s24;s25;s27;s27;s28;s28;s28;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="990">0.000000 3.967594 0.000000 3.322836 4.707017 0.000000 2.333707 5.048670 4.104212 0.000000 8.861893 6.280429 7.580735 8.502645 0.000000 7.876084 6.599004 5.206681 7.888987 4.214093 0.000000 9.179727 7.046749 7.023465 9.072257 2.549816 2.279848 0.000000 2.672025 2.377180 2.379765 3.661953 6.471296 5.483082 6.631298 0.000000 7.986674 6.234325 5.736042 7.876062 2.931567 1.283087 1.327271 5.497965 0.000000 2.426479 2.939688 2.990443 2.465360 6.499248 5.986467 7.008634 1.462202 5.864733 0.000000 3.708086 4.090839 3.215663 2.893258 5.763182 5.152611 6.191710 2.520456 5.013105 1.559242 0.000000 3.468387 1.255289 3.568360 4.766488 6.391603 5.896515 6.711715 1.429613 5.759573 2.539402 3.668605 0.000000 3.103174 3.563843 1.256382 4.279020 7.063571 5.148354 6.699459 1.425072 5.492582 2.561576 3.193480 2.366681 0.000000 4.246527 2.494958 3.591511 5.858873 6.943952 5.789878 6.787643 2.328610 5.874453 3.741388 4.713107 1.495127 2.366607 0.000000 4.073969 3.588839 2.492925 5.629101 7.321943 5.343776 6.778690 2.325721 5.717571 3.749818 4.500461 2.362775 1.497054 1.416955 0.000000 4.942050 4.051689 4.018456 4.340168 4.246903 4.187380 4.830889 3.044149 3.762543 2.553753 1.516907 3.779384 3.756370 4.753759 4.741681 0.000000 1.383409 3.965055 3.276074 1.251504 7.990738 7.255072 8.456813 2.503990 7.262739 1.543306 2.544673 3.573611 3.196068 4.625595 4.457029 3.899086 0.000000 5.450087 3.207239 4.881678 7.188885 7.453843 6.471236 7.243484 3.706337 6.521226 5.076228 6.050677 2.627311 3.706497 1.402607 2.460027 5.928537 5.945618 0.000000 5.176721 4.880371 3.199875 6.806246 8.154260 5.634617 7.223875 3.702658 6.228842 5.089068 5.711672 3.702457 2.627927 2.459120 1.402410 5.907878 5.678669 2.881159 0.000000 5.746031 4.651152 3.975628 5.418873 3.763401 2.785328 3.665506 3.505717 2.470076 3.520339 2.543976 4.152252 3.779661 4.726964 4.534435 1.402220 4.873438 5.789231 5.465564 0.000000 5.674570 4.113817 5.329386 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11.178031 12.482862 11.320949 11.109524 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C19H16N2O7</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="3.618532"
                                 y3="-0.879924"
                                 z3="-0.178724">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.906998"
                                 y3="0.240265"
                                 z3="2.492337">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="1.374663"
                                 y3="0.531403"
                                 z3="-2.182333">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="2.913629"
                                 y3="-3.014932"
                                 z3="-0.804056">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-5.103306"
                                 y3="-1.187389"
                                 z3="1.360155">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-3.81764"
                                 y3="0.900523"
                                 z3="-2.067127">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-5.45236"
                                 y3="0.484054"
                                 z3="-0.53352">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="1.1305"
                                 y3="0.042934"
                                 z3="0.133928">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="-4.238225"
                                 y3="0.276455"
                                 z3="-1.027915">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.266204"
                                 y3="-1.412225"
                                 z3="0.087754">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.169016"
                                 y3="-2.099775"
                                 z3="-0.780974">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.981485"
                                 y3="0.769111"
                                 z3="1.356325">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.217704"
                                 y3="0.90905"
                                 z3="-0.994376">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="0.939265"
                                 y3="2.210781"
                                 z3="0.962356">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.079403"
                                 y3="2.294831"
                                 z3="-0.445145">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-1.228299"
                                 y3="-1.842775"
                                 z3="-0.249494">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="2.668959"
                                 y3="-1.868362"
                                 z3="-0.366132">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="0.790247"
                                 y3="3.35913"
                                 z3="1.753806">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="1.072454"
                                 y3="3.530483"
                                 z3="-1.108373">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-2.08527"
                                 y3="-0.924359"
                                 z3="-0.872659">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-1.700908"
                                 y3="-2.524049"
                                 z3="0.917253">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-3.384826"
                                 y3="-0.685361"
                                 z3="-0.351918">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="0.78379"
                                 y3="4.614841"
                                 z3="1.092158">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="0.922195"
                                 y3="4.698992"
                                 z3="-0.316647">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-2.980366"
                                 y3="-2.30023"
                                 z3="1.438442">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-3.858336"
                                 y3="-1.373158"
                                 z3="0.816737">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="5.033144"
                                 y3="-1.23322"
                                 z3="-0.538401">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="5.726964"
                                 y3="-1.931968"
                                 z3="0.632771">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="1.159815"
                                 y3="-1.742529"
                                 z3="1.142986">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="0.269686"
                                 y3="-1.737865"
                                 z3="-1.81792">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="0.402368"
                                 y3="-3.179347"
                                 z3="-0.785651">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-1.779245"
                                 y3="-0.380526"
                                 z3="-1.771788">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="0.682082"
                                 y3="3.282012"
                                 z3="2.840041">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="1.176821"
                                 y3="3.583849"
                                 z3="-2.196384">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-1.045496"
                                 y3="-3.249406"
                                 z3="1.414525">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="0.66817"
                                 y3="5.534149"
                                 z3="1.675931">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="0.91044"
                                 y3="5.681943"
                                 z3="-0.799311">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-3.340879"
                                 y3="-2.825194"
                                 z3="2.326995">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="5.010726"
                                 y3="-1.871119"
                                 z3="-1.438955">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="5.485663"
                                 y3="-0.256918"
                                 z3="-0.771843">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="6.790185"
                                 y3="-2.103531"
                                 z3="0.382241">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="5.683327"
                                 y3="-1.312072"
                                 z3="1.544584">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="5.261174"
                                 y3="-2.909803"
                                 z3="0.839225">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-5.581845"
                                 y3="-0.491795"
                                 z3="0.778473">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a27" order="S"/>
                           <bond atomRefs2="a1 a17" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a5 a26" order="S"/>
                           <bond atomRefs2="a5 a44" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a10 a29" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a11 a31" order="S"/>
                           <bond atomRefs2="a11 a30" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a16 a21" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a18 a23" order="S"/>
                           <bond atomRefs2="a18 a33" order="S"/>
                           <bond atomRefs2="a19 a24" order="S"/>
                           <bond atomRefs2="a19 a34" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a32" order="S"/>
                           <bond atomRefs2="a21 a25" order="S"/>
                           <bond atomRefs2="a21 a35" order="S"/>
                           <bond atomRefs2="a22 a26" order="S"/>
                           <bond atomRefs2="a23 a24" order="S"/>
                           <bond atomRefs2="a23 a36" order="S"/>
                           <bond atomRefs2="a24 a37" order="S"/>
                           <bond atomRefs2="a25 a26" order="S"/>
                           <bond atomRefs2="a25 a38" order="S"/>
                           <bond atomRefs2="a27 a28" order="S"/>
                           <bond atomRefs2="a27 a39" order="S"/>
                           <bond atomRefs2="a27 a40" order="S"/>
                           <bond atomRefs2="a28 a41" order="S"/>
                           <bond atomRefs2="a28 a42" order="S"/>
                           <bond atomRefs2="a28 a43" order="S"/>
                        </bondArray>
                        <formula concise="C19H16N2O7"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">368.21249999999975</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C19H16N2O7/c1-2-28-19(25)15(10-11-7-8-16(22)14(9-11)21(26)27)20-17(23)12-5-3-4-6-13(12)18(20)24/h3-9,15,22H,2,10H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:28,27,23,24,18,19,21,25,20,11,16,14,15,22,10,26,12,13,17,8,9,5,2,3,4,6,7,1/E:(3,4)(5,6)(12,13)(17,18)(23,24)(26,27)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,19.3,23.1,24.1,25.1,26.1,27.1/rA:44OO1O1O1OO1O1NNCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;;;;s6s7;s8;s10;s2s8;s3s8;s12;s13s14;s11;s1s4s10;s14;s15;s16;s16;s9s20;s18;s19s23;s21;s5s22s25;s1;s27;s10;s11;s11;s20;s18;s19;s21;s23;s24;s25;s27;s27;s28;s28;s28;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2277956 0.1279883 0.0989160</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= 20100 NPrTT= 104832 LenC2= 16731 LenP2D= 51498.</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= 312 RedAO= T EigKep= 4.71D-04 NBF= 312</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312</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= 293 294 295 295 295 MxSgAt= 44 MxSgA2= 44.</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">-1367.30142405014</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1367.35747002634</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.056045976195</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1364.90843473686</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">2.449035289480</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1367.28868087148</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-2.380246134623</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1367.34043608793</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.051755216447</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1367.79514706867</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.454710980741</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1367.44608652710</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.349060541569</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1367.89988738719</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.453800860096</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1367.95801522297</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.058127835777</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1367.98338752891</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.025372305937</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1367.98415098920</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000763460292</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1367.98441775607</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000266766871</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1367.98442891824</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000011162171</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1367.98443235307</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003434823</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1367.98449708355</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000064730488</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1367.98447149288</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000025590670</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1367.98450335234</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000031859461</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1367.98449980451</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000003547836</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1367.98450332564</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003521133</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1367.98450683154</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003505900</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1367.98450685902</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000027475</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1367.98450686138</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002361</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1367.98450686149</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000115</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1367.98450686157</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000077</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">-1367.98450686</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">24</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.361785988133e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-8.377554779116e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.057381490636e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      314926 IEndB=      314926 NGot=   939524096 MDV=   939323467</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939323467 LenY=   939225682</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    44.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     45 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=11111111111111111111111111111111111111111111</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= 939523340 using IRadAn= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Generate precomputed XC quadrature information.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">IRaf= 710000000 NMat= 135 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 135 NMatS0= 135 NMatT0= 0 NMatD0= 135 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Integrals replicated using symmetry in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">132 vectors produced by pass 0 Test12= 2.12D-14 1.00D-09 XBig12= 7.01D+02 1.18D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 132 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">132 vectors produced by pass 1 Test12= 2.12D-14 1.00D-09 XBig12= 4.71D+02 7.66D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">132 vectors produced by pass 2 Test12= 2.12D-14 1.00D-09 XBig12= 1.45D+00 9.88D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">132 vectors produced by pass 3 Test12= 2.12D-14 1.00D-09 XBig12= 1.64D-03 3.68D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">114 vectors produced by pass 4 Test12= 2.12D-14 1.00D-09 XBig12= 4.84D-07 6.09D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">26 vectors produced by pass 5 Test12= 2.12D-14 1.00D-09 XBig12= 3.98D-11 8.55D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 2.12D-14 1.00D-09 XBig12= 7.67D-15 9.34D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 2.84D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 671 with 135 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 245.08 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">247.017 -27.801 266.266 -15.977 -23.078 221.943</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">426.356 -71.636 546.832 -78.351 -104.515 615.224</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">PT8443.600S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Fri Mar  2 12:31:56 2018</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="100">-18.82176 -18.81335 -18.81299 -18.80805 -18.78268 -18.78044 -18.77665 -14.22291 -14.07015 -10.04653 -10.03901 -10.03853 -10.01057 -9.98553 -9.98402 -9.96811 -9.95040 -9.94964 -9.94531 -9.94478 -9.94359 -9.94345 -9.94329 -9.94221 -9.94089 -9.93462 -9.92438 -9.90312 -1.11813 -1.02531 -1.00021 -0.99883 -0.98090 -0.95819 -0.94741 -0.90127 -0.82504 -0.81956 -0.77232 -0.75517 -0.72425 -0.71733 -0.71459 -0.69237 -0.65575 -0.63600 -0.62940 -0.61122 -0.58602 -0.58013 -0.57428 -0.55770 -0.53836 -0.51130 -0.50747 -0.49783 -0.48698 -0.48302 -0.47941 -0.47490 -0.45847 -0.44424 -0.44335 -0.44222 -0.42996 -0.42763 -0.42002 -0.41664 -0.41382 -0.41225 -0.40228 -0.39738 -0.39127 -0.38592 -0.37691 -0.37276 -0.36651 -0.36404 -0.35649 -0.35428 -0.35154 -0.34615 -0.34208 -0.33714 -0.33269 -0.32534 -0.31555 -0.30650 -0.27989 -0.27248 -0.27051 -0.26889 -0.26577 -0.26347 -0.26227 -0.25457 -0.25439 -0.23847 -0.23577 -0.22486</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="212">-0.14825 -0.13203 -0.08661 -0.06465 -0.06052 -0.05041 -0.02953 0.00185 0.03476 0.04120 0.06245 0.07134 0.07364 0.08095 0.08862 0.08977 0.09180 0.09847 0.10096 0.10448 0.10857 0.11318 0.12302 0.12791 0.13371 0.13558 0.13970 0.14543 0.14682 0.15126 0.15798 0.16099 0.16725 0.17028 0.17909 0.18288 0.18466 0.18952 0.19157 0.19318 0.20503 0.21010 0.21625 0.22094 0.23291 0.23580 0.24058 0.24470 0.24907 0.25245 0.25987 0.26265 0.26735 0.27643 0.27887 0.28306 0.28574 0.29102 0.29558 0.30080 0.30542 0.30922 0.31298 0.32146 0.32592 0.32983 0.33352 0.33502 0.33967 0.34455 0.34707 0.35246 0.35603 0.36112 0.36587 0.36758 0.37415 0.38230 0.38853 0.39321 0.39532 0.40626 0.41254 0.41429 0.42203 0.42846 0.43336 0.44245 0.45303 0.46261 0.46531 0.47160 0.47802 0.47898 0.48722 0.49499 0.50676 0.51212 0.51993 0.52464 0.52581 0.54532 0.54648 0.55783 0.56290 0.57095 0.58480 0.59127 0.59500 0.60228 0.61815 0.62374 0.63222 0.65350 0.65807 0.66280 0.67095 0.68558 0.70516 0.71092 0.71892 0.72380 0.72977 0.73827 0.74632 0.76552 0.77869 0.78477 0.79973 0.81630 0.82682 0.83436 0.85548 0.85728 0.86847 0.87912 0.88712 0.89296 0.90129 0.90792 0.91125 0.92270 0.93814 0.95105 0.95943 0.96737 0.97881 0.98906 1.00051 1.00100 1.01584 1.03365 1.04989 1.05671 1.06177 1.06972 1.08361 1.09864 1.10823 1.11319 1.13065 1.14433 1.14971 1.16175 1.16626 1.19084 1.20478 1.23713 1.25826 1.28431 1.31819 1.32372 1.38444 1.41018 1.43301 1.45623 1.52507 1.55643 1.65956 1.67828 1.69124 1.73860 1.75925 1.77904 22.23632 22.27483 22.42099 22.45949 22.47788 22.52030 22.54569 22.55060 22.55858 22.57089 22.59422 22.60553 22.62517 22.65467 22.66354 22.66906 22.68352 22.75294 22.76260 31.33912 31.51432 41.43456 41.49437 41.51309 41.52267 41.54431 41.54870 41.55172</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="44">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="44">O O O O O O O N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="44">-0.258964 -0.199771 -0.196223 -0.229859 -0.376420 -0.185929 -0.273998 -0.264870 0.023221 -0.154302 -0.646246 0.095550 0.107794 0.182109 0.207636 0.597541 0.250900 -0.355119 -0.354987 -0.557644 -0.362803 0.276973 -0.210501 -0.208088 -0.309652 0.123264 -0.255798 -0.663414 0.287317 0.272668 0.262856 0.300009 0.270977 0.272192 0.244284 0.241094 0.241307 0.265393 0.239872 0.228084 0.222120 0.231702 0.249811 0.369913</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="28">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="28">O O O O O O O N N C C C C C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="28">-0.258964 -0.199771 -0.196223 -0.229859 -0.006507 -0.185929 -0.273998 -0.264870 0.023221 0.133015 -0.110723 0.095550 0.107794 0.182109 0.207636 0.597541 0.250900 -0.084142 -0.082795 -0.257635 -0.118519 0.276973 0.030594 0.033219 -0.044258 0.123264 0.212158 0.040219</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">1.88370486e+00 7.50700637e-01 7.58008646e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.47017331e+02 -2.78014188e+01 2.66266252e+02 -1.59774453e+01 -2.30780306e+01 2.21943397e+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">-4.0975 -0.0006 -0.0005 0.0001 3.4772 5.4674 13.5867 15.6417 21.6299</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="126">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="126">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="126">13.3623 15.6312 21.5750 35.0909 40.1607 47.5371 68.0220 85.0574 96.4859 109.0467 127.2637 131.4605 139.4947 152.1488 180.8516 187.1838 208.8354 237.7454 251.5718 274.4878 285.5095 321.1633 338.9068 343.8688 361.6150 380.3220 403.5032 422.2608 427.4334 433.2207 455.1912 460.6133 497.4846 522.1143 525.3768 543.0831 553.0514 590.0200 626.0312 658.9162 666.4682 678.8460 690.4468 696.9823 712.0982 720.6839 731.8217 750.0784 773.9511 788.6698 797.5124 805.2728 817.2294 831.0352 850.3661 854.8101 872.8141 906.6517 907.3631 922.8160 938.3921 975.1792 976.9950 991.2496 1007.4218 1008.8155 1018.0236 1058.9487 1065.2880 1071.6780 1078.5128 1096.4337 1135.8788 1148.3557 1157.4265 1167.9092 1171.7725 1172.9324 1197.1985 1216.3501 1223.2089 1240.9754 1264.8394 1271.4917 1276.9348 1285.0527 1313.1324 1325.9178 1345.3719 1351.9268 1355.8065 1369.9903 1392.9878 1417.6497 1421.3173 1453.6740 1454.6283 1454.9364 1457.6848 1464.2354 1480.1904 1485.0293 1503.8936 1579.7020 1614.8381 1618.1895 1627.5573 1632.0602 1634.7942 1677.5541 2958.9274 2976.9028 2995.4284 3024.6844 3035.6482 3089.1470 3091.0163 3098.4675 3125.0186 3131.4173 3141.1957 3154.7660 3164.7424 3166.3242 3175.8792 3180.1711</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="126">7.4676 7.9755 6.5185 4.8708 4.5012 5.2844 5.5412 7.4974 5.6357 4.8924 6.7705 8.0784 5.1862 5.6137 7.1866 7.3096 1.3792 4.9608 5.0585 3.2512 4.7571 4.9443 5.2019 5.5188 6.4196 5.0430 3.1265 9.6487 3.9530 3.6741 4.8383 4.3075 5.2710 6.5180 6.3392 5.0358 5.5611 5.9576 5.1701 4.8151 7.3057 6.9172 6.3198 5.4609 3.6263 5.7381 3.9356 4.1497 4.2236 5.0988 1.8574 2.4452 1.7989 1.5566 1.4817 2.4573 2.6398 4.4836 1.4160 2.7894 1.6502 1.4146 1.3539 2.7235 1.3519 2.6241 2.5383 3.2924 3.2485 2.7578 3.0782 2.1705 1.6130 3.9151 1.6628 1.4570 2.1024 2.0709 2.2160 1.8839 2.1004 1.8731 2.8505 1.4702 1.1230 1.4982 1.7761 2.0468 2.4709 2.0973 1.3290 2.6659 1.2295 6.0865 5.9311 2.3778 2.6985 2.5007 1.0984 1.0435 1.1199 1.0521 4.1342 4.1365 7.7109 8.0468 10.7930 10.4888 6.8549 12.2792 1.0658 1.0812 1.0362 1.0610 1.0599 1.1026 1.0973 1.1030 1.1068 1.0907 1.0866 1.0907 1.0923 1.0957 1.1004 1.0952</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="126">0.0008 0.0011 0.0018 0.0035 0.0043 0.0070 0.0151 0.0320 0.0309 0.0343 0.0646 0.0823 0.0595 0.0766 0.1385 0.1509 0.0354 0.1652 0.1886 0.1443 0.2285 0.3005 0.3520 0.3845 0.4946 0.4298 0.2999 1.0136 0.4255 0.4063 0.5907 0.5385 0.7686 1.0469 1.0309 0.8751 1.0022 1.2220 1.1938 1.2317 1.9119 1.8781 1.7751 1.5630 1.0834 1.7559 1.2419 1.3756 1.4906 1.8686 0.6960 0.9342 0.7078 0.6334 0.6313 1.0579 1.1848 2.1715 0.6869 1.3996 0.8562 0.7926 0.7614 1.5767 0.8084 1.5735 1.5499 2.1753 2.1721 1.8661 2.1096 1.5373 1.2262 3.0419 1.3124 1.1709 1.7008 1.6786 1.8713 1.6422 1.8516 1.6996 2.6868 1.4004 1.0789 1.4577 1.8044 2.1201 2.6350 2.2585 1.4394 2.9480 1.4057 7.2071 7.0594 2.9605 3.3642 3.1189 1.3752 1.3181 1.4457 1.3671 5.5091 6.0819 11.8471 12.4146 16.8448 16.4607 10.7938 20.3599 5.4979 5.6454 5.4777 5.7191 5.7544 6.1993 6.1772 6.2390 6.3684 6.3012 6.3169 6.3958 6.4455 6.4721 6.5393 6.5258</array>
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               <property>
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                        z3="-1.365656"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-2.059686"
                        y3="-0.980645"
                        z3="-0.90311"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-1.705616"
                        y3="-2.473032"
                        z3="0.983141"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-3.3637"
                        y3="-0.704183"
                        z3="-0.412954"/>
                  <atom elementType="C"
                        id="a23"
                        x3="0.819781"
                        y3="4.650307"
                        z3="0.762963"/>
                  <atom elementType="C"
                        id="a24"
                        x3="0.974926"
                        y3="4.649755"
                        z3="-0.646611"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-2.989631"
                        y3="-2.211803"
                        z3="1.474885"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-3.854782"
                        y3="-1.318706"
                        z3="0.788808"/>
                  <atom elementType="C"
                        id="a27"
                        x3="5.052414"
                        y3="-1.306914"
                        z3="-0.466624"/>
                  <atom elementType="C"
                        id="a28"
                        x3="5.728468"
                        y3="-1.938425"
                        z3="0.752155"/>
                  <atom elementType="H"
                        id="a29"
                        x3="1.156961"
                        y3="-1.694687"
                        z3="1.195968"/>
                  <atom elementType="H"
                        id="a30"
                        x3="0.301079"
                        y3="-1.861457"
                        z3="-1.770338"/>
                  <atom elementType="H"
                        id="a31"
                        x3="0.413179"
                        y3="-3.239656"
                        z3="-0.652727"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-1.740049"
                        y3="-0.492903"
                        z3="-1.829273"/>
                  <atom elementType="H"
                        id="a33"
                        x3="0.689911"
                        y3="3.424388"
                        z3="2.585634"/>
                  <atom elementType="H"
                        id="a34"
                        x3="1.244502"
                        y3="3.423416"
                        z3="-2.4536"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-1.060356"
                        y3="-3.170994"
                        z3="1.530384"/>
                  <atom elementType="H"
                        id="a36"
                        x3="0.702967"
                        y3="5.603319"
                        z3="1.289658"/>
                  <atom elementType="H"
                        id="a37"
                        x3="0.974649"
                        y3="5.602298"
                        z3="-1.186942"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-3.363516"
                        y3="-2.681048"
                        z3="2.388723"/>
                  <atom elementType="H"
                        id="a39"
                        x3="5.036547"
                        y3="-1.997133"
                        z3="-1.32788"/>
                  <atom elementType="H"
                        id="a40"
                        x3="5.513457"
                        y3="-0.34865"
                        z3="-0.752286"/>
                  <atom elementType="H"
                        id="a41"
                        x3="6.793457"
                        y3="-2.13024"
                        z3="0.524901"/>
                  <atom elementType="H"
                        id="a42"
                        x3="5.678048"
                        y3="-1.265156"
                        z3="1.624935"/>
                  <atom elementType="H"
                        id="a43"
                        x3="5.254457"
                        y3="-2.899755"
                        z3="1.010812"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-5.572405"
                        y3="-0.43203"
                        z3="0.67778"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a27" order="S"/>
                  <bond atomRefs2="a1 a17" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a4 a17" order="S"/>
                  <bond atomRefs2="a5 a26" order="S"/>
                  <bond atomRefs2="a5 a44" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a17" order="S"/>
                  <bond atomRefs2="a10 a29" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a11 a31" order="S"/>
                  <bond atomRefs2="a11 a30" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a16 a21" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a18 a23" order="S"/>
                  <bond atomRefs2="a18 a33" order="S"/>
                  <bond atomRefs2="a19 a24" order="S"/>
                  <bond atomRefs2="a19 a34" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a32" order="S"/>
                  <bond atomRefs2="a21 a25" order="S"/>
                  <bond atomRefs2="a21 a35" order="S"/>
                  <bond atomRefs2="a22 a26" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a23 a36" order="S"/>
                  <bond atomRefs2="a24 a37" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a25 a38" order="S"/>
                  <bond atomRefs2="a27 a28" order="S"/>
                  <bond atomRefs2="a27 a39" order="S"/>
                  <bond atomRefs2="a27 a40" order="S"/>
                  <bond atomRefs2="a28 a41" order="S"/>
                  <bond atomRefs2="a28 a42" order="S"/>
                  <bond atomRefs2="a28 a43" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">368.21249999999975</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C19H16N2O7/c1-2-28-19(25)15(10-11-7-8-16(22)14(9-11)21(26)27)20-17(23)12-5-3-4-6-13(12)18(20)24/h3-9,15,22H,2,10H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:28,27,23,24,18,19,21,25,20,11,16,14,15,22,10,26,12,13,17,8,9,5,2,3,4,6,7,1/E:(3,4)(5,6)(12,13)(17,18)(23,24)(26,27)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,19.3,23.1,24.1,25.1,26.1,27.1/rA:44OO1O1O1OO1O1NNCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;;;;s6s7;s8;s10;s2s8;s3s8;s12;s13s14;s11;s1s4s10;s14;s15;s16;s16;s9s20;s18;s19s23;s21;s5s22s25;s1;s27;s10;s11;s11;s20;s18;s19;s21;s23;s24;s25;s27;s27;s28;s28;s28;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
